vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.08 18:34:28
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = CH4 + Si-CH2-Si on Si slat_V4
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.99
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: CH4 + Si-CH2-Si on Si slat_V4
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.015 0.465 0.064- 3 2.32 18 2.42 22 2.42 12 2.44
2 0.003 0.541 0.441- 43 1.67 4 2.33 23 2.35 11 2.35
3 0.249 0.465 0.200- 20 2.32 1 2.32 10 2.33 4 2.37
4 0.249 0.544 0.315- 44 1.66 2 2.33 21 2.34 3 2.37
5 0.000 0.237 0.432- 49 1.84 25 2.29 6 2.29 16 2.33
6 0.250 0.237 0.318- 50 1.84 24 2.29 5 2.29 8 2.33
7 0.000 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.250 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.000 0.387 0.437- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.250 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.008 0.463 0.559- 32 2.32 9 2.34 2 2.35 13 2.37
12 0.004 0.546 0.941- 45 1.65 14 2.32 33 2.36 1 2.44
13 0.253 0.466 0.691- 11 2.37 30 2.38 19 2.41 14 2.41
14 0.247 0.545 0.813- 41 1.71 12 2.32 31 2.34 13 2.41
15 0.250 0.237 0.818- 51 1.84 34 2.29 17 2.33
16 0.000 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.250 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.000 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.250 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.487 0.463 0.068- 3 2.32 37 2.40 31 2.42 22 2.43
21 0.505 0.544 0.432- 42 1.69 23 2.34 4 2.34 30 2.38
22 0.753 0.463 0.190- 23 2.34 29 2.36 1 2.42 20 2.43
23 0.758 0.540 0.312- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.500 0.237 0.432- 52 1.84 25 2.29 6 2.29
25 0.750 0.237 0.318- 53 1.84 24 2.29 5 2.29 27 2.33
26 0.500 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.750 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.500 0.387 0.437- 10 2.34 29 2.34 30 2.36
29 0.750 0.387 0.313- 9 2.34 28 2.34 22 2.36 27 2.37
30 0.494 0.466 0.553- 32 2.31 28 2.36 13 2.38 21 2.38
31 0.487 0.543 0.947- 47 1.68 14 2.34 33 2.38 20 2.42
32 0.747 0.461 0.669- 30 2.31 11 2.32 33 2.40 38 2.46
33 0.746 0.524 0.834- 48 1.73 12 2.36 31 2.38 32 2.40
34 0.500 0.237 0.932- 54 1.84 35 2.29 15 2.29 26 2.33
35 0.750 0.237 0.818- 55 1.84 34 2.29 36 2.33
36 0.750 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.500 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.750 0.387 0.813- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.271 0.666 0.733- 41 1.65 56 1.86 77 2.05 79 2.05
40 0.515 0.666 0.502- 42 1.63 56 1.86 80 2.04 78 2.09
41 0.240 0.602 0.726- 39 1.65 14 1.71
42 0.522 0.601 0.512- 40 1.63 21 1.69
43 0.982 0.592 0.536- 64 0.98 2 1.67
44 0.224 0.598 0.230- 65 0.99 4 1.66
45 0.005 0.603 0.015- 66 0.98 12 1.65
46 0.761 0.593 0.212- 67 0.98 23 1.73
47 0.483 0.594 0.048- 68 0.99 31 1.68
48 0.743 0.463 0.905- 69 1.00 33 1.73 38 2.18
49 0.000 0.165 0.442- 70 0.98 5 1.84
50 0.235 0.165 0.310- 71 0.96 6 1.84
51 0.256 0.164 0.818- 72 0.96 15 1.84
52 0.504 0.165 0.419- 73 0.96 24 1.84
53 0.758 0.165 0.303- 74 0.96 25 1.84
54 0.507 0.165 0.910- 75 0.96 34 1.84
55 0.750 0.165 0.800- 76 0.96 35 1.84
56 0.313 0.691 0.574- 61 1.10 59 1.10 40 1.86 39 1.86
57 0.519 0.837 0.467- 62 1.10 60 1.10 63 1.10 58 1.10
58 0.378 0.840 0.451- 57 1.10
59 0.201 0.679 0.516- 56 1.10
60 0.579 0.876 0.449- 57 1.10
61 0.318 0.734 0.577- 56 1.10
62 0.576 0.808 0.405- 57 1.10
63 0.544 0.826 0.563- 57 1.10
64 0.068 0.594 0.603- 43 0.98
65 0.303 0.603 0.158- 44 0.99
66 0.940 0.604 0.093- 45 0.98
67 0.734 0.627 0.252- 46 0.98
68 0.587 0.595 0.102- 47 0.99
69 0.757 0.464 0.997- 48 1.00
70 0.882 0.150 0.446- 49 0.98
71 0.350 0.150 0.306- 50 0.96
72 0.139 0.151 0.821- 51 0.96
73 0.387 0.151 0.419- 52 0.96
74 0.642 0.151 0.303- 53 0.96
75 0.390 0.151 0.909- 54 0.96
76 0.868 0.152 0.794- 55 0.96
77 0.476 0.684 0.847- 39 2.05
78 0.524 0.689 0.317- 40 2.09
79 0.056 0.703 0.805- 39 2.05
80 0.732 0.699 0.578- 40 2.04
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.014779110 0.465084920 0.064030210
0.002976560 0.540610270 0.441094630
0.249274650 0.464854080 0.200032410
0.249010850 0.544486330 0.314886430
0.000000000 0.237112510 0.432492700
0.250000000 0.237112510 0.317507300
0.000000000 0.310029870 0.063109840
0.250000000 0.310029870 0.186890160
0.000000000 0.386534000 0.436722290
0.250000000 0.386534000 0.313277710
0.007667000 0.462873030 0.558954510
0.003622200 0.545731700 0.941429320
0.253408780 0.466011390 0.691149460
0.246574770 0.545489990 0.813379770
0.250000000 0.237112510 0.817507300
0.000000000 0.310029870 0.563109840
0.250000000 0.310029870 0.686890160
0.000000000 0.386534000 0.936722290
0.250000000 0.386534000 0.813277710
0.487425370 0.463032120 0.067625740
0.505226480 0.544021180 0.432441100
0.753110550 0.463139480 0.189729250
0.757695820 0.539558810 0.311596470
0.500000000 0.237112510 0.432492700
0.750000000 0.237112510 0.317507300
0.500000000 0.310029870 0.063109840
0.750000000 0.310029870 0.186890160
0.500000000 0.386534000 0.436722290
0.750000000 0.386534000 0.313277710
0.493967210 0.465532390 0.552918790
0.486974730 0.543482870 0.946812730
0.747459970 0.461182400 0.668526950
0.745580660 0.524480810 0.833876970
0.500000000 0.237112510 0.932492700
0.750000000 0.237112510 0.817507300
0.750000000 0.310029870 0.686890160
0.500000000 0.386534000 0.936722290
0.750000000 0.386534000 0.813277710
0.271392730 0.666177420 0.733334780
0.515280760 0.665503820 0.501571230
0.239747990 0.601678110 0.725887370
0.521817680 0.601404790 0.511626770
0.981796680 0.592360030 0.535934420
0.223747970 0.598351400 0.229599340
0.004958810 0.602924000 0.015031930
0.760805280 0.592967160 0.211921840
0.482896310 0.593840060 0.047680860
0.743304120 0.463084200 0.904754060
0.000000000 0.164563150 0.441515980
0.235005480 0.164664960 0.310462650
0.255584000 0.164480540 0.818083430
0.503836590 0.164707380 0.418772630
0.758200130 0.164780390 0.302685210
0.506972920 0.165148230 0.909713790
0.750000000 0.164840640 0.800160970
0.313087240 0.691010770 0.574441790
0.519055040 0.837443890 0.467033540
0.377874750 0.840023660 0.450940460
0.201020240 0.679343000 0.516386230
0.578682300 0.876071430 0.449228910
0.317524650 0.734496800 0.576709910
0.575951870 0.807966270 0.404772390
0.544209380 0.825961050 0.563037530
0.067769710 0.594391970 0.603212330
0.303169490 0.602761470 0.158324900
0.940330860 0.604407550 0.093461110
0.733945140 0.626770930 0.252474250
0.587382850 0.595114100 0.102055320
0.756860500 0.464078120 0.996732530
0.882139210 0.150093060 0.445907580
0.350189670 0.149864390 0.306410130
0.138571940 0.151003270 0.821011690
0.386508910 0.151425750 0.419201570
0.641693480 0.150851940 0.302920650
0.390237580 0.151404860 0.908548550
0.868016280 0.152376070 0.794326480
0.475864070 0.683762220 0.847461010
0.523911320 0.688737080 0.316980470
0.055710230 0.702505230 0.805301430
0.732485110 0.698667120 0.577749390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 196
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 15 2 19 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = CH4 + Si-CH2-Si on Si slat_V4
POSCAR = CH4 + Si-CH2-Si on Si slat_V4
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 305.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.860089 1.625333 10.064954 0.739753
Thomas-Fermi vector in A = 1.977542
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 43
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.01477911 0.46508492 0.06403021
0.00297656 0.54061027 0.44109463
0.24927465 0.46485408 0.20003241
0.24901085 0.54448633 0.31488643
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00766700 0.46287303 0.55895451
0.00362220 0.54573170 0.94142932
0.25340878 0.46601139 0.69114946
0.24657477 0.54548999 0.81337977
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.48742537 0.46303212 0.06762574
0.50522648 0.54402118 0.43244110
0.75311055 0.46313948 0.18972925
0.75769582 0.53955881 0.31159647
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.49396721 0.46553239 0.55291879
0.48697473 0.54348287 0.94681273
0.74745997 0.46118240 0.66852695
0.74558066 0.52448081 0.83387697
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.27139273 0.66617742 0.73333478
0.51528076 0.66550382 0.50157123
0.23974799 0.60167811 0.72588737
0.52181768 0.60140479 0.51162677
0.98179668 0.59236003 0.53593442
0.22374797 0.59835140 0.22959934
0.00495881 0.60292400 0.01503193
0.76080528 0.59296716 0.21192184
0.48289631 0.59384006 0.04768086
0.74330412 0.46308420 0.90475406
0.00000000 0.16456315 0.44151598
0.23500548 0.16466496 0.31046265
0.25558400 0.16448054 0.81808343
0.50383659 0.16470738 0.41877263
0.75820013 0.16478039 0.30268521
0.50697292 0.16514823 0.90971379
0.75000000 0.16484064 0.80016097
0.31308724 0.69101077 0.57444179
0.51905504 0.83744389 0.46703354
0.37787475 0.84002366 0.45094046
0.20102024 0.67934300 0.51638623
0.57868230 0.87607143 0.44922891
0.31752465 0.73449680 0.57670991
0.57595187 0.80796627 0.40477239
0.54420938 0.82596105 0.56303753
0.06776971 0.59439197 0.60321233
0.30316949 0.60276147 0.15832490
0.94033086 0.60440755 0.09346111
0.73394514 0.62677093 0.25247425
0.58738285 0.59511410 0.10205532
0.75686050 0.46407812 0.99673253
0.88213921 0.15009306 0.44590758
0.35018967 0.14986439 0.30641013
0.13857194 0.15100327 0.82101169
0.38650891 0.15142575 0.41920157
0.64169348 0.15085194 0.30292065
0.39023758 0.15140486 0.90854855
0.86801628 0.15237607 0.79432648
0.47586407 0.68376222 0.84746101
0.52391132 0.68873708 0.31698047
0.05571023 0.70250523 0.80530143
0.73248511 0.69866712 0.57774939
position of ions in cartesian coordinates (Angst):
0.11325380 11.77883370 0.69391203
0.02280968 13.69160382 4.78025719
1.91021657 11.77298740 2.16780324
1.90819504 13.78976969 3.41250611
0.00000000 6.00515885 4.68703584
1.91577500 6.00515885 3.44090916
0.00000000 7.85187849 0.68393774
1.91577500 7.85187849 2.02537726
0.00000000 9.78943739 4.73287300
1.91577500 9.78943739 3.39507200
0.05875299 11.72281493 6.05753535
0.02775728 13.82131018 10.20251431
1.94189682 11.80229767 7.49016640
1.88952712 13.81518858 8.81480805
1.91577500 6.00515885 8.85953916
0.00000000 7.85187849 6.10256774
1.91577500 7.85187849 7.44400726
0.00000000 9.78943739 10.15150300
1.91577500 9.78943739 8.81370200
3.73518935 11.72684408 0.73287773
3.87160104 13.77798921 4.68647664
5.77116146 11.72956310 2.05614521
5.80629884 13.66497433 3.37685196
3.83155000 6.00515885 4.68703584
5.74732500 6.00515885 3.44090916
3.83155000 7.85187849 0.68393774
5.74732500 7.85187849 2.02537726
3.83155000 9.78943739 4.73287300
5.74732500 9.78943739 3.39507200
3.78532013 11.79016642 5.99212469
3.73173605 13.76435586 10.26085573
5.72786050 11.67999770 7.24500037
5.71345916 13.28310589 9.03694153
3.83155000 6.00515885 10.10566584
5.74732500 6.00515885 8.85953916
5.74732500 7.85187849 7.44400726
3.83155000 9.78943739 10.15150300
5.74732500 9.78943739 8.81370200
2.07970963 16.87174257 7.94733968
3.94864799 16.85468285 5.43565783
1.83721282 15.23822015 7.86663016
3.99874106 15.23129799 5.54463233
7.52360614 15.00222859 5.80806065
1.71460307 15.15396723 2.48822774
0.03799986 15.26977381 0.16290493
5.83012694 15.01760489 2.29665208
3.70048271 15.03971213 0.51672988
5.69601380 11.72816307 9.80505498
0.00000000 4.16775925 4.78482347
1.80087049 4.17033771 3.36456446
1.95856575 4.16566705 8.86578283
3.86095017 4.17141205 4.53834787
5.81016342 4.17326111 3.28027832
3.88498418 4.18257710 9.85880487
5.74732500 4.17478702 8.67155247
2.39921883 17.50067696 6.22537503
3.97757068 21.20927145 5.06136390
2.89569200 21.27460722 4.88695901
1.54043820 17.20517669 5.59621183
4.43450033 22.18756025 4.86841050
2.43322315 18.60201286 6.24995524
4.41357677 20.46271535 4.38662363
4.17033090 20.91845474 6.10178410
0.51932606 15.05368991 6.53716886
2.32321812 15.26565754 1.71580811
7.20584941 15.30734649 1.01286235
5.62429500 15.87372593 2.73612909
4.50117352 15.07197872 1.10600004
5.79989770 11.75333528 10.80184958
6.75992098 3.80128686 4.83241638
2.68353846 3.79549551 3.32064625
1.06189063 3.82433902 8.89751715
2.96185643 3.83503883 4.54299641
4.91736131 3.82050640 3.28282984
2.99042960 3.83450977 9.84617686
6.65169556 3.85910682 8.60832259
3.64659395 17.31709874 9.18415531
4.01478484 17.44309304 3.43519977
0.42691306 17.79178796 8.72726098
5.61310665 17.69458321 6.26122035
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 234471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7473. kBytes
fftplans : 19706. kBytes
grid : 55157. kBytes
one-center: 245. kBytes
wavefun : 121890. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 305.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1389
Maximum index for augmentation-charges 1075 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1784281E+04 (-0.1042778E+05)
number of electron 305.0000000 magnetization
augmentation part 305.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -30566.08121076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.06557046
PAW double counting = 10281.88698126 -9606.89819581
entropy T*S EENTRO = 0.00510505
eigenvalues EBANDS = -421.67351292
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1784.28109792 eV
energy without entropy = 1784.27599287 energy(sigma->0) = 1784.27939624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1934185E+04 (-0.1848074E+04)
number of electron 305.0000000 magnetization
augmentation part 305.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -30566.08121076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.06557046
PAW double counting = 10281.88698126 -9606.89819581
entropy T*S EENTRO = 0.02329056
eigenvalues EBANDS = -2355.87621465
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.90341830 eV
energy without entropy = -149.92670886 energy(sigma->0) = -149.91118182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2890859E+03 (-0.2847987E+03)
number of electron 305.0000000 magnetization
augmentation part 305.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -30566.08121076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.06557046
PAW double counting = 10281.88698126 -9606.89819581
entropy T*S EENTRO = -0.03580687
eigenvalues EBANDS = -2644.90300854
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.98930962 eV
energy without entropy = -438.95350275 energy(sigma->0) = -438.97737400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1293963E+02 (-0.1287810E+02)
number of electron 305.0000000 magnetization
augmentation part 305.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -30566.08121076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.06557046
PAW double counting = 10281.88698126 -9606.89819581
entropy T*S EENTRO = -0.04344333
eigenvalues EBANDS = -2657.83500573
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.92894327 eV
energy without entropy = -451.88549994 energy(sigma->0) = -451.91446216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5174044E+00 (-0.5171313E+00)
number of electron 304.9999679 magnetization
augmentation part -0.4947923 magnetization
Broyden mixing:
rms(total) = 0.41578E+01 rms(broyden)= 0.41547E+01
rms(prec ) = 0.43421E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -30566.08121076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.06557046
PAW double counting = 10281.88698126 -9606.89819581
entropy T*S EENTRO = -0.04373188
eigenvalues EBANDS = -2658.35212158
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.44634766 eV
energy without entropy = -452.40261579 energy(sigma->0) = -452.43177037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3369791E+02 (-0.1287415E+02)
number of electron 304.9999758 magnetization
augmentation part -2.4403776 magnetization
Broyden mixing:
rms(total) = 0.25172E+01 rms(broyden)= 0.25161E+01
rms(prec ) = 0.25493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -30945.92856023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.83707304
PAW double counting = 16571.61238688 -15903.46812677
entropy T*S EENTRO = 0.00811882
eigenvalues EBANDS = -2262.78569197
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.74843961 eV
energy without entropy = -418.75655843 energy(sigma->0) = -418.75114589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3443799E-01 (-0.2216720E+01)
number of electron 304.9999762 magnetization
augmentation part -3.0137525 magnetization
Broyden mixing:
rms(total) = 0.11540E+01 rms(broyden)= 0.11537E+01
rms(prec ) = 0.11834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31015.72417732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.67948127
PAW double counting = 23583.69553440 -22916.09848758
entropy T*S EENTRO = -0.02969105
eigenvalues EBANDS = -2197.21302197
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.71400162 eV
energy without entropy = -418.68431057 energy(sigma->0) = -418.70410461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7098885E+00 (-0.3460842E+00)
number of electron 304.9999751 magnetization
augmentation part -2.7352551 magnetization
Broyden mixing:
rms(total) = 0.57675E+00 rms(broyden)= 0.57665E+00
rms(prec ) = 0.60131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.2202 0.9679 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31031.51822200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.48057269
PAW double counting = 26320.35895725 -25652.73736358
entropy T*S EENTRO = 0.02755648
eigenvalues EBANDS = -2182.59197462
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.00411315 eV
energy without entropy = -418.03166962 energy(sigma->0) = -418.01329864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1335281E+00 (-0.1804048E+00)
number of electron 304.9999754 magnetization
augmentation part -2.6810682 magnetization
Broyden mixing:
rms(total) = 0.25764E+00 rms(broyden)= 0.25750E+00
rms(prec ) = 0.30143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.4602 0.9909 0.9909 0.5990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31098.68722956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.39886970
PAW double counting = 28994.32986002 -28327.18377584
entropy T*S EENTRO = -0.03050231
eigenvalues EBANDS = -2118.67416769
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87058504 eV
energy without entropy = -417.84008272 energy(sigma->0) = -417.86041760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1438913E+00 (-0.3375662E-01)
number of electron 304.9999755 magnetization
augmentation part -2.7205066 magnetization
Broyden mixing:
rms(total) = 0.10632E+00 rms(broyden)= 0.10619E+00
rms(prec ) = 0.11576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.4792 1.0056 1.0056 0.9347 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31115.24021983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.66240833
PAW double counting = 29654.26028822 -28987.23439692
entropy T*S EENTRO = 0.00116106
eigenvalues EBANDS = -2103.15229526
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72669377 eV
energy without entropy = -417.72785483 energy(sigma->0) = -417.72708079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3698485E-02 (-0.1247611E-01)
number of electron 304.9999755 magnetization
augmentation part -2.7496781 magnetization
Broyden mixing:
rms(total) = 0.77615E-01 rms(broyden)= 0.77588E-01
rms(prec ) = 0.82012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
2.4786 1.4148 1.0053 0.8930 0.8930 0.5198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31123.51855623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.78849675
PAW double counting = 29626.16022614 -28959.08031921
entropy T*S EENTRO = -0.01057370
eigenvalues EBANDS = -2095.03862966
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72299529 eV
energy without entropy = -417.71242159 energy(sigma->0) = -417.71947072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3791681E-02 (-0.5119951E-02)
number of electron 304.9999754 magnetization
augmentation part -2.7467002 magnetization
Broyden mixing:
rms(total) = 0.47537E-01 rms(broyden)= 0.47517E-01
rms(prec ) = 0.50974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
2.5567 1.7671 0.9255 0.9255 0.9619 0.9619 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31128.51669809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.85556350
PAW double counting = 29461.82214749 -28794.68676129
entropy T*S EENTRO = -0.01079261
eigenvalues EBANDS = -2090.16660658
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72678697 eV
energy without entropy = -417.71599435 energy(sigma->0) = -417.72318943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4329932E-03 (-0.8210699E-03)
number of electron 304.9999755 magnetization
augmentation part -2.7470866 magnetization
Broyden mixing:
rms(total) = 0.25687E-01 rms(broyden)= 0.25682E-01
rms(prec ) = 0.28738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
2.4895 2.4895 0.9777 0.9264 0.9264 0.9714 0.9714 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31133.73073392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.93826655
PAW double counting = 29386.28782695 -28719.11704601
entropy T*S EENTRO = -0.00903128
eigenvalues EBANDS = -2085.07286288
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72721996 eV
energy without entropy = -417.71818868 energy(sigma->0) = -417.72420953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2332376E-02 (-0.7859742E-03)
number of electron 304.9999755 magnetization
augmentation part -2.7395226 magnetization
Broyden mixing:
rms(total) = 0.15372E-01 rms(broyden)= 0.15362E-01
rms(prec ) = 0.18138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.5256 2.5256 1.2211 1.0010 1.0010 0.8849 0.8849 0.5346 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31138.32713376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.93713868
PAW double counting = 29257.80855398 -28590.59671599
entropy T*S EENTRO = -0.01051226
eigenvalues EBANDS = -2080.51724361
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72955234 eV
energy without entropy = -417.71904007 energy(sigma->0) = -417.72604825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6495640E-03 (-0.1544993E-03)
number of electron 304.9999755 magnetization
augmentation part -2.7355110 magnetization
Broyden mixing:
rms(total) = 0.81889E-02 rms(broyden)= 0.81861E-02
rms(prec ) = 0.11025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
2.7360 2.5089 1.4159 0.9899 0.9899 0.9494 0.9494 0.5345 0.8734 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31140.69016719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.97482721
PAW double counting = 29238.52549214 -28571.31516972
entropy T*S EENTRO = -0.00974773
eigenvalues EBANDS = -2078.19179725
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73020190 eV
energy without entropy = -417.72045417 energy(sigma->0) = -417.72695266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1379394E-02 (-0.1519529E-03)
number of electron 304.9999754 magnetization
augmentation part -2.7377282 magnetization
Broyden mixing:
rms(total) = 0.60666E-02 rms(broyden)= 0.60621E-02
rms(prec ) = 0.81470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.6607 2.6607 1.7580 1.2172 0.9801 0.9801 0.8750 0.8750 0.5339 0.7511
0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31144.13232838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.03080124
PAW double counting = 29242.45949017 -28575.25312504
entropy T*S EENTRO = -0.00955095
eigenvalues EBANDS = -2074.80322896
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73158129 eV
energy without entropy = -417.72203034 energy(sigma->0) = -417.72839764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1358399E-02 (-0.5699959E-04)
number of electron 304.9999754 magnetization
augmentation part -2.7390930 magnetization
Broyden mixing:
rms(total) = 0.65015E-02 rms(broyden)= 0.64996E-02
rms(prec ) = 0.78277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.7689 2.7689 2.1047 0.9506 0.9506 1.1394 0.9086 0.9086 0.8840 0.8840
0.5341 0.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31146.55637092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.04921707
PAW double counting = 29246.36527010 -28579.16060452
entropy T*S EENTRO = -0.00958755
eigenvalues EBANDS = -2072.39722449
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73293969 eV
energy without entropy = -417.72335214 energy(sigma->0) = -417.72974384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1046653E-02 (-0.4866626E-04)
number of electron 304.9999755 magnetization
augmentation part -2.7385667 magnetization
Broyden mixing:
rms(total) = 0.28827E-02 rms(broyden)= 0.28798E-02
rms(prec ) = 0.41353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
3.3731 2.4071 2.1138 1.2459 1.0008 1.0008 0.9802 0.9802 0.8627 0.8627
0.5339 0.7568 0.7568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31148.51853709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.05959800
PAW double counting = 29246.78341611 -28579.57672692
entropy T*S EENTRO = -0.00948459
eigenvalues EBANDS = -2070.44861249
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73398635 eV
energy without entropy = -417.72450176 energy(sigma->0) = -417.73082482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6704423E-03 (-0.2570150E-04)
number of electron 304.9999755 magnetization
augmentation part -2.7379074 magnetization
Broyden mixing:
rms(total) = 0.25684E-02 rms(broyden)= 0.25669E-02
rms(prec ) = 0.34665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
3.9588 2.6401 2.2456 1.5781 0.9241 0.9241 0.8775 0.8775 0.9948 0.9948
0.9112 0.9112 0.5340 0.7066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31149.88600175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.07001962
PAW double counting = 29247.75486886 -28580.54650143
entropy T*S EENTRO = -0.00958537
eigenvalues EBANDS = -2069.09381735
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73465679 eV
energy without entropy = -417.72507142 energy(sigma->0) = -417.73146167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.9241514E-03 (-0.8579082E-05)
number of electron 304.9999755 magnetization
augmentation part -2.7375150 magnetization
Broyden mixing:
rms(total) = 0.19480E-02 rms(broyden)= 0.19477E-02
rms(prec ) = 0.24069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
4.7875 2.6018 2.4752 1.9147 0.9967 0.9967 1.1662 0.9778 0.9778 0.8802
0.8802 0.5340 0.8561 0.8561 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31151.77068357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.07645511
PAW double counting = 29252.62914378 -28585.42120736
entropy T*S EENTRO = -0.00957118
eigenvalues EBANDS = -2067.21607835
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73558094 eV
energy without entropy = -417.72600976 energy(sigma->0) = -417.73239055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4552577E-03 (-0.1136171E-04)
number of electron 304.9999755 magnetization
augmentation part -2.7377242 magnetization
Broyden mixing:
rms(total) = 0.97584E-03 rms(broyden)= 0.97401E-03
rms(prec ) = 0.12517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
5.2218 2.7476 2.4193 1.7863 1.0020 1.0020 1.1758 0.9950 0.9950 0.8753
0.8753 0.9649 0.8121 0.8121 0.5340 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31152.86476584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08360463
PAW double counting = 29255.61579380 -28588.40925767
entropy T*S EENTRO = -0.00959333
eigenvalues EBANDS = -2066.12817842
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73603620 eV
energy without entropy = -417.72644287 energy(sigma->0) = -417.73283842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1501118E-03 (-0.3113428E-05)
number of electron 304.9999755 magnetization
augmentation part -2.7380172 magnetization
Broyden mixing:
rms(total) = 0.11671E-02 rms(broyden)= 0.11667E-02
rms(prec ) = 0.13344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
5.7932 2.9967 2.4985 1.7048 1.7048 1.0013 1.0013 1.0534 1.0534 0.8922
0.8922 0.9177 0.9177 0.5340 0.8332 0.7991 0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31153.12613600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08318263
PAW double counting = 29255.33776683 -28588.13121215
entropy T*S EENTRO = -0.00956567
eigenvalues EBANDS = -2065.86658259
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73618631 eV
energy without entropy = -417.72662064 energy(sigma->0) = -417.73299775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1728965E-03 (-0.8844270E-06)
number of electron 304.9999755 magnetization
augmentation part -2.7379816 magnetization
Broyden mixing:
rms(total) = 0.81250E-03 rms(broyden)= 0.81245E-03
rms(prec ) = 0.91613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
6.5653 2.9137 2.7245 2.3420 1.4072 1.0246 1.0246 1.1408 1.1408 0.8802
0.8802 0.9819 0.9819 0.5340 0.9136 0.9136 0.8170 0.7045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31153.39641615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08257470
PAW double counting = 29255.00797154 -28587.80139527
entropy T*S EENTRO = -0.00956984
eigenvalues EBANDS = -2065.59588482
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73635921 eV
energy without entropy = -417.72678937 energy(sigma->0) = -417.73316926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1288940E-03 (-0.1306961E-05)
number of electron 304.9999755 magnetization
augmentation part -2.7378634 magnetization
Broyden mixing:
rms(total) = 0.30062E-03 rms(broyden)= 0.30019E-03
rms(prec ) = 0.37929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
7.0989 3.5872 2.8718 2.3237 1.5185 1.0191 1.0191 1.2003 1.0543 1.0543
0.8779 0.8779 0.9483 0.9483 0.5340 0.9413 0.9413 0.7273 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31153.54130994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08152488
PAW double counting = 29253.12092788 -28585.91374707
entropy T*S EENTRO = -0.00958959
eigenvalues EBANDS = -2065.45065489
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73648810 eV
energy without entropy = -417.72689851 energy(sigma->0) = -417.73329157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6902280E-04 (-0.7251360E-06)
number of electron 304.9999755 magnetization
augmentation part -2.7377526 magnetization
Broyden mixing:
rms(total) = 0.43173E-03 rms(broyden)= 0.43161E-03
rms(prec ) = 0.45864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
7.3237 3.7591 2.8664 2.3747 1.7415 1.3848 1.0593 1.0593 1.0573 1.0573
0.8715 0.8715 0.9632 0.9632 0.5340 0.9155 0.9155 0.8191 0.8191 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31153.59141565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08098393
PAW double counting = 29252.82979632 -28585.62260448
entropy T*S EENTRO = -0.00958307
eigenvalues EBANDS = -2065.40009480
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73655712 eV
energy without entropy = -417.72697405 energy(sigma->0) = -417.73336277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1909760E-04 (-0.2215810E-06)
number of electron 304.9999755 magnetization
augmentation part -2.7377465 magnetization
Broyden mixing:
rms(total) = 0.38421E-03 rms(broyden)= 0.38419E-03
rms(prec ) = 0.40123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
7.5215 3.9176 2.7613 2.3921 1.7178 1.5057 1.1357 1.1357 1.0087 1.0087
1.0181 1.0181 0.8677 0.8677 0.9174 0.9174 0.5340 0.8774 0.8652 0.7627
0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31153.59616364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08083933
PAW double counting = 29252.78605382 -28585.57887573
entropy T*S EENTRO = -0.00958385
eigenvalues EBANDS = -2065.39520679
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73657622 eV
energy without entropy = -417.72699237 energy(sigma->0) = -417.73338161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9830846E-05 (-0.9659911E-07)
number of electron 304.9999755 magnetization
augmentation part -2.7377465 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 129.36048887
Ewald energy TEWEN = 18994.82175139
-Hartree energ DENC = -31153.59703246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08082611
PAW double counting = 29253.05963151 -28585.85249007
entropy T*S EENTRO = -0.00958390
eigenvalues EBANDS = -2065.39429788
atomic energy EATOM = 12776.79412037
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73658605 eV
energy without entropy = -417.72700215 energy(sigma->0) = -417.73339142
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -89.0026 2 -89.1653 3 -88.8100 4 -89.1085 5 -88.9528
6 -89.2515 7 -88.8433 8 -88.9348 9 -88.9322 10 -88.9122
11 -88.8762 12 -89.1751 13 -89.1653 14 -89.5822 15 -89.8208
16 -88.8935 17 -89.3004 18 -88.9950 19 -89.1236 20 -89.0485
21 -89.4158 22 -89.0837 23 -89.4697 24 -89.4380 25 -89.1496
26 -88.8132 27 -88.9475 28 -88.7209 29 -89.0175 30 -88.8845
31 -89.3890 32 -88.9334 33 -89.1960 34 -89.0237 35 -89.5914
36 -89.0927 37 -88.9917 38 -89.1113 39 -90.7364 40 -90.7100
41 -76.7899 42 -76.5111 43 -75.9745 44 -75.7564 45 -75.8137
46 -76.9029 47 -76.2727 48 -76.8455 49 -74.8055 50 -75.4592
51 -76.4621 52 -75.7568 53 -75.0844 54 -74.6818 55 -75.6503
56 -54.2717 57 -53.0733 58 -36.6255 59 -38.0830 60 -36.5804
61 -38.0789 62 -36.5977 63 -36.6265 64 -39.9265 65 -39.3875
66 -39.6083 67 -40.7043 68 -39.8770 69 -40.6647 70 -38.7047
71 -40.2643 72 -40.6219 73 -40.2745 74 -39.2528 75 -38.9627
76 -39.9821 77 -96.2048 78 -96.4300 79 -96.1108 80 -96.1278
E-fermi : 0.2669 XC(G=0): -5.7395 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.9297 2.00000
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10 -19.9557 2.00000
11 -19.7167 2.00000
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13 -18.8563 2.00000
14 -18.6341 2.00000
15 -18.5536 2.00000
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18 -15.9349 2.00000
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20 -13.2936 2.00000
21 -12.0032 2.00000
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31 -9.7262 2.00000
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153 0.1660 1.74512
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.090 26.638 -0.000 -0.000 -0.002 -0.000 -0.000 -0.004
26.638 37.176 -0.000 -0.000 -0.003 -0.000 -0.001 -0.005
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-0.004 -0.005 -0.000 0.001 7.981 -0.000 0.001 14.891
total augmentation occupancy for first ion, spin component: 1
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0.027 -0.027 -0.006 -0.052 -0.664 0.002 0.016 0.163
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24570.27319-28419.84200 22844.33350 137.72049 145.98984 -4.13742
Hartree 28126.94691-23803.13339 26829.81411 59.80820 39.24114 -34.24914
E(xc) -1153.17004 -1152.21072 -1154.40343 0.28668 0.50155 0.46795
Local -56783.40231 48172.58280-53813.30052 -173.56140 -164.43244 49.42690
n-local 1437.81976 1432.14872 1421.79444 0.75856 1.86423 -1.60090
augment -212.51415 -213.23349 -206.36850 -1.13000 -0.94233 0.77809
Kinetic 3925.22513 3807.72920 3966.01591 -23.55252 -25.69789 -9.94392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.5389739 -46.5983950 17.2459967 0.3300160 -3.4759101 0.7415720
in kB 30.8808550 -35.4966626 13.1372621 0.2513921 -2.6477995 0.5648978
external PRESSURE = 2.8404848 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11325 11.77883 0.69391 -0.000680 0.003170 -0.021869
0.02281 13.69160 4.78026 0.022989 0.020496 0.004746
1.91022 11.77299 2.16780 -0.002775 -0.104318 -0.045196
1.90820 13.78977 3.41251 -0.020249 0.027663 0.059182
0.00000 6.00516 4.68704 -0.217820 -2.915529 -0.109467
1.91578 6.00516 3.44091 -0.543798 -2.188502 0.398290
0.00000 7.85188 0.68394 0.072444 -0.235703 -0.627919
1.91578 7.85188 2.02538 -0.052990 0.227803 -0.625186
0.00000 9.78944 4.73287 0.186596 -0.303849 -0.007953
1.91578 9.78944 3.39507 0.079125 -0.297568 0.226532
0.05875 11.72281 6.05754 -0.049403 -0.025064 -0.053228
0.02776 13.82131 10.20251 -0.041873 0.021521 -0.079894
1.94190 11.80230 7.49017 0.030767 -0.068556 -0.129987
1.88953 13.81519 8.81481 -0.004915 0.066052 0.107390
1.91578 6.00516 8.85954 -0.294453 -1.329745 0.774454
0.00000 7.85188 6.10257 -0.091215 0.197822 0.100550
1.91578 7.85188 7.44401 0.080548 -0.041683 -0.828671
0.00000 9.78944 10.15150 0.428512 -0.322543 0.602496
1.91578 9.78944 8.81370 0.095995 0.063621 -0.144795
3.73519 11.72684 0.73288 -0.005813 -0.045320 -0.027676
3.87160 13.77799 4.68648 0.014417 -0.005600 0.059679
5.77116 11.72956 2.05615 0.021105 -0.098520 -0.026461
5.80630 13.66497 3.37685 -0.009602 0.011382 0.032787
3.83155 6.00516 4.68704 0.097828 -1.654018 0.369006
5.74733 6.00516 3.44091 0.386199 -2.495647 0.073757
3.83155 7.85188 0.68394 -0.116987 0.001995 0.483245
5.74733 7.85188 2.02538 0.021560 0.197516 -0.574851
3.83155 9.78944 4.73287 -0.161505 -0.312599 0.624282
5.74733 9.78944 3.39507 -0.117375 -0.004044 0.114952
3.78532 11.79017 5.99212 -0.010048 -0.009443 -0.144486
3.73174 13.76436 10.26086 0.013596 0.007995 -0.065268
5.72786 11.68000 7.24500 0.003315 -0.075924 -0.007804
5.71346 13.28311 9.03694 -0.000588 -0.003703 0.044676
3.83155 6.00516 10.10567 0.135962 -2.639081 -0.606092
5.74733 6.00516 8.85954 0.397145 -2.260579 -0.053929
5.74733 7.85188 7.44401 0.014829 -0.373234 -0.494013
3.83155 9.78944 10.15150 -0.382270 -0.408146 0.300022
5.74733 9.78944 8.81370 -0.203736 0.464008 -0.578006
2.07971 16.87174 7.94734 0.006831 0.049502 0.011520
3.94865 16.85468 5.43566 0.010947 0.044417 -0.004751
1.83721 15.23822 7.86663 0.003579 -0.093451 -0.006035
3.99874 15.23130 5.54463 0.000273 0.011800 -0.031502
7.52361 15.00223 5.80806 -0.003164 -0.018715 -0.001558
1.71460 15.15397 2.48823 0.000276 -0.037017 0.000365
0.03800 15.26977 0.16290 0.017801 -0.014428 0.000933
5.83013 15.01760 2.29665 0.009760 -0.022939 0.005952
3.70048 15.03971 0.51673 -0.003931 -0.027152 0.000684
5.69601 11.72816 9.80505 0.063235 0.052967 0.040009
0.00000 4.16776 4.78482 0.494082 2.774308 2.275482
1.80087 4.17034 3.36456 -1.022642 2.546953 -1.964124
1.95857 4.16567 8.86578 -2.377496 2.361895 -1.803439
3.86095 4.17141 4.53835 1.143894 1.714643 2.130805
5.81016 4.17326 3.28028 1.324592 3.015792 -1.897050
3.88498 4.18258 9.85880 2.201444 2.961093 3.466175
5.74733 4.17479 8.67155 0.884925 3.132708 -0.606256
2.39922 17.50068 6.22538 -0.004000 0.006992 -0.003149
3.97757 21.20927 5.06136 -0.013935 0.006688 0.000400
2.89569 21.27461 4.88696 0.009476 0.006105 0.004941
1.54044 17.20518 5.59621 0.000839 0.003549 0.000057
4.43450 22.18756 4.86841 -0.005240 0.001393 0.002680
2.43322 18.60201 6.24996 0.000946 -0.015604 0.004109
4.41358 20.46272 4.38662 0.003223 0.008628 -0.006330
4.17033 20.91845 6.10178 -0.000411 0.009439 0.001971
0.51933 15.05369 6.53717 -0.003955 0.007779 -0.009620
2.32322 15.26566 1.71581 0.009560 0.010435 -0.007701
7.20585 15.30735 1.01286 -0.006419 0.001232 0.000265
5.62430 15.87373 2.73613 -0.007655 0.005889 0.001808
4.50117 15.07198 1.10600 0.007895 0.007394 0.000304
5.79990 11.75334 10.80185 -0.019594 0.022814 -0.031820
6.75992 3.80129 4.83242 -0.270246 0.212151 -0.145835
2.68354 3.79550 3.32065 0.597155 -0.197405 -1.819627
1.06189 3.82434 8.89752 -1.004421 -0.450405 -0.290030
2.96186 3.83504 4.54300 -1.017876 -0.183972 1.693973
4.91736 3.82051 3.28283 -0.843703 -0.180873 0.046101
2.99043 3.83451 9.84618 -0.887390 -0.426635 0.271431
6.65170 3.85911 8.60832 0.934504 -0.364374 -0.439888
3.64659 17.31710 9.18416 -0.011892 -0.011754 -0.009764
4.01478 17.44309 3.43520 0.001696 -0.006019 0.003486
0.42691 17.79179 8.72726 0.008117 -0.015215 -0.005909
5.61311 17.69458 6.26122 -0.005919 -0.002732 -0.002360
-----------------------------------------------------------------------------------
total drift: 0.026560 0.046508 0.051811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -417.7365860521 eV
energy without entropy= -417.7270021531 energy(sigma->0) = -417.73339142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.4200661E+01 (-0.1264763E+03)
number of electron 305.0000001 magnetization
augmentation part -2.7462952 magnetization
free energy = -0.413535915284E+03 energy without entropy= -0.413552609512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6838735E+01 (-0.7831308E+01)
number of electron 305.0000003 magnetization
augmentation part -2.6657679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
0.6935
free energy = -0.420374650212E+03 energy without entropy= -0.420344402710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4885734E+00 (-0.2225632E+00)
number of electron 305.0000003 magnetization
augmentation part -2.6206368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
0.9209 0.9209
free energy = -0.419886076850E+03 energy without entropy= -0.419888413309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2287074E+00 (-0.1534792E+00)
number of electron 305.0000000 magnetization
augmentation part -2.7552670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9795
1.3456 1.0266 0.5664
free energy = -0.419657369487E+03 energy without entropy= -0.419632665065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5247855E-01 (-0.4615293E-01)
number of electron 305.0000000 magnetization
augmentation part -2.8252166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
1.2380 1.1489 0.6259 0.6259
free energy = -0.419604890936E+03 energy without entropy= -0.419598481335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1900827E-01 (-0.9273537E-02)
number of electron 305.0000001 magnetization
augmentation part -2.8035636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
1.9506 0.9255 0.9255 0.9231 0.5112
free energy = -0.419585882666E+03 energy without entropy= -0.419570727291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6785403E-03 (-0.7668331E-02)
number of electron 305.0000001 magnetization
augmentation part -2.7712140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
1.6653 1.6653 0.9057 0.9057 0.8373 0.5294
free energy = -0.419586561207E+03 energy without entropy= -0.419574722607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6072122E-03 (-0.1322568E-02)
number of electron 305.0000001 magnetization
augmentation part -2.7625672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.3026 1.4075 0.9608 0.9608 1.0585 0.7352 0.5198
free energy = -0.419587168419E+03 energy without entropy= -0.419575805012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6160831E-04 (-0.3297090E-03)
number of electron 305.0000001 magnetization
augmentation part -2.7620927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.3019 1.2444 0.9938 0.9938 1.0192 0.5283 0.7765 0.7765
free energy = -0.419587106810E+03 energy without entropy= -0.419575770929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7137252E-04 (-0.5302495E-04)
number of electron 305.0000001 magnetization
augmentation part -2.7645747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
2.5055 1.2817 1.2817 1.1185 1.1185 0.9303 0.9303 0.5239 0.7204
free energy = -0.419587035438E+03 energy without entropy= -0.419575930841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2297210E-03 (-0.8635636E-04)
number of electron 305.0000001 magnetization
augmentation part -2.7666709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
2.6624 1.5468 1.5468 1.0103 1.0103 0.8427 0.8427 0.5254 0.7616 0.7616
free energy = -0.419587265159E+03 energy without entropy= -0.419576215188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2455786E-03 (-0.2011186E-04)
number of electron 305.0000001 magnetization
augmentation part -2.7663649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
2.7906 1.9102 1.5419 0.9117 0.9117 0.9375 0.9375 0.5245 0.8771 0.8771
0.7278
free energy = -0.419587510738E+03 energy without entropy= -0.419576522425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3116990E-03 (-0.1783998E-04)
number of electron 305.0000001 magnetization
augmentation part -2.7661986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.9144 2.0421 1.4820 1.0343 1.0343 0.9287 0.9287 0.5247 0.9130 0.7404
0.7650 0.7650
free energy = -0.419587822437E+03 energy without entropy= -0.419576912738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3125806E-03 (-0.1285690E-04)
number of electron 305.0000001 magnetization
augmentation part -2.7657319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
3.1297 2.2374 1.1349 1.1349 0.9222 0.9222 1.2717 0.8720 0.8720 1.0428
0.5245 0.7582 0.7582
free energy = -0.419588135017E+03 energy without entropy= -0.419577171622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3113466E-03 (-0.4482777E-05)
number of electron 305.0000001 magnetization
augmentation part -2.7653936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
3.5856 2.3804 1.3706 1.3706 0.9642 0.9642 0.9902 0.9902 0.8190 0.8190
0.9813 0.5245 0.8293 0.7121
free energy = -0.419588446364E+03 energy without entropy= -0.419577486739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2266936E-03 (-0.3568636E-05)
number of electron 305.0000001 magnetization
augmentation part -2.7651969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
4.3831 2.5569 1.4184 1.4184 0.9942 0.9942 1.0403 1.0403 0.8823 0.8823
0.9488 0.9488 0.5245 0.7263 0.7263
free energy = -0.419588673057E+03 energy without entropy= -0.419577722266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1798517E-03 (-0.1361984E-05)
number of electron 305.0000001 magnetization
augmentation part -2.7652336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
5.0073 2.6000 1.5844 1.5844 1.2259 1.2259 0.9812 0.9812 0.8962 0.8962
0.8773 0.8773 0.5245 0.9372 0.8058 0.7021
free energy = -0.419588852909E+03 energy without entropy= -0.419577878520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1234950E-03 (-0.9701331E-06)
number of electron 305.0000001 magnetization
augmentation part -2.7653543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
6.0068 2.7076 2.0628 1.7573 1.2744 1.2744 0.9715 0.9715 0.9526 0.9526
0.8698 0.8698 0.5245 0.9923 0.9716 0.7379 0.7379
free energy = -0.419588976404E+03 energy without entropy= -0.419578000024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.8659020E-04 (-0.5801428E-06)
number of electron 305.0000001 magnetization
augmentation part -2.7654578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
6.4791 2.8975 2.3002 1.4314 1.4314 1.2243 1.2243 0.9793 0.9793 0.9491
0.9491 1.0625 0.8405 0.8405 0.5245 0.7969 0.7969 0.7144
free energy = -0.419589062994E+03 energy without entropy= -0.419578072388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3000937E-04 (-0.2410785E-06)
number of electron 305.0000001 magnetization
augmentation part -2.7654983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
6.7653 2.9452 2.3424 1.7390 1.1977 1.1977 0.9756 0.9756 1.1361 1.1361
0.9825 0.9825 0.8733 0.8733 0.5245 0.9965 0.8848 0.7296 0.7296
free energy = -0.419589093004E+03 energy without entropy= -0.419578105328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1765032E-04 (-0.1225515E-06)
number of electron 305.0000001 magnetization
augmentation part -2.7655413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
7.3298 3.2168 2.6052 2.0467 1.3431 1.3431 1.1769 1.1769 0.9855 0.9855
1.1997 0.9586 0.9586 0.8687 0.8687 0.5245 0.8969 0.8969 0.7295 0.7441
free energy = -0.419589110654E+03 energy without entropy= -0.419578123071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1815387E-04 (-0.1190830E-06)
number of electron 305.0000001 magnetization
augmentation part -2.7655210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
7.4612 3.6427 2.5131 2.2401 1.5075 1.1235 1.1235 0.9883 0.9883 1.1600
1.1600 1.0803 1.0803 0.9314 0.9314 0.8822 0.8822 0.5245 0.8033 0.7692
0.7183
free energy = -0.419589128808E+03 energy without entropy= -0.419578140962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3965932E-05 (-0.4239733E-07)
number of electron 305.0000001 magnetization
augmentation part -2.7655210 magnetization
free energy = -0.419589132774E+03 energy without entropy= -0.419578146470E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7108 2 -88.8854 3 -88.5132 4 -88.8324 5 -88.6153
6 -88.9327 7 -88.5533 8 -88.6201 9 -88.6275 10 -88.6044
11 -88.5810 12 -88.8984 13 -88.8753 14 -89.3042 15 -89.5980
16 -88.5694 17 -88.9996 18 -88.6998 19 -88.8286 20 -88.7517
21 -89.1432 22 -88.7892 23 -89.1912 24 -89.1652 25 -88.7918
26 -88.4974 27 -88.6309 28 -88.4253 29 -88.7133 30 -88.5981
31 -89.1111 32 -88.6428 33 -88.9155 34 -88.6867 35 -89.3042
36 -88.7661 37 -88.6833 38 -88.8116 39 -90.5887 40 -90.5526
41 -76.5564 42 -76.2888 43 -75.7260 44 -75.4996 45 -75.5569
46 -76.6532 47 -76.0112 48 -76.5599 49 -75.1283 50 -75.8993
51 -77.0488 52 -76.2541 53 -75.4209 54 -75.0469 55 -76.1261
56 -54.1349 57 -53.1574 58 -36.7226 59 -37.9420 60 -36.6948
61 -37.9722 62 -36.6566 63 -36.7008 64 -39.6862 65 -39.1267
66 -39.3504 67 -40.4612 68 -39.6161 69 -40.4263 70 -38.4118
71 -39.3927 72 -41.3108 73 -39.4056 74 -38.3975 75 -37.8663
76 -39.8689 77 -96.0681 78 -96.2859 79 -95.9891 80 -96.0015
E-fermi : 0.5574 XC(G=0): -5.7357 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2902 2.00000
2 -21.1061 2.00000
3 -20.9286 2.00000
4 -20.5546 2.00000
5 -20.5268 2.00000
6 -20.3149 2.00000
7 -20.2693 2.00000
8 -20.0991 2.00000
9 -19.9924 2.00000
10 -19.8896 2.00000
11 -19.6941 2.00000
12 -19.4784 2.00000
13 -19.2880 2.00000
14 -18.6456 2.00000
15 -18.6135 2.00000
16 -16.4458 2.00000
17 -16.2920 2.00000
18 -15.7664 2.00000
19 -15.6911 2.00000
20 -13.1580 2.00000
21 -12.0895 2.00000
22 -11.0849 2.00000
23 -10.7336 2.00000
24 -10.5325 2.00000
25 -10.2286 2.00000
26 -10.1521 2.00000
27 -10.0046 2.00000
28 -9.7502 2.00000
29 -9.6752 2.00000
30 -9.5169 2.00000
31 -9.4124 2.00000
32 -9.3622 2.00000
33 -9.2446 2.00000
34 -9.1925 2.00000
35 -9.0526 2.00000
36 -9.0028 2.00000
37 -8.9259 2.00000
38 -8.7156 2.00000
39 -8.5427 2.00000
40 -8.4702 2.00000
41 -8.4086 2.00000
42 -8.2778 2.00000
43 -8.2713 2.00000
44 -8.1340 2.00000
45 -7.9915 2.00000
46 -7.7380 2.00000
47 -7.6197 2.00000
48 -7.5005 2.00000
49 -7.4406 2.00000
50 -7.3406 2.00000
51 -7.2874 2.00000
52 -7.1683 2.00000
53 -7.0917 2.00000
54 -6.9457 2.00000
55 -6.7261 2.00000
56 -6.6257 2.00000
57 -6.5683 2.00000
58 -6.4730 2.00000
59 -6.4636 2.00000
60 -6.3382 2.00000
61 -6.2602 2.00000
62 -6.2297 2.00000
63 -6.0819 2.00000
64 -5.9186 2.00000
65 -5.8821 2.00000
66 -5.7748 2.00000
67 -5.7131 2.00000
68 -5.6708 2.00000
69 -5.6032 2.00000
70 -5.4571 2.00000
71 -5.3876 2.00000
72 -5.2597 2.00000
73 -5.1968 2.00000
74 -5.1221 2.00000
75 -5.0966 2.00000
76 -5.0769 2.00000
77 -4.9394 2.00000
78 -4.7496 2.00000
79 -4.7358 2.00000
80 -4.6272 2.00000
81 -4.5732 2.00000
82 -4.5203 2.00000
83 -4.5062 2.00000
84 -4.4825 2.00000
85 -4.4590 2.00000
86 -4.3966 2.00000
87 -4.3375 2.00000
88 -4.2372 2.00000
89 -4.2067 2.00000
90 -4.1864 2.00000
91 -4.1227 2.00000
92 -4.0266 2.00000
93 -3.9500 2.00000
94 -3.8702 2.00000
95 -3.8648 2.00000
96 -3.7981 2.00000
97 -3.7341 2.00000
98 -3.7117 2.00000
99 -3.5985 2.00000
100 -3.5850 2.00000
101 -3.5029 2.00000
102 -3.4766 2.00000
103 -3.4732 2.00000
104 -3.4015 2.00000
105 -3.3047 2.00000
106 -3.2033 2.00000
107 -3.1755 2.00000
108 -3.1016 2.00000
109 -3.0635 2.00000
110 -3.0059 2.00000
111 -2.9738 2.00000
112 -2.9098 2.00000
113 -2.8713 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24784.22577-28821.37074 23423.17461 125.52272 138.23551 -29.21742
Hartree 28509.92006-24353.30818 27430.06525 59.90096 31.20488 -48.58288
E(xc) -1153.01220 -1151.79095 -1153.64221 0.31694 0.48267 0.42755
Local -57416.91396 49142.34698-54992.95274 -164.93384 -147.57438 89.81919
n-local 1446.81981 1442.71270 1422.83219 1.37648 2.14945 -1.61563
augment -211.55381 -213.59738 -206.05934 -1.13752 -0.95242 0.65039
Kinetic 3922.29123 3797.80276 3962.12395 -24.60298 -26.57299 -13.54099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.1374026 -27.8443175 14.9021943 -3.5572314 -3.0272808 -2.0598053
in kB 8.4839966 -21.2106091 11.3518537 -2.7097466 -2.3060529 -1.5690715
external PRESSURE = -0.4582529 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+02 0.188E+02 -.213E+02 0.361E+02 -.188E+02 0.215E+02 -.781E+00 0.910E-02 -.227E+00 0.481E-05 0.893E-05 0.149E-05
-.192E+01 -.511E+02 0.370E+02 0.282E+01 0.503E+02 -.384E+02 -.912E+00 0.770E+00 0.130E+01 0.309E-05 -.119E-03 -.128E-04
0.163E+01 0.223E+02 -.146E+02 -.160E+01 -.226E+02 0.141E+02 -.342E-01 0.256E+00 0.506E+00 -.220E-06 0.233E-05 0.246E-04
-.103E+01 -.525E+02 -.404E+02 0.719E+00 0.529E+02 0.421E+02 0.340E+00 -.448E+00 -.169E+01 0.227E-04 -.183E-03 0.854E-04
-.186E+01 0.156E+03 -.383E+02 0.116E+01 -.155E+03 0.337E+02 0.456E+00 -.186E+01 0.460E+01 0.658E-04 -.345E-03 -.327E-04
-.646E+01 0.160E+03 0.375E+02 0.578E+01 -.158E+03 -.332E+02 0.235E+00 -.239E+01 -.404E+01 -.142E-03 -.197E-03 -.314E-04
-.354E+01 0.226E+03 0.234E+02 0.363E+01 -.225E+03 -.225E+02 -.484E-02 -.152E+01 -.151E+01 0.166E-04 0.155E-03 -.361E-04
0.429E+01 0.184E+03 0.122E+02 -.433E+01 -.184E+03 -.127E+02 -.783E-02 -.188E-01 -.290E-01 -.260E-04 0.209E-03 -.674E-04
-.971E+00 0.105E+03 -.858E+01 0.135E+01 -.105E+03 0.783E+01 -.183E+00 -.304E+00 0.735E+00 0.349E-05 0.185E-03 -.579E-05
-.331E+01 0.109E+03 -.795E+01 0.370E+01 -.108E+03 0.902E+01 -.308E+00 -.780E+00 -.855E+00 0.347E-04 0.178E-03 -.309E-05
-.546E+01 0.257E+02 0.175E+01 0.451E+01 -.250E+02 -.233E+01 0.912E+00 -.721E+00 0.533E+00 -.759E-06 0.395E-04 -.139E-04
-.356E+01 -.885E+02 0.418E+02 0.332E+01 0.880E+02 -.429E+02 0.215E+00 0.472E+00 0.107E+01 -.743E-05 -.142E-03 -.633E-04
-.382E+01 0.216E+02 0.525E+01 0.390E+01 -.219E+02 -.626E+01 -.742E-01 0.233E+00 0.940E+00 0.795E-05 0.348E-04 -.129E-04
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0.443E+02 0.185E+03 0.491E+01 -.411E+02 -.179E+03 -.125E+01 -.373E+01 -.537E+01 -.295E+01 -.171E-04 -.309E-04 0.293E-04
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-.249E+02 0.182E+03 0.167E+02 0.234E+02 -.182E+03 -.173E+02 0.148E+01 0.388E+00 -.262E+00 -.311E-05 0.184E-03 0.281E-04
-.273E+02 0.140E+03 -.125E+01 0.269E+02 -.141E+03 0.859E+00 0.762E+00 0.237E+00 0.981E+00 0.668E-05 0.111E-03 0.226E-04
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0.341E+02 0.272E+02 -.250E+02 -.354E+02 -.267E+02 0.251E+02 0.121E+01 -.445E+00 -.785E-01 -.736E-05 0.125E-04 0.144E-04
0.320E+01 -.345E+02 0.158E+02 -.390E+01 0.318E+02 -.197E+02 0.691E+00 0.263E+01 0.389E+01 0.253E-05 -.748E-04 0.364E-04
-.132E+01 0.273E+02 -.357E+02 0.163E+01 -.274E+02 0.362E+02 -.295E+00 0.740E-01 -.539E+00 0.149E-05 0.122E-04 0.232E-04
-.882E+01 -.525E+02 -.421E+02 0.830E+01 0.502E+02 0.459E+02 0.522E+00 0.222E+01 -.379E+01 -.124E-04 -.110E-03 0.435E-04
0.338E+01 0.136E+03 -.725E+02 -.348E+01 -.136E+03 0.666E+02 0.221E+00 -.464E+00 0.646E+01 -.336E-04 -.106E-03 0.387E-05
0.470E+01 0.155E+03 0.335E+02 -.406E+01 -.155E+03 -.295E+02 -.232E+00 -.134E+01 -.394E+01 0.123E-03 -.270E-03 -.837E-04
0.363E+01 0.191E+03 -.611E+00 -.376E+01 -.191E+03 0.645E+00 -.195E-01 0.579E+00 0.367E+00 -.164E-04 0.185E-03 -.229E-04
-.438E+01 0.186E+03 0.101E+02 0.438E+01 -.186E+03 -.105E+02 0.158E-01 0.420E+00 -.142E+00 0.257E-04 0.222E-03 -.749E-04
0.118E+01 0.129E+03 -.272E+02 -.146E+01 -.129E+03 0.269E+02 0.117E+00 -.281E+00 0.802E+00 -.240E-05 0.180E-03 0.868E-05
0.343E+01 0.109E+03 -.117E+02 -.385E+01 -.108E+03 0.126E+02 0.296E+00 -.122E+00 -.846E+00 -.350E-04 0.185E-03 0.518E-05
0.563E+01 0.223E+02 0.219E+01 -.456E+01 -.227E+02 -.243E+01 -.105E+01 0.390E+00 0.164E+00 0.426E-05 0.137E-04 -.368E-04
0.678E+01 -.945E+02 0.588E+02 -.614E+01 0.924E+02 -.600E+02 -.624E+00 0.212E+01 0.115E+01 0.646E-05 -.139E-03 -.100E-03
0.314E+01 0.136E+02 0.442E+02 -.335E+01 -.140E+02 -.441E+02 0.186E+00 0.390E+00 -.914E-01 -.116E-04 0.424E-04 -.184E-04
0.189E+01 -.205E+03 0.815E+02 -.108E+01 0.204E+03 -.801E+02 -.819E+00 0.324E+00 -.147E+01 0.267E-05 -.172E-04 -.271E-04
0.781E+01 0.173E+03 -.424E+02 -.778E+01 -.173E+03 0.373E+02 0.771E-01 -.216E+00 0.487E+01 -.424E-04 0.566E-04 -.136E-05
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0.251E+02 0.186E+03 0.213E+02 -.234E+02 -.186E+03 -.200E+02 -.169E+01 -.313E+00 -.183E+01 0.309E-05 0.216E-03 0.226E-04
0.285E+02 0.136E+03 0.177E+01 -.279E+02 -.136E+03 -.270E+01 -.902E+00 -.224E+00 0.125E+01 -.699E-05 0.123E-03 0.996E-05
0.180E+00 0.166E+03 0.441E+02 -.173E+00 -.168E+03 -.446E+02 -.221E+00 0.238E+01 -.131E+00 0.920E-05 0.122E-03 -.470E-05
0.411E+01 -.402E+03 -.357E+02 -.323E+01 0.403E+03 0.306E+02 -.892E+00 -.512E+00 0.511E+01 0.338E-04 0.168E-03 -.714E-04
-.117E+02 -.395E+03 0.222E+02 0.692E+01 0.393E+03 -.189E+02 0.474E+01 0.112E+01 -.332E+01 -.167E-04 0.268E-04 0.107E-03
0.125E+02 -.293E+03 0.748E+00 -.160E+02 0.286E+03 -.164E+02 0.348E+01 0.703E+01 0.156E+02 0.811E-05 -.441E-04 -.510E-05
-.334E+02 -.280E+03 -.503E+02 0.365E+02 0.272E+03 0.673E+02 -.310E+01 0.815E+01 -.170E+02 0.109E-04 -.129E-03 0.915E-04
0.664E+02 -.377E+03 0.680E+01 -.948E+02 0.399E+03 -.151E+02 0.283E+02 -.221E+02 0.829E+01 0.122E-04 -.783E-04 0.715E-04
0.648E+02 -.460E+03 -.106E+02 -.910E+02 0.482E+03 0.207E+02 0.261E+02 -.219E+02 -.101E+02 0.634E-04 -.264E-03 0.681E-04
-.916E+00 -.500E+03 0.187E+02 0.201E+02 0.527E+03 -.345E+02 -.192E+02 -.267E+02 0.159E+02 -.356E-04 -.228E-03 -.117E-03
-.454E+02 -.395E+03 0.340E+02 0.542E+02 0.384E+03 -.632E+02 -.884E+01 0.111E+02 0.293E+02 -.370E-04 -.207E-03 0.686E-04
0.206E+02 -.438E+03 0.221E+02 -.469E+02 0.460E+03 -.255E+02 0.263E+02 -.216E+02 0.342E+01 0.467E-04 -.197E-03 -.800E-04
0.331E+01 0.348E+02 0.430E+02 -.683E+01 -.516E+02 -.630E+02 0.357E+01 0.168E+02 0.199E+02 0.196E-04 0.722E-04 0.241E-05
-.285E+02 0.584E+03 -.122E+03 0.579E+02 -.598E+03 0.122E+03 -.316E+02 0.142E+02 0.114E+01 0.378E-03 -.613E-03 -.345E-03
0.419E+02 0.581E+03 0.136E+03 -.746E+02 -.595E+03 -.137E+03 0.360E+02 0.126E+02 -.119E+01 -.676E-03 -.436E-03 0.246E-03
0.430E+02 0.560E+03 0.385E+02 -.108E+02 -.566E+03 -.459E+02 -.326E+02 0.643E+01 0.695E+01 0.169E-03 -.155E-03 0.137E-03
-.241E+02 0.578E+03 -.113E+03 0.513E+02 -.590E+03 0.116E+03 -.302E+02 0.104E+02 -.230E+01 -.175E-03 -.411E-03 -.131E-03
-.390E+02 0.582E+03 0.149E+03 0.658E+02 -.598E+03 -.154E+03 -.301E+02 0.147E+02 0.413E+01 0.427E-03 -.557E-03 0.261E-04
-.251E+02 0.595E+03 -.966E+02 0.509E+02 -.614E+03 0.951E+02 -.298E+02 0.173E+02 0.335E+01 -.134E-03 -.233E-03 -.690E-04
-.436E+02 0.570E+03 0.396E+02 0.106E+02 -.584E+03 -.381E+02 0.362E+02 0.136E+02 -.235E+01 0.128E-03 -.333E-03 0.840E-04
0.381E+02 -.413E+03 0.287E+02 -.370E+02 0.412E+03 -.279E+02 -.110E+01 0.106E+01 -.822E+00 0.790E-05 0.786E-04 0.682E-04
-.680E+00 -.260E+03 0.140E+02 0.842E+00 0.260E+03 -.141E+02 -.129E+00 0.907E-01 0.104E+00 -.168E-04 0.340E-03 0.239E-03
0.524E+02 -.655E+02 0.124E+02 -.578E+02 0.659E+02 -.133E+02 0.541E+01 -.343E+00 0.888E+00 0.110E-04 0.897E-04 0.602E-04
0.462E+02 -.900E+02 0.397E+02 -.504E+02 0.886E+02 -.428E+02 0.423E+01 0.138E+01 0.309E+01 0.243E-04 0.156E-04 0.450E-04
-.221E+02 -.860E+02 0.115E+02 0.244E+02 0.909E+02 -.125E+02 -.230E+01 -.490E+01 0.969E+00 -.709E-05 0.617E-04 0.515E-04
0.892E+01 -.151E+03 0.284E+01 -.879E+01 0.156E+03 -.275E+01 -.126E+00 -.544E+01 -.864E-01 0.637E-05 0.206E-04 0.229E-04
-.222E+02 -.477E+02 0.389E+02 0.244E+02 0.440E+02 -.423E+02 -.221E+01 0.375E+01 0.340E+01 -.829E-05 0.858E-04 0.649E-04
-.994E+01 -.604E+02 -.489E+02 0.109E+02 0.590E+02 0.540E+02 -.995E+00 0.144E+01 -.520E+01 -.442E-05 0.913E-04 0.366E-04
-.304E+02 -.577E+02 -.459E+02 0.356E+02 0.583E+02 0.517E+02 -.513E+01 -.598E+00 -.589E+01 0.202E-04 -.365E-05 0.299E-04
-.305E+02 -.862E+02 0.499E+02 0.351E+02 0.873E+02 -.559E+02 -.459E+01 -.109E+01 0.607E+01 0.392E-04 -.253E-04 -.427E-04
0.300E+02 -.866E+02 -.547E+02 -.339E+02 0.871E+02 0.615E+02 0.386E+01 -.522E+00 -.683E+01 -.314E-04 -.355E-04 0.321E-04
0.162E+01 -.151E+03 -.254E+02 -.322E+01 0.158E+03 0.287E+02 0.162E+01 -.695E+01 -.334E+01 -.112E-04 -.155E-04 0.244E-04
-.494E+02 -.741E+02 -.287E+02 0.554E+02 0.746E+02 0.332E+02 -.596E+01 -.439E+00 -.449E+01 0.671E-04 -.279E-04 0.423E-04
-.729E+01 0.318E+01 -.705E+02 0.794E+01 -.308E+01 0.773E+02 -.655E+00 -.664E-01 -.678E+01 0.620E-05 0.692E-05 0.127E-04
0.514E+02 0.137E+03 -.182E+02 -.541E+02 -.139E+03 0.176E+02 0.515E+01 0.294E+01 0.485E+00 0.203E-03 0.561E-04 -.652E-04
-.448E+02 0.136E+03 0.298E+02 0.465E+02 -.137E+03 -.311E+02 -.460E+01 0.267E+01 0.324E+00 -.126E-03 0.939E-05 0.291E-04
0.717E+02 0.135E+03 -.117E+02 -.794E+02 -.140E+03 0.124E+02 0.715E+01 0.442E+01 -.967E+00 0.739E-04 0.715E-05 0.107E-04
0.477E+02 0.131E+03 -.246E+02 -.499E+02 -.132E+03 0.257E+02 0.485E+01 0.220E+01 -.123E+00 0.515E-04 0.133E-04 -.323E-04
0.406E+02 0.135E+03 0.239E+02 -.412E+02 -.135E+03 -.235E+02 0.401E+01 0.230E+01 -.423E+00 0.174E-03 0.284E-04 0.426E-05
0.380E+02 0.133E+03 -.160E+02 -.377E+02 -.133E+03 0.158E+02 0.318E+01 0.191E+01 0.502E+00 -.296E-04 -.243E-04 -.266E-04
-.647E+02 0.130E+03 0.213E+01 0.683E+02 -.132E+03 -.269E+01 -.561E+01 0.334E+01 0.317E+00 0.881E-04 -.759E-04 0.107E-04
-.118E+03 -.714E+03 -.143E+03 0.120E+03 0.715E+03 0.145E+03 -.218E+01 -.615E+00 -.185E+01 0.695E-04 -.565E-05 -.226E-03
-.712E-01 -.744E+03 0.172E+03 -.326E+00 0.746E+03 -.175E+03 0.395E+00 -.118E+01 0.267E+01 0.161E-05 -.653E-04 0.196E-03
0.122E+03 -.756E+03 -.115E+03 -.124E+03 0.757E+03 0.116E+03 0.233E+01 -.121E+01 -.119E+01 -.506E-04 0.801E-04 -.248E-03
-.129E+03 -.715E+03 -.420E+02 0.132E+03 0.716E+03 0.433E+02 -.241E+01 -.104E+01 -.132E+01 0.109E-04 0.135E-03 0.168E-03
-----------------------------------------------------------------------------------------------
0.163E+02 -.408E+02 -.522E+02 -.284E-13 -.796E-12 0.782E-13 -.163E+02 0.408E+02 0.523E+02 0.795E-03 -.166E-02 0.469E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11322 11.77899 0.69286 0.004496 0.009495 -0.028146
0.02392 13.69259 4.78049 -0.009372 -0.040878 -0.017497
1.91008 11.76795 2.16562 -0.002570 -0.023524 -0.005953
1.90722 13.79110 3.41536 0.025849 -0.069790 0.020456
0.00000 6.00516 4.68704 -0.243903 -1.092533 0.016567
1.91578 6.00516 3.44091 -0.446442 -0.481260 0.299431
0.00000 7.85188 0.68394 0.081388 -0.253660 -0.644536
1.91578 7.85188 2.02538 -0.045571 0.238514 -0.575922
0.00000 9.78944 4.73287 0.198208 -0.326664 -0.014054
1.91578 9.78944 3.39507 0.074953 -0.313788 0.220146
0.05637 11.72161 6.05497 -0.031636 -0.005622 -0.044086
0.02574 13.82235 10.19866 -0.031056 -0.004869 -0.014112
1.94338 11.79899 7.48390 0.012329 -0.015447 -0.065796
1.88929 13.81838 8.81999 0.001081 -0.098178 0.035407
1.91578 6.00516 8.85954 -0.593614 0.341117 0.710854
0.00000 7.85188 6.10257 -0.099471 0.213456 0.055698
1.91578 7.85188 7.44401 0.038710 -0.089920 -0.775428
0.00000 9.78944 10.15150 0.432483 -0.328991 0.591105
1.91578 9.78944 8.81370 0.112335 0.067621 -0.147787
3.73491 11.72466 0.73154 -0.002579 -0.017039 -0.036320
3.87230 13.77772 4.68936 -0.005875 -0.044588 -0.026574
5.77218 11.72481 2.05487 0.013081 -0.020998 0.006080
5.80584 13.66552 3.37843 0.002026 -0.072520 0.015542
3.83155 6.00516 4.68704 0.124628 -0.224400 0.567314
5.74733 6.00516 3.44091 0.405209 -0.524863 0.023481
3.83155 7.85188 0.68394 -0.149304 0.042606 0.399916
5.74733 7.85188 2.02538 0.020278 0.192385 -0.530449
3.83155 9.78944 4.73287 -0.159839 -0.338678 0.576612
5.74733 9.78944 3.39507 -0.121976 -0.019452 0.102997
3.78484 11.78971 5.98515 0.027944 -0.014252 -0.070225
3.73239 13.76474 10.25771 0.014243 -0.024932 0.010913
5.72802 11.67633 7.24462 -0.032363 -0.045580 -0.005719
5.71343 13.28293 9.03910 -0.011753 -0.012751 -0.034139
3.83155 6.00516 10.10567 0.106920 -0.625966 -0.289697
5.74733 6.00516 8.85954 0.579115 -0.052670 0.007917
5.74733 7.85188 7.44401 0.068068 -0.400307 -0.478753
3.83155 9.78944 10.15150 -0.385121 -0.412294 0.311893
5.74733 9.78944 8.81370 -0.213706 0.444749 -0.585349
2.08004 16.87413 7.94790 -0.010918 -0.231838 -0.028673
3.94918 16.85683 5.43543 -0.023954 -0.140581 -0.004768
1.83739 15.23371 7.86634 0.032535 0.234469 -0.047226
3.99875 15.23187 5.54311 0.007230 0.187980 0.018331
7.52345 15.00133 5.80799 -0.008060 0.053741 0.035280
1.71462 15.15218 2.48825 0.017120 0.033350 -0.042070
0.03886 15.26908 0.16295 -0.001374 0.027223 0.026441
5.83060 15.01650 2.29694 -0.012482 0.083277 0.016876
3.70029 15.03840 0.51676 0.018785 0.011184 0.015898
5.69906 11.73072 9.80699 0.053774 0.036656 -0.080394
0.02384 4.30160 4.89460 -2.279550 -0.436756 1.891935
1.75154 4.29321 3.26981 3.309417 -1.155483 -1.512745
1.84387 4.27961 8.77878 -0.331849 0.314209 -0.496554
3.91613 4.25413 4.64114 -3.081340 -1.513253 1.074352
5.87407 4.31875 3.18876 -3.197712 -1.119153 -1.224091
3.99119 4.32543 10.02602 -4.019342 -1.786497 1.870245
5.79002 4.32592 8.64231 3.235034 -0.474750 -0.891079
2.39903 17.50101 6.22522 0.000453 0.007003 0.001726
3.97690 21.20959 5.06138 0.032946 -0.002025 0.002477
2.89615 21.27490 4.88720 -0.025753 0.001585 -0.000515
1.54048 17.20535 5.59621 -0.002006 -0.004220 -0.002357
4.43425 22.18763 4.86854 -0.000314 0.011374 -0.000385
2.43327 18.60126 6.25015 -0.004477 0.018099 0.004044
4.41373 20.46313 4.38632 -0.009059 0.016080 0.009460
4.17031 20.91891 6.10188 -0.003571 0.003730 -0.007073
0.51914 15.05407 6.53670 -0.001067 -0.006517 -0.002259
2.32368 15.26616 1.71544 -0.011579 -0.017187 0.021441
7.20554 15.30741 1.01288 0.008327 -0.015770 -0.024926
5.62393 15.87401 2.73622 0.014419 -0.067651 -0.029509
4.50155 15.07234 1.10601 -0.011893 -0.011301 -0.016677
5.79895 11.75444 10.80031 -0.011127 0.026250 0.088809
6.74688 3.81152 4.82538 2.482595 1.716849 -0.059202
2.71235 3.78597 3.23286 -2.965620 1.765463 -0.952399
1.01343 3.80261 8.88353 -0.525483 -0.046474 -0.216298
2.91275 3.82616 4.62472 2.675971 1.441077 0.937283
4.87666 3.81178 3.28505 3.340570 2.053508 -0.057772
2.94762 3.81393 9.85927 3.512365 2.137457 0.322129
6.69678 3.84153 8.58710 -1.970208 1.218674 -0.244766
3.64602 17.31653 9.18368 0.010988 0.009972 0.010745
4.01487 17.44280 3.43537 -0.002453 0.023997 -0.012243
0.42730 17.79105 8.72698 -0.025126 0.014664 0.010258
5.61282 17.69445 6.26111 0.026598 0.028057 0.014463
-----------------------------------------------------------------------------------
total drift: 0.029278 0.075309 0.029143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -419.5891327737 eV
energy without entropy= -419.5781464699 energy(sigma->0) = -419.58547067
d Force = 0.2084659E+01[-0.119E+01, 0.536E+01] d Energy = 0.1852547E+01 0.232E+00
d Force =-0.3910591E+03[-0.409E+03,-0.373E+03] d Ewald =-0.3912652E+03 0.206E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.852547 1 .order -2.084659 -5.357307 1.187989
(g-gl).g = 0.536E+01 g.g = 0.536E+01 gl.gl = 0.000E+00
g(Force) = 0.536E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.78225 (harmonic = 0.81850) maximal distance =0.13080670
next E = -419.720868 (d E = -1.98428)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5767955E-01 (-0.6201785E+01)
number of electron 304.9999934 magnetization
augmentation part -2.7389152 magnetization
free energy = -0.419531449260E+03 energy without entropy= -0.419516400291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2034396E+00 (-0.2287400E+00)
number of electron 304.9999935 magnetization
augmentation part -2.7293337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
0.8189
free energy = -0.419734888906E+03 energy without entropy= -0.419726897099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1411482E-01 (-0.6369190E-02)
number of electron 304.9999935 magnetization
augmentation part -2.7503623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
1.0695 1.0695
free energy = -0.419720774089E+03 energy without entropy= -0.419708755246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3203807E-02 (-0.1676254E-02)
number of electron 304.9999935 magnetization
augmentation part -2.7594314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
1.5969 1.0857 0.7065
free energy = -0.419717570282E+03 energy without entropy= -0.419710108739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3871826E-03 (-0.7649835E-03)
number of electron 304.9999936 magnetization
augmentation part -2.7618332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
1.9909 0.9667 0.9667 0.5903
free energy = -0.419717183100E+03 energy without entropy= -0.419704992293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1880816E-03 (-0.2022753E-03)
number of electron 304.9999935 magnetization
augmentation part -2.7610915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.1932 1.1056 1.1056 0.8870 0.5181
free energy = -0.419717371181E+03 energy without entropy= -0.419707247142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2026457E-03 (-0.9777771E-04)
number of electron 304.9999935 magnetization
augmentation part -2.7626302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.1945 1.2949 1.2949 0.8291 0.8291 0.5363
free energy = -0.419717573827E+03 energy without entropy= -0.419707156396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1070738E-03 (-0.9124701E-05)
number of electron 304.9999935 magnetization
augmentation part -2.7622720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
2.5578 1.4623 1.4623 0.9202 0.9202 0.5265 0.9043
free energy = -0.419717680901E+03 energy without entropy= -0.419707156863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1622441E-03 (-0.1346618E-04)
number of electron 304.9999935 magnetization
augmentation part -2.7614854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.5544 1.9047 1.1593 1.1593 0.9427 0.5308 0.8537 0.8537
free energy = -0.419717843145E+03 energy without entropy= -0.419707384532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1018155E-03 (-0.1740758E-05)
number of electron 304.9999935 magnetization
augmentation part -2.7616779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.7763 1.9400 0.9359 0.9359 1.1066 1.1066 0.5300 0.9985 0.8566
free energy = -0.419717944960E+03 energy without entropy= -0.419707380751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.8021391E-04 (-0.1115040E-05)
number of electron 304.9999935 magnetization
augmentation part -2.7617374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.7430 1.8689 1.4148 1.4148 0.8827 0.8827 0.5306 1.0134 1.0134 0.8047
free energy = -0.419718025174E+03 energy without entropy= -0.419707474164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8028745E-04 (-0.1620193E-05)
number of electron 304.9999935 magnetization
augmentation part -2.7617815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
3.0590 2.3610 1.5281 1.5281 1.0377 1.0377 0.8889 0.8889 0.5303 0.9484
0.8221
free energy = -0.419718105462E+03 energy without entropy= -0.419707570308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6461754E-04 (-0.7752968E-06)
number of electron 304.9999935 magnetization
augmentation part -2.7617815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
3.8566 2.5645 1.4920 1.4920 1.1607 1.1607 0.8728 0.8728 0.5304 0.9851
0.9851 0.8048
free energy = -0.419718170079E+03 energy without entropy= -0.419707623132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.3750069E-04 (-0.8833700E-06)
number of electron 304.9999935 magnetization
augmentation part -2.7617880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
4.5164 2.5561 1.5801 1.5801 1.0874 1.0874 0.8847 0.8847 1.1308 1.1308
0.5304 0.8287 0.8287
free energy = -0.419718207580E+03 energy without entropy= -0.419707662373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1852633E-04 (-0.2461216E-06)
number of electron 304.9999935 magnetization
augmentation part -2.7618112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
4.9425 2.5660 1.7348 1.7348 1.0857 1.0857 1.3760 0.8780 0.8780 0.5304
1.0197 0.8317 0.8225 0.8225
free energy = -0.419718226106E+03 energy without entropy= -0.419707686700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8849403E-05 (-0.1106922E-06)
number of electron 304.9999935 magnetization
augmentation part -2.7618112 magnetization
free energy = -0.419718234956E+03 energy without entropy= -0.419707691159E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7729 2 -88.9453 3 -88.5765 4 -88.8913 5 -88.6882
6 -89.0016 7 -88.6147 8 -88.6880 9 -88.6926 10 -88.6698
11 -88.6442 12 -88.9573 13 -88.9376 14 -89.3637 15 -89.6463
16 -88.6388 17 -89.0644 18 -88.7629 19 -88.8923 20 -88.8154
21 -89.2010 22 -88.8520 23 -89.2507 24 -89.2231 25 -88.8697
26 -88.5654 27 -88.6993 28 -88.4864 29 -88.7780 30 -88.6588
31 -89.1706 32 -88.7049 33 -88.9754 34 -88.7595 35 -89.3661
36 -88.8367 37 -88.7496 38 -88.8758 39 -90.6202 40 -90.5860
41 -76.6062 42 -76.3360 43 -75.7790 44 -75.5542 45 -75.6115
46 -76.7064 47 -76.0670 48 -76.6207 49 -75.0506 50 -75.8034
51 -76.9184 52 -76.1397 53 -75.3430 54 -74.9579 55 -76.0154
56 -54.1642 57 -53.1397 58 -36.7021 59 -37.9721 60 -36.6706
61 -37.9950 62 -36.6442 63 -36.6852 64 -39.7376 65 -39.1824
66 -39.4055 67 -40.5132 68 -39.6720 69 -40.4768 70 -38.4456
71 -39.5077 72 -41.2003 73 -39.5096 74 -38.4811 75 -37.9329
76 -39.8736 77 -96.0973 78 -96.3167 79 -96.0152 80 -96.0285
E-fermi : 0.4963 XC(G=0): -5.7250 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1796 2.00000
2 -21.1617 2.00000
3 -20.9829 2.00000
4 -20.6061 2.00000
5 -20.5755 2.00000
6 -20.3624 2.00000
7 -20.3254 2.00000
8 -20.0441 2.00000
9 -19.9995 2.00000
10 -19.9449 2.00000
11 -19.7493 2.00000
12 -19.4368 2.00000
13 -19.2457 2.00000
14 -18.6036 2.00000
15 -18.5515 2.00000
16 -16.4741 2.00000
17 -16.3194 2.00000
18 -15.7939 2.00000
19 -15.7178 2.00000
20 -13.1867 2.00000
21 -12.0714 2.00000
22 -11.1470 2.00000
23 -10.7934 2.00000
24 -10.5859 2.00000
25 -10.2781 2.00000
26 -10.1951 2.00000
27 -9.9339 2.00000
28 -9.7877 2.00000
29 -9.7297 2.00000
30 -9.5651 2.00000
31 -9.4553 2.00000
32 -9.3652 2.00000
33 -9.2884 2.00000
34 -9.2511 2.00000
35 -9.0903 2.00000
36 -9.0436 2.00000
37 -8.9773 2.00000
38 -8.7661 2.00000
39 -8.5896 2.00000
40 -8.4896 2.00000
41 -8.4568 2.00000
42 -8.3265 2.00000
43 -8.3162 2.00000
44 -8.1407 2.00000
45 -8.0382 2.00000
46 -7.7805 2.00000
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48 -7.5547 2.00000
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51 -7.3267 2.00000
52 -7.1724 2.00000
53 -7.1081 2.00000
54 -6.9698 2.00000
55 -6.7709 2.00000
56 -6.6594 2.00000
57 -6.5906 2.00000
58 -6.5239 2.00000
59 -6.5102 2.00000
60 -6.3774 2.00000
61 -6.2919 2.00000
62 -6.2331 2.00000
63 -6.1183 2.00000
64 -5.9651 2.00000
65 -5.9232 2.00000
66 -5.7920 2.00000
67 -5.7563 2.00000
68 -5.7113 2.00000
69 -5.6382 2.00000
70 -5.4989 2.00000
71 -5.4224 2.00000
72 -5.3045 2.00000
73 -5.1975 2.00000
74 -5.1563 2.00000
75 -5.1085 2.00000
76 -5.0983 2.00000
77 -4.9557 2.00000
78 -4.7936 2.00000
79 -4.7430 2.00000
80 -4.6582 2.00000
81 -4.5853 2.00000
82 -4.5319 2.00000
83 -4.5034 2.00000
84 -4.4724 2.00000
85 -4.4600 2.00000
86 -4.4133 2.00000
87 -4.3530 2.00000
88 -4.2751 2.00000
89 -4.2480 2.00000
90 -4.1516 2.00000
91 -4.0860 2.00000
92 -4.0539 2.00000
93 -3.9311 2.00000
94 -3.8928 2.00000
95 -3.8453 2.00000
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97 -3.7500 2.00000
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100 -3.5976 2.00000
101 -3.5389 2.00000
102 -3.5166 2.00000
103 -3.4983 2.00000
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105 -3.3165 2.00000
106 -3.2285 2.00000
107 -3.1750 2.00000
108 -3.1353 2.00000
109 -3.0763 2.00000
110 -3.0284 2.00000
111 -2.9553 2.00000
112 -2.9321 2.00000
113 -2.9053 2.00000
114 -2.8694 2.00000
115 -2.7976 2.00000
116 -2.7871 2.00000
117 -2.7610 2.00000
118 -2.7110 2.00000
119 -2.6741 2.00000
120 -2.6098 2.00000
121 -2.5187 2.00000
122 -2.4151 2.00000
123 -2.3899 2.00000
124 -2.2811 2.00000
125 -2.2709 2.00000
126 -2.1013 2.00000
127 -2.0251 2.00000
128 -1.9893 2.00000
129 -1.8928 2.00000
130 -1.7716 2.00000
131 -1.7364 2.00000
132 -1.6794 2.00000
133 -1.6494 2.00000
134 -1.5184 2.00000
135 -1.4151 2.00000
136 -1.3610 2.00000
137 -1.2798 2.00000
138 -1.2075 2.00000
139 -1.1631 2.00000
140 -1.1115 2.00000
141 -1.0301 2.00000
142 -0.9769 2.00000
143 -0.9126 2.00000
144 -0.8118 2.00000
145 -0.7839 2.00000
146 -0.6057 2.00000
147 -0.4026 2.00000
148 -0.2983 2.00000
149 -0.2557 2.00000
150 -0.1586 2.00004
151 0.1793 2.04756
152 0.3396 1.97130
153 0.6540 0.02579
154 0.8840 -0.01940
155 0.9915 -0.00258
156 1.3911 -0.00000
157 1.5512 -0.00000
158 1.6108 -0.00000
159 1.7048 -0.00000
160 1.8692 -0.00000
161 1.9192 -0.00000
162 1.9562 -0.00000
163 2.0292 -0.00000
164 2.0979 -0.00000
165 2.2451 -0.00000
166 2.3068 -0.00000
167 2.4591 -0.00000
168 2.5392 -0.00000
169 2.6201 -0.00000
170 2.6775 -0.00000
171 2.7450 -0.00000
172 2.7575 -0.00000
173 2.9057 -0.00000
174 3.0519 -0.00000
175 3.1317 -0.00000
176 3.2302 -0.00000
177 3.3309 -0.00000
178 3.4018 -0.00000
179 3.4820 -0.00000
180 3.5297 -0.00000
181 3.5591 -0.00000
182 3.6055 -0.00000
183 3.6464 -0.00000
184 3.6710 -0.00000
185 3.7301 -0.00000
186 3.8255 -0.00000
187 3.9285 -0.00000
188 3.9942 -0.00000
189 4.0483 -0.00000
190 4.1011 -0.00000
191 4.1408 -0.00000
192 4.1930 -0.00000
193 4.2927 -0.00000
194 4.3141 -0.00000
195 4.3408 -0.00000
196 4.4586 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1759 2.00000
2 -21.1612 2.00000
3 -20.9779 2.00000
4 -20.6048 2.00000
5 -20.5527 2.00000
6 -20.3655 2.00000
7 -20.3387 2.00000
8 -20.0427 2.00000
9 -20.0099 2.00000
10 -19.9314 2.00000
11 -19.7522 2.00000
12 -19.6263 2.00000
13 -18.9991 2.00000
14 -18.6296 2.00000
15 -18.5942 2.00000
16 -16.4550 2.00000
17 -16.3294 2.00000
18 -15.8337 2.00000
19 -15.6901 2.00000
20 -13.1875 2.00000
21 -12.0712 2.00000
22 -10.7624 2.00000
23 -10.7236 2.00000
24 -10.5611 2.00000
25 -10.2334 2.00000
26 -10.2177 2.00000
27 -10.0237 2.00000
28 -9.9098 2.00000
29 -9.7610 2.00000
30 -9.7359 2.00000
31 -9.5630 2.00000
32 -9.5206 2.00000
33 -9.4476 2.00000
34 -9.3273 2.00000
35 -9.2418 2.00000
36 -9.1528 2.00000
37 -9.0695 2.00000
38 -9.0095 2.00000
39 -8.8399 2.00000
40 -8.6135 2.00000
41 -8.4787 2.00000
42 -8.2714 2.00000
43 -8.1873 2.00000
44 -7.9684 2.00000
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50 -7.3914 2.00000
51 -7.1834 2.00000
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54 -6.8940 2.00000
55 -6.8317 2.00000
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60 -6.2135 2.00000
61 -6.1219 2.00000
62 -6.0477 2.00000
63 -5.8030 2.00000
64 -5.7687 2.00000
65 -5.7585 2.00000
66 -5.6637 2.00000
67 -5.6056 2.00000
68 -5.5311 2.00000
69 -5.4929 2.00000
70 -5.4632 2.00000
71 -5.2333 2.00000
72 -5.2223 2.00000
73 -5.1044 2.00000
74 -4.9798 2.00000
75 -4.9580 2.00000
76 -4.8534 2.00000
77 -4.8207 2.00000
78 -4.7500 2.00000
79 -4.6431 2.00000
80 -4.5921 2.00000
81 -4.5500 2.00000
82 -4.5129 2.00000
83 -4.5015 2.00000
84 -4.4714 2.00000
85 -4.4570 2.00000
86 -4.3979 2.00000
87 -4.3218 2.00000
88 -4.3005 2.00000
89 -4.2583 2.00000
90 -4.1652 2.00000
91 -4.1336 2.00000
92 -4.1018 2.00000
93 -4.0060 2.00000
94 -3.9769 2.00000
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96 -3.9015 2.00000
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98 -3.7775 2.00000
99 -3.6724 2.00000
100 -3.6431 2.00000
101 -3.6027 2.00000
102 -3.5648 2.00000
103 -3.4649 2.00000
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105 -3.3196 2.00000
106 -3.2761 2.00000
107 -3.2349 2.00000
108 -3.1888 2.00000
109 -3.1245 2.00000
110 -3.0708 2.00000
111 -2.9869 2.00000
112 -2.9698 2.00000
113 -2.9282 2.00000
114 -2.8707 2.00000
115 -2.8383 2.00000
116 -2.7547 2.00000
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119 -2.5966 2.00000
120 -2.5746 2.00000
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122 -2.5263 2.00000
123 -2.4872 2.00000
124 -2.4559 2.00000
125 -2.3591 2.00000
126 -2.3419 2.00000
127 -2.2957 2.00000
128 -2.2117 2.00000
129 -2.1848 2.00000
130 -2.0872 2.00000
131 -2.0111 2.00000
132 -1.9348 2.00000
133 -1.7892 2.00000
134 -1.7634 2.00000
135 -1.6988 2.00000
136 -1.6547 2.00000
137 -1.5746 2.00000
138 -1.5202 2.00000
139 -1.4433 2.00000
140 -1.2267 2.00000
141 -1.1835 2.00000
142 -1.0898 2.00000
143 -1.0373 2.00000
144 -1.0246 2.00000
145 -1.0046 2.00000
146 -0.9451 2.00000
147 -0.7725 2.00000
148 -0.6668 2.00000
149 -0.5722 2.00000
150 -0.5098 2.00000
151 -0.3785 2.00000
152 0.2171 2.06384
153 0.3891 1.77820
154 0.6029 0.22467
155 1.2800 -0.00000
156 1.3573 -0.00000
157 1.5113 -0.00000
158 1.6081 -0.00000
159 2.0372 -0.00000
160 2.1577 -0.00000
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178 3.6793 -0.00000
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183 3.9702 -0.00000
184 4.0820 -0.00000
185 4.1280 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24733.67136-28731.90057 23295.97566 129.39036 140.24237 -23.98314
Hartree 28424.70993-24233.00610 27298.52905 60.18608 33.00130 -45.54817
E(xc) -1152.98137 -1151.77873 -1153.74465 0.31206 0.48846 0.43553
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augment -211.70979 -213.48285 -206.12151 -1.12953 -0.95270 0.68878
Kinetic 3921.99173 3799.22756 3962.82952 -24.62175 -26.41973 -12.77708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 15.8143871 -32.9757258 15.4000621 -2.8952145 -3.1446469 -1.5138000
in kB 12.0467231 -25.1194964 11.7311081 -2.2054504 -2.3954574 -1.1531481
external PRESSURE = -0.4472217 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.122E+03 -.755E+03 -.115E+03 -.124E+03 0.757E+03 0.116E+03 0.233E+01 -.122E+01 -.119E+01 0.253E-04 0.527E-03 0.192E-03
-.129E+03 -.714E+03 -.420E+02 0.132E+03 0.715E+03 0.433E+02 -.242E+01 -.106E+01 -.132E+01 0.433E-04 0.461E-03 -.935E-04
-----------------------------------------------------------------------------------------------
0.175E+02 -.333E+02 -.521E+02 -.568E-13 -.455E-12 0.426E-13 -.175E+02 0.334E+02 0.521E+02 -.998E-03 0.661E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11323 11.77895 0.69309 0.003284 0.008306 -0.026909
0.02368 13.69238 4.78044 -0.001762 -0.027180 -0.013073
1.91011 11.76905 2.16610 -0.002711 -0.038568 -0.014834
1.90743 13.79081 3.41474 0.016020 -0.048584 0.030139
0.00000 6.00516 4.68704 -0.240175 -1.600455 0.011206
1.91578 6.00516 3.44091 -0.480985 -0.935979 0.307312
0.00000 7.85188 0.68394 0.079647 -0.250699 -0.641128
1.91578 7.85188 2.02538 -0.047586 0.235247 -0.587905
0.00000 9.78944 4.73287 0.195465 -0.322095 -0.013511
1.91578 9.78944 3.39507 0.076494 -0.310173 0.222669
0.05689 11.72187 6.05553 -0.032619 -0.012030 -0.045819
0.02618 13.82212 10.19950 -0.033981 -0.000936 -0.029146
1.94306 11.79971 7.48526 0.015776 -0.028201 -0.081496
1.88934 13.81768 8.81886 -0.000068 -0.062592 0.050095
1.91578 6.00516 8.85954 -0.545888 -0.089646 0.717456
0.00000 7.85188 6.10257 -0.098252 0.208267 0.068351
1.91578 7.85188 7.44401 0.046310 -0.081218 -0.791559
0.00000 9.78944 10.15150 0.431531 -0.327661 0.594447
1.91578 9.78944 8.81370 0.108664 0.065690 -0.146111
3.73497 11.72513 0.73183 -0.003600 -0.023700 -0.033986
3.87215 13.77778 4.68873 -0.001702 -0.037559 -0.007640
5.77196 11.72585 2.05515 0.013831 -0.037259 -0.001451
5.80594 13.66540 3.37809 -0.001239 -0.054740 0.019057
3.83155 6.00516 4.68704 0.124556 -0.581992 0.529573
5.74733 6.00516 3.44091 0.412547 -1.075524 0.009144
3.83155 7.85188 0.68394 -0.142400 0.031023 0.423389
5.74733 7.85188 2.02538 0.020220 0.192163 -0.542289
3.83155 9.78944 4.73287 -0.160186 -0.333610 0.588464
5.74733 9.78944 3.39507 -0.121629 -0.015868 0.106653
3.78494 11.78981 5.98667 0.020309 -0.013131 -0.087809
3.73225 13.76466 10.25839 0.014047 -0.018428 -0.006048
5.72799 11.67713 7.24471 -0.024112 -0.051422 -0.005514
5.71344 13.28297 9.03863 -0.009265 -0.011214 -0.016568
3.83155 6.00516 10.10567 0.137029 -1.233952 -0.349665
5.74733 6.00516 8.85954 0.557165 -0.694852 -0.027430
5.74733 7.85188 7.44401 0.056067 -0.396222 -0.484175
3.83155 9.78944 10.15150 -0.384076 -0.412217 0.308676
5.74733 9.78944 8.81370 -0.211946 0.448584 -0.582991
2.07997 16.87361 7.94777 -0.007074 -0.170530 -0.019257
3.94906 16.85636 5.43548 -0.016778 -0.100829 -0.004603
1.83735 15.23469 7.86640 0.026191 0.163433 -0.038242
3.99875 15.23174 5.54344 0.005521 0.150751 0.007602
7.52349 15.00152 5.80800 -0.007025 0.037702 0.027520
1.71461 15.15257 2.48824 0.013251 0.018031 -0.032780
0.03867 15.26923 0.16294 0.002755 0.018311 0.021066
5.83050 15.01674 2.29688 -0.007642 0.060151 0.014665
3.70033 15.03869 0.51676 0.013744 0.002539 0.012820
5.69840 11.73016 9.80656 0.055338 0.040548 -0.053811
0.01865 4.27246 4.87070 -1.786797 0.361304 1.996249
1.76228 4.26645 3.29044 2.713932 -0.361082 -1.589463
1.86884 4.25480 8.79772 -0.512902 0.871965 -0.696582
3.90412 4.23612 4.61876 -2.501644 -0.871689 1.288855
5.86015 4.28707 3.20869 -2.653581 -0.229066 -1.372091
3.96806 4.29432 9.98961 -3.390148 -0.797696 2.188005
5.78072 4.29301 8.64867 2.779214 0.504744 -0.809383
2.39907 17.50094 6.22526 -0.000817 0.007121 0.000815
3.97704 21.20952 5.06138 0.022764 -0.000009 0.002167
2.89605 21.27484 4.88715 -0.018116 0.002410 0.000915
1.54047 17.20531 5.59621 -0.001373 -0.002653 -0.001582
4.43430 22.18761 4.86851 -0.001423 0.009002 0.000518
2.43326 18.60142 6.25011 -0.003372 0.010495 0.004301
4.41370 20.46304 4.38638 -0.006504 0.014423 0.006354
4.17032 20.91881 6.10186 -0.002937 0.004846 -0.004940
0.51918 15.05398 6.53681 -0.001708 -0.003540 -0.003598
2.32358 15.26605 1.71552 -0.007020 -0.011287 0.015302
7.20561 15.30739 1.01287 0.005063 -0.012211 -0.019183
5.62401 15.87395 2.73620 0.009596 -0.051902 -0.022513
4.50147 15.07226 1.10601 -0.007541 -0.007354 -0.012695
5.79916 11.75420 10.80065 -0.012822 0.025503 0.062425
6.74972 3.80929 4.82691 1.997917 1.405946 -0.128583
2.70607 3.78805 3.25198 -2.465288 1.436368 -1.099825
1.02399 3.80734 8.88657 -0.720693 -0.183750 -0.219448
2.92344 3.82810 4.60692 2.157123 1.190266 1.069056
4.88552 3.81368 3.28457 2.853906 1.705795 -0.009020
2.95694 3.81841 9.85642 3.102704 1.805633 0.233143
6.68696 3.84536 8.59172 -1.416388 0.843004 -0.279492
3.64615 17.31666 9.18379 0.005825 0.004855 0.006365
4.01485 17.44287 3.43533 -0.001471 0.017107 -0.008504
0.42722 17.79121 8.72704 -0.017900 0.007928 0.006956
5.61288 17.69448 6.26113 0.019345 0.021845 0.010926
-----------------------------------------------------------------------------------
total drift: 0.032109 0.078401 0.015936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -419.7182349558 eV
energy without entropy= -419.7076911594 energy(sigma->0) = -419.71472036
d Force = 0.1276326E+00[-0.341E-02, 0.259E+00] d Energy = 0.1291022E+00-0.147E-02
d Force = 0.8828006E+02[ 0.874E+02, 0.891E+02] d Ewald = 0.8828320E+02-0.313E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9026441E-01 (-0.5260185E+02)
number of electron 305.0000013 magnetization
augmentation part -2.6245976 magnetization
free energy = -0.419808490515E+03 energy without entropy= -0.419798616181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.1989849E+01 (-0.2108224E+01)
number of electron 305.0000012 magnetization
augmentation part -2.5612755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
0.7232
free energy = -0.421798339089E+03 energy without entropy= -0.421779919445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1422109E+00 (-0.3053478E-01)
number of electron 305.0000012 magnetization
augmentation part -2.5855241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
1.1305 1.3310
free energy = -0.421656128160E+03 energy without entropy= -0.421647003567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3198597E-01 (-0.5643608E-01)
number of electron 305.0000011 magnetization
augmentation part -2.6601302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
1.2118 1.2118 0.5474
free energy = -0.421624142191E+03 energy without entropy= -0.421601088224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1558122E-01 (-0.7330101E-02)
number of electron 305.0000011 magnetization
augmentation part -2.6603038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
1.1841 1.0883 0.8072 0.8072
free energy = -0.421608560973E+03 energy without entropy= -0.421596996221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1529523E-02 (-0.3828194E-02)
number of electron 305.0000011 magnetization
augmentation part -2.6379446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.0662 0.9604 0.9604 0.8936 0.5067
free energy = -0.421607031450E+03 energy without entropy= -0.421592142157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8369691E-03 (-0.1003530E-02)
number of electron 305.0000011 magnetization
augmentation part -2.6335663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.2293 0.9775 0.9775 0.9451 0.9451 0.5160
free energy = -0.421607868419E+03 energy without entropy= -0.421594658667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1387513E-03 (-0.2521270E-03)
number of electron 305.0000011 magnetization
augmentation part -2.6370029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.4034 1.2400 1.2400 0.8672 0.8672 0.8028 0.5152
free energy = -0.421608007170E+03 energy without entropy= -0.421595196420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6381968E-04 (-0.3956090E-04)
number of electron 305.0000011 magnetization
augmentation part -2.6377654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.4595 1.4007 1.4007 0.9005 0.9005 0.8652 0.8652 0.5224
free energy = -0.421608070990E+03 energy without entropy= -0.421594921020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7596272E-04 (-0.2282581E-04)
number of electron 305.0000011 magnetization
augmentation part -2.6368662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.5979 1.8379 0.9214 0.9214 1.1261 0.9813 0.9813 0.5214 0.8138
free energy = -0.421608146953E+03 energy without entropy= -0.421595144113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1315541E-03 (-0.1286319E-04)
number of electron 305.0000011 magnetization
augmentation part -2.6362269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.5656 2.0362 0.9176 0.9176 0.9711 0.9711 0.9901 0.9901 0.5222 0.7887
free energy = -0.421608278507E+03 energy without entropy= -0.421595275976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1223292E-03 (-0.1939039E-05)
number of electron 305.0000011 magnetization
augmentation part -2.6360703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.5533 2.3446 1.5660 0.9285 0.9285 0.9714 0.9714 1.1297 0.5218 0.8572
0.8572
free energy = -0.421608400836E+03 energy without entropy= -0.421595380361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2205680E-03 (-0.3165982E-05)
number of electron 305.0000011 magnetization
augmentation part -2.6362988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
3.9827 2.6125 1.6480 1.3175 0.9185 0.9185 0.9337 0.9337 0.5217 0.8176
0.8666 0.8666
free energy = -0.421608621404E+03 energy without entropy= -0.421595655055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1384152E-03 (-0.1761055E-05)
number of electron 305.0000011 magnetization
augmentation part -2.6363031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
4.3180 2.5435 1.4838 1.4838 0.9292 0.9292 0.9689 0.9689 0.5217 1.0088
1.0088 0.8344 0.8344
free energy = -0.421608759819E+03 energy without entropy= -0.421595752994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.5768409E-04 (-0.9544093E-06)
number of electron 305.0000011 magnetization
augmentation part -2.6362078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
5.0832 2.5658 1.5783 1.5783 0.9255 0.9255 1.0311 1.0311 0.5217 0.9404
0.9404 0.7948 0.7881 0.7881
free energy = -0.421608817503E+03 energy without entropy= -0.421595823115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4225802E-04 (-0.3330624E-06)
number of electron 305.0000011 magnetization
augmentation part -2.6362290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
5.7007 2.5540 1.9494 1.5048 1.2405 0.9242 0.9242 0.9979 0.9979 0.9953
0.9953 0.5217 0.8802 0.8167 0.8167
free energy = -0.421608859761E+03 energy without entropy= -0.421595855374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4406793E-04 (-0.2843579E-06)
number of electron 305.0000011 magnetization
augmentation part -2.6362213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
5.9147 2.5368 2.5368 1.6750 1.3531 1.1648 1.1648 0.9236 0.9236 0.9211
0.9211 0.5217 0.8742 0.8742 0.7827 0.7827
free energy = -0.421608903829E+03 energy without entropy= -0.421595899798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2325999E-04 (-0.2741646E-06)
number of electron 305.0000011 magnetization
augmentation part -2.6362460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
6.3331 2.6320 2.6320 1.7945 1.2131 1.2131 1.2609 0.9226 0.9226 1.0005
1.0005 0.5217 0.8783 0.8783 0.8286 0.8162 0.8162
free energy = -0.421608927089E+03 energy without entropy= -0.421595924131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7243707E-05 (-0.1145074E-06)
number of electron 305.0000011 magnetization
augmentation part -2.6362460 magnetization
free energy = -0.421608934333E+03 energy without entropy= -0.421595931219E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6662 2 -88.8457 3 -88.4716 4 -88.7941 5 -88.6041
6 -88.9081 7 -88.5090 8 -88.5741 9 -88.5897 10 -88.5608
11 -88.5402 12 -88.8566 13 -88.8331 14 -89.2682 15 -89.5513
16 -88.5378 17 -88.9389 18 -88.6563 19 -88.7844 20 -88.7127
21 -89.1094 22 -88.7486 23 -89.1528 24 -89.1676 25 -88.7961
26 -88.4771 27 -88.5920 28 -88.3822 29 -88.6715 30 -88.5591
31 -89.0723 32 -88.6022 33 -88.8748 34 -88.7119 35 -89.3046
36 -88.7201 37 -88.6443 38 -88.7724 39 -90.5287 40 -90.4933
41 -76.5162 42 -76.2523 43 -75.6804 44 -75.4492 45 -75.5079
46 -76.6020 47 -75.9639 48 -76.5189 49 -75.3217 50 -75.9249
51 -77.0545 52 -76.2129 53 -75.6239 54 -75.2673 55 -76.3422
56 -54.0799 57 -53.1544 58 -36.7151 59 -37.8876 60 -36.6991
61 -37.9206 62 -36.6523 63 -36.6976 64 -39.6472 65 -39.0870
66 -39.3085 67 -40.4365 68 -39.5742 69 -40.3691 70 -39.0769
71 -40.1146 72 -41.1328 73 -40.0071 74 -39.0831 75 -38.4916
76 -40.8221 77 -96.0140 78 -96.2332 79 -95.9315 80 -95.9451
E-fermi : 0.6003 XC(G=0): -5.7297 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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150 -0.0656 2.00003
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.8792 2.00000
4 -20.8089 2.00000
5 -20.6658 2.00000
6 -20.5182 2.00000
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20 -13.1014 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24835.62610-28928.23328 23607.95887 135.36587 134.57423 -0.08557
Hartree 28588.86797-24499.92185 27623.20007 61.02189 26.52709 -32.31856
E(xc) -1155.02184 -1153.59461 -1155.44085 0.34774 0.49020 0.48096
Local -57544.80633 49403.87844-55375.76517 -173.79089 -137.74268 47.03711
n-local 1440.31343 1440.97594 1418.59774 1.59925 2.11950 -1.67570
augment -210.23932 -213.08635 -204.89596 -1.24462 -0.99298 0.45894
Kinetic 3933.27139 3801.15537 3970.70090 -27.38175 -27.97643 -14.99586
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 17.3718795 -19.4658473 13.7160877 -4.0825264 -3.0010739 -1.0986839
in kB 13.2331542 -14.8282492 10.4483285 -3.1098939 -2.2860897 -0.8369304
external PRESSURE = 2.9510778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.576E+02 0.135E+03 -.223E+02 -.632E+02 -.137E+03 0.231E+02 0.656E+01 0.303E+01 0.787E-01 -.306E-04 -.436E-04 -.982E-04
0.475E+02 0.140E+03 0.162E+02 -.509E+02 -.142E+03 -.154E+02 0.537E+01 0.325E+01 -.972E+00 0.152E-03 0.234E-04 -.425E-04
0.457E+02 0.137E+03 -.519E+01 -.475E+02 -.138E+03 0.456E+01 0.443E+01 0.264E+01 0.126E+01 -.585E-03 -.276E-03 -.125E-03
-.672E+02 0.140E+03 0.139E+01 0.741E+02 -.144E+03 -.205E+01 -.684E+01 0.475E+01 0.339E+00 -.223E-03 0.106E-03 0.227E-04
-.118E+03 -.715E+03 -.143E+03 0.120E+03 0.716E+03 0.145E+03 -.218E+01 -.619E+00 -.185E+01 -.129E-03 -.717E-04 -.525E-03
-.684E-01 -.745E+03 0.172E+03 -.327E+00 0.746E+03 -.175E+03 0.393E+00 -.117E+01 0.267E+01 0.168E-05 -.311E-03 0.577E-03
0.122E+03 -.757E+03 -.115E+03 -.124E+03 0.758E+03 0.116E+03 0.234E+01 -.121E+01 -.119E+01 0.210E-03 -.189E-03 -.462E-03
-.129E+03 -.716E+03 -.419E+02 0.132E+03 0.717E+03 0.433E+02 -.243E+01 -.104E+01 -.133E+01 -.258E-03 -.159E-03 0.201E-03
-----------------------------------------------------------------------------------------------
0.193E+02 -.421E+02 -.494E+02 0.000E+00 0.568E-12 -.711E-14 -.192E+02 0.422E+02 0.494E+02 -.159E-02 0.347E-02 -.166E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11329 11.77921 0.69197 0.004767 0.016501 -0.034451
0.02416 13.69223 4.78025 -0.022473 -0.011415 0.008114
1.90999 11.76579 2.16473 -0.001616 0.008467 0.007611
1.90733 13.79034 3.41678 0.025784 -0.040148 -0.035887
0.00000 6.00516 4.68704 -0.262996 -0.484115 -0.029323
1.91578 6.00516 3.44091 -0.360193 -0.218429 0.230464
0.00000 7.85188 0.68394 0.086470 -0.269078 -0.667864
1.91578 7.85188 2.02538 -0.060900 0.232672 -0.542333
0.00000 9.78944 4.73287 0.193335 -0.336376 -0.019947
1.91578 9.78944 3.39507 0.084172 -0.319567 0.211778
0.05502 11.72102 6.05327 -0.022413 0.004777 -0.028192
0.02445 13.82259 10.19701 -0.022399 0.027057 0.029347
1.94412 11.79750 7.48043 0.001286 0.004818 -0.038175
1.88923 13.81777 8.82246 -0.002287 -0.066570 -0.050444
1.91578 6.00516 8.85954 -0.640147 1.017829 0.638831
0.00000 7.85188 6.10257 -0.096137 0.221753 0.030121
1.91578 7.85188 7.44401 0.017591 -0.106396 -0.727093
0.00000 9.78944 10.15150 0.432312 -0.325738 0.594132
1.91578 9.78944 8.81370 0.115056 0.075148 -0.168906
3.73476 11.72356 0.73043 0.001893 -0.008269 -0.024195
3.87244 13.77680 4.68992 -0.000896 0.024118 -0.013357
5.77276 11.72274 2.05451 0.010484 0.001549 0.003600
5.80569 13.66442 3.37927 0.002001 -0.042810 -0.018374
3.83155 6.00516 4.68704 0.042097 -0.203563 0.681031
5.74733 6.00516 3.44091 0.320405 0.055694 0.046630
3.83155 7.85188 0.68394 -0.153679 0.055598 0.367401
5.74733 7.85188 2.02538 0.008745 0.195718 -0.508518
3.83155 9.78944 4.73287 -0.158158 -0.355110 0.548715
5.74733 9.78944 3.39507 -0.129493 -0.022576 0.102663
3.78517 11.78930 5.98137 0.037463 -0.021418 -0.036492
3.73288 13.76442 10.25676 0.013748 -0.005293 0.044269
5.72751 11.67423 7.24440 -0.042540 -0.034807 -0.009942
5.71321 13.28263 9.03927 -0.013803 0.004741 -0.070522
3.83155 6.00516 10.10567 0.032813 -0.091103 -0.254236
5.74733 6.00516 8.85954 0.592992 0.748331 0.095984
5.74733 7.85188 7.44401 0.058303 -0.422435 -0.450253
3.83155 9.78944 10.15150 -0.382415 -0.414116 0.299184
5.74733 9.78944 8.81370 -0.218402 0.447794 -0.590501
2.07996 16.87087 7.94760 -0.000438 -0.081951 -0.030303
3.94893 16.85508 5.43527 -0.021600 0.017648 -0.000142
1.83803 15.23627 7.86539 0.019066 0.051050 -0.003554
3.99888 15.23544 5.54290 0.008133 -0.018433 -0.005599
7.52325 15.00195 5.80859 -0.020309 0.022515 -0.003155
1.71492 15.15213 2.48750 -0.005417 -0.008161 0.024454
0.03914 15.26932 0.16344 0.012039 0.003172 -0.018314
5.83054 15.01758 2.29735 0.007215 -0.039515 -0.006608
3.70056 15.03812 0.51706 0.001328 -0.009071 -0.015782
5.70111 11.73230 9.80626 0.054373 0.000581 -0.017189
-0.01066 4.34417 4.96816 -0.792176 -0.438163 1.573175
1.80056 4.31655 3.20935 0.847670 -0.311381 -1.243652
1.80276 4.32869 8.74061 -1.138645 -0.905014 -0.383164
3.87344 4.25555 4.69683 -1.019305 -0.593064 0.937796
5.83015 4.35090 3.13407 -1.711187 -1.070524 -0.985268
3.94139 4.34397 10.11869 -2.744330 -2.087847 1.269380
5.86415 4.37619 8.61640 0.599176 -0.085907 -0.569200
2.39896 17.50126 6.22520 0.005397 -0.007048 0.006591
3.97724 21.20968 5.06144 0.003348 0.010615 0.001009
2.89585 21.27503 4.88728 -0.006837 -0.000731 0.002391
1.54046 17.20533 5.59618 -0.001886 -0.002597 -0.002061
4.43415 22.18785 4.86858 0.002595 0.014272 -0.000905
2.43320 18.60131 6.25030 -0.004286 0.019933 0.006697
4.41362 20.46357 4.38638 -0.003633 0.006744 0.004036
4.17024 20.91914 6.10179 -0.000683 -0.000106 -0.001281
0.51905 15.05408 6.53650 0.013356 -0.004120 0.014729
2.32364 15.26603 1.71569 0.013168 -0.016669 -0.007677
7.20558 15.30714 1.01244 -0.006105 -0.015277 0.002297
5.62405 15.87290 2.73573 -0.005348 0.018783 0.016921
4.50148 15.07226 1.10573 0.007992 -0.010395 -0.001890
5.79842 11.75530 10.80134 -0.015323 0.026139 0.042617
6.78895 3.84611 4.82065 1.105315 0.980568 -0.030129
2.66371 3.81618 3.18533 -0.888979 0.717622 -0.853760
0.98461 3.79285 8.87494 0.523025 0.662474 -0.336326
2.94918 3.85094 4.67000 0.968502 0.633185 0.829926
4.93108 3.84831 3.28542 1.904668 1.346227 -0.153978
3.00716 3.84969 9.86793 2.666083 1.689285 0.632949
6.67616 3.85618 8.57530 0.126313 0.076997 -0.325564
3.64601 17.31650 9.18371 0.006746 0.007175 0.008362
4.01485 17.44312 3.43522 -0.002944 0.026096 -0.011770
0.42700 17.79105 8.72706 -0.011440 0.007251 0.005623
5.61319 17.69491 6.26133 0.014593 0.024409 0.007448
-----------------------------------------------------------------------------------
total drift: 0.019767 0.073130 0.005502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -421.6089343327 eV
energy without entropy= -421.5959312192 energy(sigma->0) = -421.60459996
d Force = 0.1893273E+01[ 0.123E+01, 0.256E+01] d Energy = 0.1890699E+01 0.257E-02
d Force =-0.2173991E+03[-0.221E+03,-0.214E+03] d Ewald =-0.2176054E+03 0.206E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.890699 1 .order -1.893273 -2.556771 -1.229774
(g-gl).g = 0.539E+01 g.g = 0.541E+01 gl.gl = 0.536E+01
g(Force) = 0.541E+01 g(Stress)= 0.000E+00 ortho = 0.157E-01
gamma = 1.00702
trial = 0.47117
opt step = 0.90783 (harmonic = 0.90783) maximal distance =0.24869638
next E = -422.181345 (d E = -2.46311)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8720434E+00 (-0.4555959E+02)
number of electron 304.9999774 magnetization
augmentation part -2.5255724 magnetization
free energy = -0.420736883688E+03 energy without entropy= -0.420723999159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1634871E+01 (-0.1748427E+01)
number of electron 304.9999772 magnetization
augmentation part -2.4735868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
0.7374
free energy = -0.422371754815E+03 energy without entropy= -0.422351548641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1238785E+00 (-0.2432838E-01)
number of electron 304.9999773 magnetization
augmentation part -2.4900541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
1.0790 1.4869
free energy = -0.422247876293E+03 energy without entropy= -0.422235870682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3245053E-01 (-0.5009562E-01)
number of electron 304.9999774 magnetization
augmentation part -2.5575135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
1.4615 1.0778 0.5269
free energy = -0.422215425761E+03 energy without entropy= -0.422189993594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1330792E-01 (-0.7201099E-02)
number of electron 304.9999774 magnetization
augmentation part -2.5596253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
1.4516 0.9245 0.7644 0.7644
free energy = -0.422202117839E+03 energy without entropy= -0.422187524725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2577216E-02 (-0.2995309E-02)
number of electron 304.9999774 magnetization
augmentation part -2.5404740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.0711 0.9744 0.9744 0.8781 0.5013
free energy = -0.422199540623E+03 energy without entropy= -0.422182344884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7714729E-03 (-0.8436507E-03)
number of electron 304.9999774 magnetization
augmentation part -2.5350776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.1805 0.9818 0.9818 0.9636 0.9636 0.5100
free energy = -0.422200312096E+03 energy without entropy= -0.422184569906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7673824E-04 (-0.8901467E-04)
number of electron 304.9999774 magnetization
augmentation part -2.5352907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.3962 1.2621 1.2621 0.9345 0.9345 0.7738 0.5110
free energy = -0.422200388835E+03 energy without entropy= -0.422185057624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.6552245E-04 (-0.3083283E-04)
number of electron 304.9999774 magnetization
augmentation part -2.5361192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.4352 1.3958 1.3958 0.9671 0.9671 0.8518 0.8518 0.5167
free energy = -0.422200454357E+03 energy without entropy= -0.422184825976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8436056E-04 (-0.8598020E-05)
number of electron 304.9999774 magnetization
augmentation part -2.5357394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.6083 1.8673 1.0038 1.0038 1.1427 0.9885 0.9885 0.5158 0.8119
free energy = -0.422200538718E+03 energy without entropy= -0.422185016893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1469229E-03 (-0.1006491E-04)
number of electron 304.9999774 magnetization
augmentation part -2.5353746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.6191 2.0611 0.9960 0.9960 0.5162 1.0096 1.0096 1.0434 1.0434 0.8111
free energy = -0.422200685641E+03 energy without entropy= -0.422185174535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1337239E-03 (-0.1804030E-05)
number of electron 304.9999774 magnetization
augmentation part -2.5353400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
2.9174 2.4732 1.4934 1.0169 1.0169 1.2403 0.5159 0.9729 0.9729 0.8581
0.8581
free energy = -0.422200819364E+03 energy without entropy= -0.422185277570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1965014E-03 (-0.3743752E-05)
number of electron 304.9999774 magnetization
augmentation part -2.5355232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
4.3307 2.5991 1.5384 1.5033 0.9825 0.9825 0.9640 0.9640 0.5159 0.8835
0.8835 0.7846
free energy = -0.422201015866E+03 energy without entropy= -0.422185515011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.9934060E-04 (-0.1172604E-05)
number of electron 304.9999774 magnetization
augmentation part -2.5354695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
4.7020 2.5844 1.6633 1.3569 1.0386 1.0386 1.0194 1.0194 0.5159 0.9447
0.9447 0.7651 0.7651
free energy = -0.422201115206E+03 energy without entropy= -0.422185591313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4743589E-04 (-0.1680878E-05)
number of electron 304.9999774 magnetization
augmentation part -2.5353488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
5.1302 2.6149 1.5271 1.5271 1.0337 1.0337 1.0302 1.0302 0.9511 0.9511
0.5159 0.8044 0.6686 0.6686
free energy = -0.422201162642E+03 energy without entropy= -0.422185645759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.2718768E-04 (-0.2485905E-06)
number of electron 304.9999774 magnetization
augmentation part -2.5353700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
5.3536 2.5450 1.7743 1.7743 0.9294 0.9294 1.0188 1.0188 0.9812 0.9812
1.1727 0.5159 0.8626 0.8626 0.8569
free energy = -0.422201189830E+03 energy without entropy= -0.422185664672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3675573E-04 (-0.2532472E-06)
number of electron 304.9999774 magnetization
augmentation part -2.5353842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
5.9378 2.6753 2.3795 1.7578 1.0131 1.0131 1.0351 1.0351 1.2056 1.0203
1.0203 0.5159 0.9008 0.8786 0.7922 0.7922
free energy = -0.422201226586E+03 energy without entropy= -0.422185704646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.2380193E-04 (-0.2405957E-06)
number of electron 304.9999774 magnetization
augmentation part -2.5354231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
6.6241 2.7951 2.5346 1.8072 1.0134 1.0134 1.0277 1.0277 1.1920 1.1920
0.5159 1.0823 0.9099 0.9099 0.7828 0.8245 0.8245
free energy = -0.422201250388E+03 energy without entropy= -0.422185730270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.9467421E-05 (-0.9377912E-07)
number of electron 304.9999774 magnetization
augmentation part -2.5354231 magnetization
free energy = -0.422201259855E+03 energy without entropy= -0.422185738570E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5629 2 -88.7477 3 -88.3695 4 -88.6989 5 -88.5196
6 -88.8209 7 -88.4073 8 -88.4617 9 -88.4878 10 -88.4551
11 -88.4375 12 -88.7585 13 -88.7305 14 -89.1743 15 -89.4588
16 -88.4363 17 -88.8151 18 -88.5521 19 -88.6775 20 -88.6108
21 -89.0205 22 -88.6479 23 -89.0568 24 -89.1153 25 -88.7248
26 -88.3898 27 -88.4869 28 -88.2867 29 -88.5677 30 -88.4623
31 -88.9754 32 -88.5007 33 -88.7758 34 -88.6598 35 -89.2468
36 -88.6030 37 -88.5389 38 -88.6697 39 -90.4403 40 -90.4039
41 -76.4284 42 -76.1710 43 -75.5834 44 -75.3467 45 -75.4068
46 -76.5002 47 -75.8624 48 -76.4193 49 -75.5903 50 -76.0577
51 -77.2058 52 -76.2852 53 -75.8852 54 -75.5521 55 -76.7012
56 -53.9986 57 -53.1684 58 -36.7274 59 -37.8060 60 -36.7262
61 -37.8489 62 -36.6597 63 -36.7093 64 -39.5584 65 -38.9937
66 -39.2138 67 -40.3611 68 -39.4783 69 -40.2638 70 -39.5668
71 -40.8734 72 -41.0539 73 -40.6344 74 -39.6385 75 -38.9624
76 -41.6576 77 -95.9333 78 -96.1526 79 -95.8507 80 -95.8649
E-fermi : 0.6991 XC(G=0): -5.7235 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3669 2.00000
2 -21.2121 2.00000
3 -21.1016 2.00000
4 -20.9656 2.00000
5 -20.7877 2.00000
6 -20.4352 2.00000
7 -20.3674 2.00000
8 -20.2091 2.00000
9 -20.1619 2.00000
10 -20.1218 2.00000
11 -19.8522 2.00000
12 -19.7718 2.00000
13 -19.7395 2.00000
14 -19.6931 2.00000
15 -19.5406 2.00000
16 -16.3057 2.00000
17 -16.1509 2.00000
18 -15.6287 2.00000
19 -15.5517 2.00000
20 -13.0177 2.00000
21 -12.1015 2.00000
22 -10.9898 2.00000
23 -10.7211 2.00000
24 -10.5845 2.00000
25 -10.4430 2.00000
26 -10.2475 2.00000
27 -10.1113 2.00000
28 -10.0485 2.00000
29 -9.6924 2.00000
30 -9.5978 2.00000
31 -9.3937 2.00000
32 -9.3221 2.00000
33 -9.2350 2.00000
34 -9.1669 2.00000
35 -9.0604 2.00000
36 -9.0364 2.00000
37 -8.9399 2.00000
38 -8.8922 2.00000
39 -8.6757 2.00000
40 -8.6127 2.00000
41 -8.3687 2.00000
42 -8.3344 2.00000
43 -8.2941 2.00000
44 -8.2697 2.00000
45 -8.1343 2.00000
46 -8.0026 2.00000
47 -7.6405 2.00000
48 -7.5513 2.00000
49 -7.4879 2.00000
50 -7.3616 2.00000
51 -7.2028 2.00000
52 -7.1585 2.00000
53 -7.1138 2.00000
54 -6.9315 2.00000
55 -6.6375 2.00000
56 -6.5898 2.00000
57 -6.4563 2.00000
58 -6.4019 2.00000
59 -6.3646 2.00000
60 -6.3188 2.00000
61 -6.1928 2.00000
62 -6.1159 2.00000
63 -5.9706 2.00000
64 -5.8375 2.00000
65 -5.7928 2.00000
66 -5.7547 2.00000
67 -5.6294 2.00000
68 -5.5925 2.00000
69 -5.5036 2.00000
70 -5.3806 2.00000
71 -5.3291 2.00000
72 -5.2459 2.00000
73 -5.1524 2.00000
74 -5.0926 2.00000
75 -5.0558 2.00000
76 -5.0168 2.00000
77 -4.9098 2.00000
78 -4.7839 2.00000
79 -4.7156 2.00000
80 -4.6144 2.00000
81 -4.5892 2.00000
82 -4.5654 2.00000
83 -4.5382 2.00000
84 -4.5231 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.038 26.566 0.000 -0.000 -0.002 0.000 -0.001 -0.004
26.566 37.073 0.000 -0.000 -0.003 0.000 -0.001 -0.005
0.000 0.000 4.271 0.000 -0.000 7.962 0.000 -0.000
-0.000 -0.000 0.000 4.272 0.000 0.000 7.964 0.001
-0.002 -0.003 -0.000 0.000 4.272 -0.000 0.001 7.966
0.000 0.000 7.962 0.000 -0.000 14.856 0.000 -0.000
-0.001 -0.001 0.000 7.964 0.001 0.000 14.860 0.001
-0.004 -0.005 -0.000 0.001 7.966 -0.000 0.001 14.862
total augmentation occupancy for first ion, spin component: 1
5.449 -2.046 0.004 0.158 -0.061 0.002 -0.047 0.027
-2.046 0.920 -0.004 -0.105 0.082 -0.002 0.024 -0.027
0.004 -0.004 2.769 -0.006 0.020 -0.610 0.000 -0.005
0.158 -0.105 -0.006 2.793 0.185 0.000 -0.620 -0.052
-0.061 0.082 0.020 0.185 2.924 -0.006 -0.052 -0.664
0.002 -0.002 -0.610 0.000 -0.006 0.142 0.000 0.002
-0.047 0.024 0.000 -0.620 -0.052 0.000 0.147 0.016
0.027 -0.027 -0.005 -0.052 -0.664 0.002 0.016 0.163
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24933.33508-29118.50401 23907.94503 137.24269 130.54751 17.84370
Hartree 28748.70490-24750.34720 27925.64549 61.30229 21.18369 -22.52367
E(xc) -1156.84315 -1155.25505 -1156.90126 0.36685 0.49504 0.51294
Local -57809.73377 49857.07381-55979.88849 -175.93584 -126.58348 22.06330
n-local 1436.76709 1442.87077 1415.69399 1.90859 2.13249 -1.79802
augment -208.91874 -212.98171 -204.13446 -1.29038 -1.03118 0.25866
Kinetic 3947.24058 3803.45620 3974.76264 -28.93204 -29.30964 -17.11102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.9124737 -4.3267103 12.4834356 -5.3378372 -2.5655726 -0.7541077
in kB 15.1684701 -3.2959027 9.5093468 -4.0661359 -1.9543434 -0.5744470
external PRESSURE = 7.1273047 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.354E+02 0.171E+02 -.214E+02 0.362E+02 -.172E+02 0.216E+02 -.786E+00 0.665E-01 -.250E+00 0.127E-04 0.139E-04 0.910E-05
-.191E+01 -.529E+02 0.368E+02 0.281E+01 0.520E+02 -.381E+02 -.935E+00 0.872E+00 0.136E+01 0.135E-04 -.186E-04 0.575E-05
0.158E+01 0.208E+02 -.146E+02 -.156E+01 -.211E+02 0.141E+02 -.171E-01 0.402E+00 0.535E+00 0.322E-06 0.143E-04 0.115E-04
-.103E+01 -.542E+02 -.400E+02 0.702E+00 0.545E+02 0.417E+02 0.367E+00 -.375E+00 -.180E+01 0.320E-04 -.958E-04 0.984E-04
-.619E+01 0.153E+03 -.213E+02 0.522E+01 -.153E+03 0.171E+02 0.760E+00 0.828E+00 0.392E+01 -.195E-04 0.231E-05 -.667E-04
-.290E-01 0.158E+03 0.267E+02 -.446E+00 -.156E+03 -.228E+02 0.215E+00 -.105E+01 -.374E+01 -.915E-04 0.805E-05 -.125E-03
-.339E+01 0.225E+03 0.227E+02 0.354E+01 -.224E+03 -.219E+02 -.514E-01 -.153E+01 -.153E+01 0.210E-04 0.155E-03 -.196E-05
0.485E+01 0.182E+03 0.118E+02 -.498E+01 -.182E+03 -.121E+02 0.606E-01 0.164E+00 -.176E+00 -.281E-04 0.163E-03 -.604E-04
-.102E+01 0.104E+03 -.826E+01 0.140E+01 -.104E+03 0.756E+01 -.184E+00 -.334E+00 0.679E+00 0.257E-05 0.110E-03 -.227E-04
-.323E+01 0.108E+03 -.813E+01 0.364E+01 -.107E+03 0.913E+01 -.326E+00 -.799E+00 -.805E+00 0.216E-04 0.116E-03 -.177E-04
-.544E+01 0.241E+02 0.156E+01 0.451E+01 -.234E+02 -.213E+01 0.927E+00 -.676E+00 0.566E+00 0.587E-05 0.687E-04 0.985E-06
-.350E+01 -.906E+02 0.418E+02 0.324E+01 0.900E+02 -.429E+02 0.250E+00 0.575E+00 0.113E+01 0.125E-05 -.271E-04 -.849E-04
-.388E+01 0.199E+02 0.504E+01 0.396E+01 -.202E+02 -.605E+01 -.920E-01 0.370E+00 0.101E+01 0.785E-05 0.698E-04 -.189E-06
-.549E+01 -.537E+02 -.199E+02 0.456E+01 0.514E+02 0.256E+02 0.932E+00 0.222E+01 -.582E+01 0.634E-05 0.862E-04 -.557E-04
0.322E+02 0.173E+03 -.217E+01 -.292E+02 -.169E+03 0.542E+01 -.357E+01 -.183E+01 -.257E+01 0.114E-04 0.378E-03 0.933E-04
-.215E+01 0.171E+03 -.132E+02 0.194E+01 -.172E+03 0.133E+02 0.113E+00 0.880E+00 -.123E+00 0.237E-05 0.189E-03 0.189E-04
-.263E+02 0.180E+03 0.173E+02 0.248E+02 -.180E+03 -.176E+02 0.147E+01 0.566E+00 -.358E+00 -.114E-04 0.207E-03 0.500E-04
-.272E+02 0.139E+03 -.138E+01 0.269E+02 -.139E+03 0.101E+01 0.750E+00 0.253E+00 0.960E+00 0.168E-04 0.572E-04 0.218E-04
-.146E+01 0.115E+03 0.181E+02 0.126E+01 -.115E+03 -.164E+02 0.320E+00 0.395E+00 -.189E+01 -.110E-04 0.729E-04 0.179E-04
0.341E+02 0.256E+02 -.250E+02 -.353E+02 -.252E+02 0.251E+02 0.122E+01 -.373E+00 -.443E-01 -.143E-04 0.254E-04 0.217E-04
0.306E+01 -.368E+02 0.150E+02 -.378E+01 0.339E+02 -.190E+02 0.719E+00 0.295E+01 0.399E+01 -.339E-05 0.570E-04 0.554E-04
-.125E+01 0.258E+02 -.357E+02 0.157E+01 -.260E+02 0.362E+02 -.316E+00 0.199E+00 -.545E+00 0.165E-05 0.181E-04 0.147E-04
-.873E+01 -.540E+02 -.415E+02 0.825E+01 0.517E+02 0.454E+02 0.491E+00 0.228E+01 -.388E+01 -.204E-04 -.515E-04 0.779E-04
-.127E+00 0.137E+03 -.675E+02 -.264E+00 -.137E+03 0.615E+02 0.362E+00 0.104E+00 0.686E+01 0.147E-04 0.262E-03 -.984E-04
0.897E+00 0.152E+03 0.221E+02 -.358E+00 -.151E+03 -.185E+02 -.265E+00 0.102E+01 -.333E+01 0.893E-04 -.260E-04 -.939E-04
0.345E+01 0.189E+03 -.324E+00 -.360E+01 -.189E+03 0.391E+00 -.130E-01 0.468E+00 0.235E+00 -.258E-04 0.166E-03 -.139E-04
-.493E+01 0.184E+03 0.979E+01 0.498E+01 -.184E+03 -.100E+02 -.469E-01 0.549E+00 -.228E+00 0.315E-04 0.169E-03 -.412E-04
0.119E+01 0.128E+03 -.271E+02 -.147E+01 -.128E+03 0.269E+02 0.117E+00 -.318E+00 0.735E+00 -.351E-05 0.126E-03 -.116E-04
0.338E+01 0.107E+03 -.118E+02 -.382E+01 -.107E+03 0.127E+02 0.302E+00 -.145E+00 -.821E+00 -.199E-04 0.115E-03 -.785E-05
0.550E+01 0.208E+02 0.181E+01 -.445E+01 -.213E+02 -.203E+01 -.997E+00 0.406E+00 0.246E+00 -.350E-05 0.524E-04 -.174E-04
0.680E+01 -.961E+02 0.586E+02 -.615E+01 0.939E+02 -.598E+02 -.633E+00 0.215E+01 0.124E+01 -.456E-06 -.303E-04 -.121E-03
0.340E+01 0.123E+02 0.442E+02 -.360E+01 -.128E+02 -.441E+02 0.147E+00 0.467E+00 -.105E+00 -.110E-04 0.630E-04 -.170E-04
0.222E+01 -.206E+03 0.821E+02 -.141E+01 0.206E+03 -.807E+02 -.828E+00 0.412E+00 -.159E+01 -.233E-05 0.103E-03 -.427E-04
0.334E+01 0.168E+03 -.252E+02 -.358E+01 -.169E+03 0.205E+02 0.222E+00 0.220E+01 0.440E+01 -.981E-04 0.421E-03 0.380E-04
-.297E+02 0.168E+03 -.131E+02 0.270E+02 -.165E+03 0.146E+02 0.316E+01 0.691E-01 -.112E+01 0.205E-04 0.382E-03 0.273E-04
0.266E+02 0.184E+03 0.216E+02 -.249E+02 -.184E+03 -.202E+02 -.166E+01 -.303E+00 -.179E+01 0.149E-04 0.216E-03 0.361E-04
0.283E+02 0.135E+03 0.195E+01 -.278E+02 -.135E+03 -.290E+01 -.888E+00 -.263E+00 0.124E+01 -.163E-04 0.611E-04 0.927E-05
0.519E+00 0.164E+03 0.439E+02 -.510E+00 -.166E+03 -.443E+02 -.234E+00 0.233E+01 -.160E+00 0.111E-04 0.623E-04 0.508E-05
0.395E+01 -.405E+03 -.360E+02 -.310E+01 0.405E+03 0.308E+02 -.848E+00 0.112E-01 0.512E+01 0.153E-04 -.962E-05 -.498E-04
-.117E+02 -.398E+03 0.224E+02 0.696E+01 0.396E+03 -.190E+02 0.476E+01 0.170E+01 -.332E+01 -.214E-05 -.648E-04 0.175E-03
0.127E+02 -.293E+03 0.389E+00 -.161E+02 0.285E+03 -.160E+02 0.350E+01 0.762E+01 0.156E+02 0.334E-04 0.272E-03 -.338E-04
-.335E+02 -.280E+03 -.497E+02 0.366E+02 0.272E+03 0.665E+02 -.309E+01 0.853E+01 -.168E+02 0.103E-04 0.182E-03 0.153E-03
0.666E+02 -.378E+03 0.702E+01 -.951E+02 0.400E+03 -.154E+02 0.284E+02 -.221E+02 0.833E+01 0.628E-04 0.998E-04 0.146E-03
0.649E+02 -.462E+03 -.109E+02 -.911E+02 0.483E+03 0.211E+02 0.262E+02 -.218E+02 -.101E+02 0.910E-04 -.167E-03 0.605E-04
-.115E+01 -.502E+03 0.186E+02 0.205E+02 0.528E+03 -.345E+02 -.194E+02 -.266E+02 0.158E+02 -.739E-04 -.110E-03 -.135E-03
-.456E+02 -.396E+03 0.340E+02 0.545E+02 0.385E+03 -.633E+02 -.891E+01 0.113E+02 0.293E+02 -.583E-04 -.490E-05 0.102E-03
0.207E+02 -.440E+03 0.221E+02 -.471E+02 0.461E+03 -.256E+02 0.264E+02 -.215E+02 0.340E+01 0.877E-04 -.797E-04 -.993E-04
0.304E+01 0.326E+02 0.428E+02 -.628E+01 -.496E+02 -.626E+02 0.330E+01 0.170E+02 0.198E+02 0.143E-04 0.422E-04 -.219E-05
-.352E+02 0.586E+03 -.115E+03 0.652E+02 -.598E+03 0.128E+03 -.304E+02 0.108E+02 -.118E+02 -.209E-03 0.485E-03 -.206E-03
0.665E+02 0.581E+03 0.131E+03 -.105E+03 -.589E+03 -.134E+03 0.372E+02 0.761E+01 0.278E+01 0.147E-03 0.301E-04 -.231E-03
0.290E+02 0.572E+03 0.348E+02 -.408E+01 -.582E+03 -.449E+02 -.269E+02 0.650E+01 0.990E+01 0.626E-04 0.218E-03 0.203E-03
-.399E+02 0.585E+03 -.117E+03 0.748E+02 -.594E+03 0.122E+03 -.340E+02 0.850E+01 -.433E+01 -.131E-04 -.184E-04 -.346E-03
-.524E+02 0.586E+03 0.147E+03 0.827E+02 -.598E+03 -.161E+03 -.312E+02 0.109E+02 0.133E+02 -.516E-04 0.154E-03 -.135E-03
-.354E+02 0.604E+03 -.892E+02 0.639E+02 -.622E+03 0.996E+02 -.307E+02 0.150E+02 -.967E+01 -.702E-03 0.243E-03 0.306E-03
-.129E+02 0.570E+03 0.246E+02 -.194E+02 -.577E+03 -.272E+02 0.314E+02 0.659E+01 0.202E+01 0.159E-03 0.475E-03 0.350E-04
0.381E+02 -.415E+03 0.286E+02 -.370E+02 0.414E+03 -.278E+02 -.111E+01 0.107E+01 -.843E+00 0.403E-04 -.487E-04 0.149E-03
-.652E+00 -.261E+03 0.140E+02 0.797E+00 0.261E+03 -.141E+02 -.159E+00 0.217E+00 0.980E-01 -.373E-04 0.334E-03 0.353E-03
0.523E+02 -.658E+02 0.124E+02 -.577E+02 0.662E+02 -.133E+02 0.539E+01 -.334E+00 0.883E+00 0.106E-04 0.981E-04 0.871E-04
0.462E+02 -.903E+02 0.397E+02 -.504E+02 0.890E+02 -.428E+02 0.422E+01 0.139E+01 0.309E+01 0.144E-04 -.230E-04 0.533E-04
-.221E+02 -.863E+02 0.115E+02 0.244E+02 0.912E+02 -.125E+02 -.229E+01 -.489E+01 0.969E+00 -.137E-04 0.143E-03 0.761E-04
0.890E+01 -.151E+03 0.281E+01 -.878E+01 0.157E+03 -.271E+01 -.128E+00 -.545E+01 -.900E-01 0.161E-04 -.410E-04 0.479E-04
-.222E+02 -.480E+02 0.389E+02 0.244E+02 0.442E+02 -.423E+02 -.221E+01 0.376E+01 0.341E+01 -.149E-04 0.320E-04 0.860E-04
-.992E+01 -.608E+02 -.489E+02 0.109E+02 0.593E+02 0.541E+02 -.993E+00 0.145E+01 -.521E+01 -.107E-04 0.724E-04 0.723E-04
-.306E+02 -.579E+02 -.459E+02 0.358E+02 0.585E+02 0.519E+02 -.516E+01 -.593E+00 -.590E+01 0.476E-04 0.264E-04 0.600E-04
-.307E+02 -.866E+02 0.500E+02 0.353E+02 0.877E+02 -.561E+02 -.462E+01 -.110E+01 0.611E+01 0.470E-04 -.143E-04 -.519E-04
0.302E+02 -.868E+02 -.548E+02 -.341E+02 0.873E+02 0.617E+02 0.389E+01 -.517E+00 -.686E+01 -.295E-04 -.226E-04 0.230E-04
0.180E+01 -.152E+03 -.256E+02 -.347E+01 0.159E+03 0.291E+02 0.165E+01 -.705E+01 -.339E+01 -.231E-04 0.242E-04 0.518E-04
-.496E+02 -.745E+02 -.288E+02 0.556E+02 0.749E+02 0.333E+02 -.598E+01 -.445E+00 -.450E+01 0.648E-04 -.121E-04 0.344E-04
-.682E+01 0.290E+01 -.703E+02 0.741E+01 -.282E+01 0.770E+02 -.608E+00 -.517E-01 -.672E+01 0.590E-05 0.692E-05 0.220E-04
0.544E+02 0.147E+03 0.979E+00 -.599E+02 -.151E+03 -.290E+01 0.613E+01 0.433E+01 0.191E+01 0.118E-03 0.993E-04 -.199E-04
-.574E+02 0.150E+03 0.245E+02 0.660E+02 -.156E+03 -.253E+02 -.742E+01 0.521E+01 0.170E+00 -.135E-03 0.489E-04 -.380E-04
0.573E+02 0.143E+03 -.165E+02 -.609E+02 -.145E+03 0.172E+02 0.516E+01 0.435E+01 -.120E+01 -.220E-04 -.766E-04 0.510E-04
0.644E+02 0.139E+03 -.190E+02 -.730E+02 -.143E+03 0.193E+02 0.778E+01 0.377E+01 0.286E+00 -.891E-04 -.615E-04 -.718E-04
0.490E+02 0.146E+03 0.758E+01 -.538E+02 -.149E+03 -.613E+01 0.580E+01 0.396E+01 -.160E+01 0.138E-03 0.595E-04 -.740E-04
0.464E+02 0.140E+03 0.630E+01 -.487E+02 -.142E+03 -.734E+01 0.457E+01 0.298E+01 0.198E+01 -.931E-04 -.738E-04 0.214E-04
-.639E+02 0.151E+03 0.114E-01 0.724E+02 -.158E+03 -.612E+00 -.712E+01 0.615E+01 0.278E+00 0.201E-04 -.224E-04 0.203E-04
-.118E+03 -.717E+03 -.143E+03 0.120E+03 0.717E+03 0.145E+03 -.218E+01 -.608E+00 -.185E+01 -.956E-04 -.205E-03 -.453E-03
-.597E-01 -.747E+03 0.172E+03 -.334E+00 0.748E+03 -.175E+03 0.390E+00 -.115E+01 0.266E+01 0.541E-05 -.426E-03 0.466E-03
0.121E+03 -.758E+03 -.115E+03 -.124E+03 0.760E+03 0.116E+03 0.235E+01 -.120E+01 -.119E+01 0.140E-03 -.293E-03 -.378E-03
-.129E+03 -.717E+03 -.419E+02 0.132E+03 0.718E+03 0.432E+02 -.243E+01 -.102E+01 -.133E+01 -.189E-03 -.259E-03 0.203E-03
-----------------------------------------------------------------------------------------------
0.182E+02 -.493E+02 -.469E+02 -.568E-13 0.227E-12 -.213E-13 -.182E+02 0.493E+02 0.469E+02 -.552E-03 0.487E-02 0.449E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11334 11.77946 0.69094 0.005450 0.019895 -0.041310
0.02461 13.69209 4.78007 -0.040316 0.001041 0.028243
1.90987 11.76276 2.16345 0.000902 0.056793 0.025179
1.90724 13.78991 3.41867 0.035899 -0.036024 -0.093539
0.00000 6.00516 4.68704 -0.215376 0.818207 -0.204553
1.91578 6.00516 3.44091 -0.260448 0.519726 0.216887
0.00000 7.85188 0.68394 0.092353 -0.283754 -0.690205
1.91578 7.85188 2.02538 -0.072892 0.233071 -0.498439
0.00000 9.78944 4.73287 0.192072 -0.348386 -0.022083
1.91578 9.78944 3.39507 0.087410 -0.329587 0.199765
0.05328 11.72024 6.05117 -0.007489 0.018738 -0.008325
0.02284 13.82303 10.19470 -0.012367 0.052735 0.084622
1.94511 11.79545 7.47596 -0.010799 0.035578 0.004653
1.88912 13.81785 8.82579 -0.003525 -0.071995 -0.146557
1.91578 6.00516 8.85954 -0.571516 2.418666 0.674705
0.00000 7.85188 6.10257 -0.090678 0.237328 -0.015839
1.91578 7.85188 7.44401 0.000416 -0.119770 -0.662871
0.00000 9.78944 10.15150 0.432642 -0.324629 0.591306
1.91578 9.78944 8.81370 0.120876 0.083394 -0.189815
3.73456 11.72210 0.72912 0.006615 0.007922 -0.017630
3.87271 13.77589 4.69103 0.000038 0.080275 -0.021466
5.77349 11.71987 2.05392 0.006684 0.039978 0.011267
5.80546 13.66351 3.38037 0.008353 -0.031944 -0.055770
3.83155 6.00516 4.68704 -0.029057 0.139083 0.801697
5.74733 6.00516 3.44091 0.273136 1.319141 0.204215
3.83155 7.85188 0.68394 -0.161254 0.081940 0.301889
5.74733 7.85188 2.02538 0.002705 0.202544 -0.467787
3.83155 9.78944 4.73287 -0.157217 -0.373142 0.510267
5.74733 9.78944 3.39507 -0.133597 -0.030306 0.096956
3.78539 11.78882 5.97645 0.051749 -0.028264 0.022995
3.73346 13.76420 10.25525 0.014591 0.004305 0.090773
5.72708 11.67153 7.24412 -0.055926 -0.011464 -0.009498
5.71301 13.28231 9.03987 -0.020508 0.020437 -0.120119
3.83155 6.00516 10.10567 -0.017656 1.154870 -0.283782
5.74733 6.00516 8.85954 0.405509 2.555325 0.338854
5.74733 7.85188 7.44401 0.057831 -0.438725 -0.414027
3.83155 9.78944 10.15150 -0.381560 -0.414675 0.294715
5.74733 9.78944 8.81370 -0.225550 0.446648 -0.600447
2.07996 16.86833 7.94744 0.007307 -0.001491 -0.040475
3.94881 16.85390 5.43507 -0.028269 0.130942 0.003749
1.83865 15.23773 7.86446 0.011305 -0.053057 0.027478
3.99901 15.23887 5.54239 0.010322 -0.177431 -0.016719
7.52304 15.00235 5.80914 -0.032871 0.009041 -0.031337
1.71521 15.15173 2.48682 -0.023260 -0.031922 0.077653
0.03958 15.26939 0.16390 0.020394 -0.010734 -0.054685
5.83059 15.01836 2.29778 0.020683 -0.132102 -0.026831
3.70076 15.03760 0.51735 -0.010391 -0.019204 -0.041792
5.70361 11.73427 9.80597 0.054772 -0.036719 0.018777
-0.03782 4.41064 5.05848 -0.305222 -1.485845 1.499187
1.83604 4.36297 3.13421 -1.395724 0.260136 -1.073517
1.74152 4.39716 8.68768 -1.918475 -3.134662 -0.141720
3.84501 4.27356 4.76918 0.959114 0.017205 0.730674
5.80235 4.41005 3.06493 -0.840380 -1.922761 -0.942356
3.91668 4.38998 10.23831 -2.304672 -3.370948 0.748138
5.94147 4.45328 8.58649 -0.800605 -0.778807 -0.638312
2.39886 17.50156 6.22515 0.010771 -0.020429 0.011823
3.97743 21.20982 5.06149 -0.014629 0.020865 0.000085
2.89567 21.27521 4.88740 0.003178 -0.004174 0.003757
1.54045 17.20535 5.59615 -0.002681 -0.003049 -0.002505
4.43401 22.18807 4.86865 0.006128 0.019020 -0.002322
2.43315 18.60120 6.25048 -0.005487 0.028294 0.008874
4.41356 20.46405 4.38638 -0.001359 -0.000893 0.001923
4.17017 20.91944 6.10173 0.001077 -0.005256 0.002117
0.51893 15.05417 6.53622 0.026858 -0.005402 0.031573
2.32369 15.26602 1.71585 0.031826 -0.022165 -0.029356
7.20555 15.30691 1.01204 -0.016925 -0.018605 0.022204
5.62409 15.87193 2.73529 -0.019743 0.084745 0.053887
4.50149 15.07226 1.10547 0.021918 -0.013809 0.007918
5.79773 11.75632 10.80198 -0.018540 0.026312 0.024142
6.82530 3.88022 4.81485 0.596858 0.626563 -0.014002
2.62444 3.84225 3.12356 1.201977 -0.572396 -0.672770
0.94812 3.77943 8.86417 1.600418 1.600915 -0.536580
2.97303 3.87211 4.72845 -0.817848 -0.211889 0.593847
4.97330 3.88041 3.28621 0.995408 0.866409 -0.160515
3.05369 3.87867 9.87860 2.300531 1.551475 0.941349
6.66614 3.86621 8.56008 1.342266 -0.988812 -0.322133
3.64588 17.31635 9.18363 0.007297 0.008989 0.010174
4.01486 17.44335 3.43511 -0.004202 0.033528 -0.014574
0.42679 17.79089 8.72708 -0.006149 0.006516 0.004535
5.61347 17.69532 6.26151 0.009525 0.026634 0.003715
-----------------------------------------------------------------------------------
total drift: 0.036634 0.103180 -0.002710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -422.2012598550 eV
energy without entropy= -422.1857385695 energy(sigma->0) = -422.19608609
d Force = 0.5986848E+00[ 0.577E-01, 0.114E+01] d Energy = 0.5923255E+00 0.636E-02
d Force =-0.2072713E+03[-0.210E+03,-0.205E+03] d Ewald =-0.2074246E+03 0.153E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7646015E+00 (-0.3397775E+02)
number of electron 304.9999960 magnetization
augmentation part -2.4324972 magnetization
free energy = -0.421436648874E+03 energy without entropy= -0.421422138354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1358282E+01 (-0.1504285E+01)
number of electron 304.9999964 magnetization
augmentation part -2.4053704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
0.6844
free energy = -0.422794930533E+03 energy without entropy= -0.422775313369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1277055E+00 (-0.3596944E-01)
number of electron 304.9999963 magnetization
augmentation part -2.4312674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
1.1115 1.1115
free energy = -0.422667225063E+03 energy without entropy= -0.422651528117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3342818E-01 (-0.4002450E-01)
number of electron 304.9999961 magnetization
augmentation part -2.4906386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
1.1621 1.1621 0.7097
free energy = -0.422633796886E+03 energy without entropy= -0.422613389431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4037429E-02 (-0.5342533E-02)
number of electron 304.9999961 magnetization
augmentation part -2.4926284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.8550 0.9148 0.9148 0.8452
free energy = -0.422629759457E+03 energy without entropy= -0.422614684305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5259550E-03 (-0.2657035E-02)
number of electron 304.9999961 magnetization
augmentation part -2.4855437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.1124 0.9794 0.9794 0.6691 0.8177
free energy = -0.422629233502E+03 energy without entropy= -0.422608545172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3025032E-03 (-0.9323621E-03)
number of electron 304.9999961 magnetization
augmentation part -2.4823446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.2468 0.9565 0.9565 1.0450 1.0450 0.5091
free energy = -0.422629536006E+03 energy without entropy= -0.422613755934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4384629E-04 (-0.1105700E-03)
number of electron 304.9999961 magnetization
augmentation part -2.4821132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.4015 1.3302 1.3302 0.9427 0.9427 0.8245 0.5073
free energy = -0.422629579852E+03 energy without entropy= -0.422612639239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3672132E-03 (-0.1366696E-03)
number of electron 304.9999961 magnetization
augmentation part -2.4830478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.4144 1.3796 1.3796 0.9255 0.9255 0.8467 0.8467 0.5135
free energy = -0.422629947065E+03 energy without entropy= -0.422612845714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7827129E-04 (-0.2071925E-04)
number of electron 304.9999961 magnetization
augmentation part -2.4834654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.4394 1.9488 1.0392 1.0392 0.9672 0.9672 1.0051 0.7525 0.5133
free energy = -0.422630025336E+03 energy without entropy= -0.422613071170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1910342E-03 (-0.3266510E-04)
number of electron 304.9999961 magnetization
augmentation part -2.4827420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.6697 1.8780 0.9733 0.9733 0.8507 0.8507 0.5139 1.0964 0.9232 0.9232
free energy = -0.422630216371E+03 energy without entropy= -0.422613191740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1037314E-03 (-0.2837313E-05)
number of electron 304.9999961 magnetization
augmentation part -2.4826728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.6430 2.1671 1.2559 1.2559 1.0037 1.0037 0.9131 0.9131 0.8181 0.8181
0.5142
free energy = -0.422630320102E+03 energy without entropy= -0.422613335133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1352022E-03 (-0.5116839E-05)
number of electron 304.9999961 magnetization
augmentation part -2.4826014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.8085 2.3916 1.4091 1.4091 0.9615 0.9615 0.9089 0.9089 0.5145 0.8201
0.8201 0.7317
free energy = -0.422630455304E+03 energy without entropy= -0.422613449071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1093550E-03 (-0.1540644E-05)
number of electron 304.9999961 magnetization
augmentation part -2.4826021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
3.6511 2.5681 1.6533 0.9820 0.9820 1.3244 1.0034 1.0034 0.9838 0.9838
0.5144 0.7521 0.7521
free energy = -0.422630564659E+03 energy without entropy= -0.422613552984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.8157649E-04 (-0.2360892E-05)
number of electron 304.9999961 magnetization
augmentation part -2.4826867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
4.1865 2.6022 1.7064 0.9530 0.9530 1.2551 0.9737 0.9737 0.5143 0.9664
0.9664 0.7582 0.8761 0.8761
free energy = -0.422630646236E+03 energy without entropy= -0.422613645851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2191840E-04 (-0.6344166E-06)
number of electron 304.9999961 magnetization
augmentation part -2.4828023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
4.7670 2.5371 1.5742 1.5742 0.9735 0.9735 1.0749 1.0749 0.9576 0.9576
0.9702 0.8455 0.8455 0.5144 0.6395
free energy = -0.422630668154E+03 energy without entropy= -0.422613655686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1685225E-04 (-0.3917938E-06)
number of electron 304.9999961 magnetization
augmentation part -2.4827995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
4.8796 2.5293 2.1040 1.3259 1.3259 0.9391 0.9391 1.0140 1.0140 0.9952
0.9952 0.5143 0.9828 0.8392 0.8392 0.7517
free energy = -0.422630685006E+03 energy without entropy= -0.422613678329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1660091E-04 (-0.1808962E-06)
number of electron 304.9999961 magnetization
augmentation part -2.4827955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
6.0137 2.7954 2.4685 1.5347 1.4663 0.9740 0.9740 1.0781 1.0781 0.9738
0.9738 0.5143 0.9561 0.9561 0.8083 0.8083 0.7116
free energy = -0.422630701607E+03 energy without entropy= -0.422613692525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1231182E-04 (-0.1861812E-06)
number of electron 304.9999961 magnetization
augmentation part -2.4827685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
6.3637 2.8382 2.5751 1.6314 1.4205 0.9890 0.9890 1.0852 1.0852 0.9570
0.9570 0.5143 0.9081 0.9081 0.8774 0.8774 0.8201 0.7588
free energy = -0.422630713919E+03 energy without entropy= -0.422613703107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3642941E-05 (-0.1443002E-06)
number of electron 304.9999961 magnetization
augmentation part -2.4827685 magnetization
free energy = -0.422630717562E+03 energy without entropy= -0.422613708074E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6188 2 -88.7990 3 -88.4226 4 -88.7469 5 -88.6111
6 -88.8523 7 -88.4580 8 -88.5075 9 -88.5524 10 -88.5114
11 -88.4941 12 -88.8092 13 -88.7881 14 -89.2279 15 -89.5701
16 -88.5120 17 -88.8741 18 -88.6072 19 -88.7402 20 -88.6707
21 -89.0700 22 -88.7056 23 -89.1066 24 -89.2015 25 -88.8464
26 -88.4942 27 -88.5591 28 -88.3604 29 -88.6310 30 -88.5194
31 -89.0310 32 -88.5544 33 -88.8303 34 -88.8326 35 -89.3096
36 -88.6561 37 -88.6050 38 -88.7246 39 -90.4888 40 -90.4688
41 -76.4856 42 -76.2216 43 -75.6370 44 -75.4011 45 -75.4695
46 -76.5584 47 -75.9297 48 -76.4718 49 -75.6160 50 -76.1124
51 -76.8523 52 -76.3102 53 -75.9248 54 -75.5067 55 -76.7052
56 -54.0540 57 -53.1629 58 -36.7236 59 -37.8588 60 -36.7125
61 -37.8923 62 -36.6563 63 -36.7035 64 -39.5909 65 -39.0214
66 -39.2539 67 -40.3594 68 -39.5308 69 -40.3156 70 -40.0616
71 -40.3368 72 -42.5754 73 -40.4074 74 -40.8166 75 -40.8209
76 -41.1670 77 -95.9720 78 -96.2085 79 -95.8861 80 -95.9138
E-fermi : 0.6450 XC(G=0): -5.7102 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5089 2.00000
2 -21.0808 2.00000
3 -21.0130 2.00000
4 -20.9788 2.00000
5 -20.8267 2.00000
6 -20.5568 2.00000
7 -20.4923 2.00000
8 -20.2618 2.00000
9 -20.2530 2.00000
10 -20.2090 2.00000
11 -20.1835 2.00000
12 -20.0015 2.00000
13 -19.8989 2.00000
14 -19.7987 2.00000
15 -19.5920 2.00000
16 -16.3554 2.00000
17 -16.1893 2.00000
18 -15.6784 2.00000
19 -15.5859 2.00000
20 -13.0744 2.00000
21 -12.0948 2.00000
22 -11.0539 2.00000
23 -10.7760 2.00000
24 -10.6391 2.00000
25 -10.4673 2.00000
26 -10.2973 2.00000
27 -10.1530 2.00000
28 -10.0915 2.00000
29 -9.7298 2.00000
30 -9.6677 2.00000
31 -9.4390 2.00000
32 -9.3857 2.00000
33 -9.2792 2.00000
34 -9.2160 2.00000
35 -9.1196 2.00000
36 -9.0896 2.00000
37 -9.0006 2.00000
38 -8.9336 2.00000
39 -8.7666 2.00000
40 -8.6851 2.00000
41 -8.4553 2.00000
42 -8.3941 2.00000
43 -8.3443 2.00000
44 -8.3170 2.00000
45 -8.1909 2.00000
46 -8.0584 2.00000
47 -7.6945 2.00000
48 -7.6045 2.00000
49 -7.5518 2.00000
50 -7.4084 2.00000
51 -7.2537 2.00000
52 -7.2253 2.00000
53 -7.1682 2.00000
54 -6.9903 2.00000
55 -6.6893 2.00000
56 -6.6199 2.00000
57 -6.4932 2.00000
58 -6.4800 2.00000
59 -6.4154 2.00000
60 -6.3849 2.00000
61 -6.2466 2.00000
62 -6.1662 2.00000
63 -6.0182 2.00000
64 -5.8609 2.00000
65 -5.8145 2.00000
66 -5.7113 2.00000
67 -5.6538 2.00000
68 -5.5941 2.00000
69 -5.5486 2.00000
70 -5.3996 2.00000
71 -5.3719 2.00000
72 -5.2191 2.00000
73 -5.1753 2.00000
74 -5.1097 2.00000
75 -5.1084 2.00000
76 -5.0394 2.00000
77 -4.9374 2.00000
78 -4.7904 2.00000
79 -4.6782 2.00000
80 -4.6295 2.00000
81 -4.5926 2.00000
82 -4.5651 2.00000
83 -4.5401 2.00000
84 -4.5197 2.00000
85 -4.4928 2.00000
86 -4.4658 2.00000
87 -4.3898 2.00000
88 -4.3378 2.00000
89 -4.3169 2.00000
90 -4.1910 2.00000
91 -4.1340 2.00000
92 -4.1013 2.00000
93 -4.0586 2.00000
94 -3.9364 2.00000
95 -3.8648 2.00000
96 -3.8298 2.00000
97 -3.7343 2.00000
98 -3.6583 2.00000
99 -3.6229 2.00000
100 -3.5799 2.00000
101 -3.5441 2.00000
102 -3.5047 2.00000
103 -3.4503 2.00000
104 -3.4024 2.00000
105 -3.3811 2.00000
106 -3.3540 2.00000
107 -3.2914 2.00000
108 -3.1833 2.00000
109 -3.1371 2.00000
110 -3.0985 2.00000
111 -3.0254 2.00000
112 -2.9760 2.00000
113 -2.9098 2.00000
114 -2.8987 2.00000
115 -2.8033 2.00000
116 -2.7793 2.00000
117 -2.7325 2.00000
118 -2.6847 2.00000
119 -2.6531 2.00000
120 -2.6494 2.00000
121 -2.5911 2.00000
122 -2.5346 2.00000
123 -2.5216 2.00000
124 -2.4788 2.00000
125 -2.2790 2.00000
126 -2.2631 2.00000
127 -2.2047 2.00000
128 -2.1206 2.00000
129 -1.8471 2.00000
130 -1.7136 2.00000
131 -1.6973 2.00000
132 -1.5993 2.00000
133 -1.5414 2.00000
134 -1.4017 2.00000
135 -1.2931 2.00000
136 -1.2775 2.00000
137 -1.1748 2.00000
138 -1.0979 2.00000
139 -1.0694 2.00000
140 -0.9934 2.00000
141 -0.9016 2.00000
142 -0.8804 2.00000
143 -0.7750 2.00000
144 -0.7096 2.00000
145 -0.6556 2.00000
146 -0.4558 2.00000
147 -0.3723 2.00000
148 -0.1900 2.00000
149 -0.1184 2.00000
150 -0.0272 2.00002
151 0.3209 2.04423
152 0.4983 1.94185
153 0.7768 0.11033
154 1.0731 -0.00989
155 1.2455 -0.00018
156 1.5410 -0.00000
157 1.6823 -0.00000
158 1.8505 -0.00000
159 1.8697 -0.00000
160 2.0293 -0.00000
161 2.0520 -0.00000
162 2.0876 -0.00000
163 2.1595 -0.00000
164 2.2165 -0.00000
165 2.3796 -0.00000
166 2.4551 -0.00000
167 2.6214 -0.00000
168 2.6914 -0.00000
169 2.7708 -0.00000
170 2.7968 -0.00000
171 2.8576 -0.00000
172 2.9997 -0.00000
173 3.1403 -0.00000
174 3.2105 -0.00000
175 3.2768 -0.00000
176 3.3445 -0.00000
177 3.4522 -0.00000
178 3.5296 -0.00000
179 3.6451 -0.00000
180 3.6547 -0.00000
181 3.7075 -0.00000
182 3.7659 -0.00000
183 3.7815 -0.00000
184 3.8223 -0.00000
185 3.8944 -0.00000
186 4.0041 -0.00000
187 4.0879 -0.00000
188 4.1283 -0.00000
189 4.1562 -0.00000
190 4.2099 -0.00000
191 4.2741 -0.00000
192 4.3603 -0.00000
193 4.3776 -0.00000
194 4.4423 -0.00000
195 4.5240 -0.00000
196 4.5880 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5009 2.00000
2 -21.0939 2.00000
3 -21.0125 2.00000
4 -20.9544 2.00000
5 -20.8216 2.00000
6 -20.6197 2.00000
7 -20.4911 2.00000
8 -20.2558 2.00000
9 -20.2553 2.00000
10 -20.1968 2.00000
11 -20.1279 2.00000
12 -20.0429 2.00000
13 -19.8977 2.00000
14 -19.7859 2.00000
15 -19.5944 2.00000
16 -16.3386 2.00000
17 -16.1963 2.00000
18 -15.7154 2.00000
19 -15.5615 2.00000
20 -13.0751 2.00000
21 -12.0946 2.00000
22 -10.6857 2.00000
23 -10.6412 2.00000
24 -10.5849 2.00000
25 -10.5041 2.00000
26 -10.3801 2.00000
27 -10.1613 2.00000
28 -10.0745 2.00000
29 -9.9166 2.00000
30 -9.7698 2.00000
31 -9.6991 2.00000
32 -9.5201 2.00000
33 -9.4167 2.00000
34 -9.2875 2.00000
35 -9.1914 2.00000
36 -9.1613 2.00000
37 -9.0559 2.00000
38 -8.9352 2.00000
39 -8.7819 2.00000
40 -8.7410 2.00000
41 -8.6219 2.00000
42 -8.5572 2.00000
43 -8.3071 2.00000
44 -8.2561 2.00000
45 -8.1204 2.00000
46 -8.0117 2.00000
47 -7.8767 2.00000
48 -7.5684 2.00000
49 -7.4894 2.00000
50 -7.3486 2.00000
51 -7.2941 2.00000
52 -7.2067 2.00000
53 -7.0335 2.00000
54 -6.8657 2.00000
55 -6.7569 2.00000
56 -6.7389 2.00000
57 -6.4672 2.00000
58 -6.3521 2.00000
59 -6.2344 2.00000
60 -6.1052 2.00000
61 -6.0231 2.00000
62 -5.9235 2.00000
63 -5.8468 2.00000
64 -5.7178 2.00000
65 -5.6681 2.00000
66 -5.5513 2.00000
67 -5.5221 2.00000
68 -5.4569 2.00000
69 -5.4185 2.00000
70 -5.3620 2.00000
71 -5.1463 2.00000
72 -5.1062 2.00000
73 -5.0427 2.00000
74 -4.9529 2.00000
75 -4.8865 2.00000
76 -4.8734 2.00000
77 -4.8108 2.00000
78 -4.7531 2.00000
79 -4.7304 2.00000
80 -4.6495 2.00000
81 -4.5696 2.00000
82 -4.5368 2.00000
83 -4.5216 2.00000
84 -4.4900 2.00000
85 -4.4697 2.00000
86 -4.4109 2.00000
87 -4.3252 2.00000
88 -4.3013 2.00000
89 -4.2717 2.00000
90 -4.2017 2.00000
91 -4.1262 2.00000
92 -4.0949 2.00000
93 -4.0261 2.00000
94 -3.9552 2.00000
95 -3.9049 2.00000
96 -3.8671 2.00000
97 -3.8183 2.00000
98 -3.7140 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24842.06049-29142.88285 23974.64614 167.39200 128.75685 28.77736
Hartree 28653.39668-24741.55356 27948.31353 64.16085 17.30651 -19.04477
E(xc) -1157.56421 -1155.66882 -1157.36423 0.35692 0.49794 0.52728
Local -57617.62332 49869.96016-56063.25700 -198.62771 -119.88562 11.57377
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augment -208.46685 -212.54931 -204.07371 -1.54151 -1.06563 0.04092
Kinetic 3952.62789 3808.68406 3972.02648 -28.07166 -30.10820 -20.06475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.6044050 -7.1658966 13.0036944 3.9442691 -2.1640840 -0.2022374
in kB 20.2660969 -5.4586733 9.9056577 3.0045753 -1.6485065 -0.1540558
external PRESSURE = 8.2376938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.121E+03 -.758E+03 -.115E+03 -.124E+03 0.759E+03 0.116E+03 0.237E+01 -.123E+01 -.121E+01 -.283E-04 -.179E-04 -.778E-05
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-----------------------------------------------------------------------------------------------
0.157E+02 -.390E+02 -.437E+02 0.256E-12 -.125E-11 -.128E-12 -.156E+02 0.390E+02 0.437E+02 -.158E-02 0.827E-04 -.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11352 11.78013 0.68924 0.007197 0.018278 -0.026986
0.02378 13.69204 4.78073 -0.022073 -0.003037 0.000565
1.90983 11.76257 2.16341 0.002180 0.057318 0.021122
1.90815 13.78869 3.41723 0.019326 -0.062192 -0.046789
0.00000 6.00516 4.68704 -0.192979 0.254949 0.061357
1.91578 6.00516 3.44091 -0.241363 0.869726 0.187522
0.00000 7.85188 0.68394 0.099868 -0.283119 -0.704782
1.91578 7.85188 2.02538 -0.096337 0.248569 -0.440989
0.00000 9.78944 4.73287 0.190783 -0.347722 -0.015956
1.91578 9.78944 3.39507 0.093216 -0.328689 0.170721
0.05209 11.72029 6.04975 -0.011725 0.017353 0.008273
0.02159 13.82470 10.19566 0.002229 -0.012640 0.012218
1.94538 11.79524 7.47353 -0.010860 0.024243 0.001548
1.88897 13.81596 8.82374 -0.005761 -0.069400 -0.098666
1.91578 6.00516 8.85954 -0.863678 0.516111 0.452744
0.00000 7.85188 6.10257 -0.096471 0.224239 -0.046893
1.91578 7.85188 7.44401 0.015604 -0.135800 -0.643633
0.00000 9.78944 10.15150 0.432758 -0.325128 0.597231
1.91578 9.78944 8.81370 0.115954 0.092141 -0.196113
3.73462 11.72148 0.72791 0.007760 0.010981 0.009819
3.87286 13.77753 4.69108 0.000804 0.020640 -0.067416
5.77410 11.71931 2.05388 0.004351 0.038869 0.004376
5.80555 13.66213 3.37949 0.002598 -0.045812 -0.025363
3.83155 6.00516 4.68704 -0.019710 0.148475 0.835310
5.74733 6.00516 3.44091 0.334178 0.566272 -0.066365
3.83155 7.85188 0.68394 -0.175916 0.077689 0.276867
5.74733 7.85188 2.02538 0.032613 0.191592 -0.445504
3.83155 9.78944 4.73287 -0.157768 -0.381849 0.480945
5.74733 9.78944 3.39507 -0.138866 -0.032831 0.091628
3.78690 11.78778 5.97427 0.029793 -0.015839 0.033335
3.73419 13.76419 10.25683 -0.005924 -0.032310 0.019772
5.72532 11.66969 7.24370 -0.032049 -0.008102 -0.003159
5.71233 13.28268 9.03698 -0.013969 0.010156 -0.079986
3.83155 6.00516 10.10567 0.003997 -0.689535 0.005485
5.74733 6.00516 8.85954 0.320847 2.732602 0.431430
5.74733 7.85188 7.44401 0.023264 -0.413161 -0.368645
3.83155 9.78944 10.15150 -0.371658 -0.412244 0.278167
5.74733 9.78944 8.81370 -0.227031 0.450872 -0.618032
2.08015 16.86684 7.94626 0.001041 0.047006 0.013714
3.94798 16.85676 5.43506 0.017982 -0.020433 -0.002288
1.83932 15.23713 7.86467 0.005858 -0.072588 0.012422
3.99935 15.23604 5.54165 0.007692 0.027735 0.013247
7.52203 15.00282 5.80861 0.026184 0.015703 0.038190
1.71474 15.15064 2.48852 0.047694 0.016948 -0.043753
0.04038 15.26915 0.16269 -0.025847 0.047375 0.058000
5.83117 15.01525 2.29731 -0.026882 0.094905 0.043263
3.70060 15.03679 0.51638 0.028001 0.014542 0.024414
5.70652 11.73441 9.80632 0.051563 -0.018857 0.016302
-0.06153 4.40850 5.15038 1.149083 0.256228 1.625416
1.81866 4.39645 3.06243 0.436837 -1.272952 -0.904619
1.65491 4.35174 8.65368 4.257676 3.326309 -1.484329
3.85463 4.28430 4.83013 -0.015496 -0.247640 0.540100
5.76386 4.39197 3.00011 2.727145 1.310198 -1.726479
3.84049 4.32539 10.32668 3.663484 2.141085 3.337465
5.96399 4.47625 8.55223 0.604051 -2.372305 -0.693627
2.39909 17.50118 6.22544 -0.014482 0.017458 -0.003656
3.97714 21.21046 5.06152 0.004201 0.008535 0.000570
2.89566 21.27520 4.88758 -0.006171 0.000803 0.001831
1.54037 17.20528 5.59606 0.005885 -0.000030 0.002053
4.43409 22.18871 4.86863 0.000700 0.012618 -0.000230
2.43298 18.60190 6.25082 -0.006943 -0.003432 0.011883
4.41348 20.46431 4.38644 -0.004065 0.007874 0.004905
4.17016 20.91947 6.10175 0.000090 0.000634 -0.001534
0.51958 15.05408 6.53692 -0.030978 -0.008044 -0.030284
2.32458 15.26541 1.71515 -0.038868 -0.031757 0.057502
7.20507 15.30628 1.01241 0.025715 -0.015219 -0.046457
5.62358 15.87367 2.73649 0.024973 -0.110143 -0.043362
4.50208 15.07189 1.10553 -0.013862 -0.013486 -0.015475
5.79684 11.75761 10.80299 -0.019627 0.029822 0.010379
6.86212 3.91656 4.81116 -0.915539 -0.574313 -0.571375
2.63444 3.84169 3.07021 -0.521599 0.543624 -0.549077
0.97044 3.81491 8.84357 -4.062085 -2.820856 1.063390
2.96459 3.87848 4.77779 0.011298 0.101471 0.538449
5.02420 3.92206 3.28233 -2.585009 -1.597664 0.989983
3.14221 3.93701 9.91005 -3.669103 -2.131100 -2.102650
6.69660 3.84528 8.54272 -0.196152 0.284508 -0.242814
3.64600 17.31651 9.18387 -0.006152 0.001784 -0.004648
4.01475 17.44439 3.43466 -0.002294 0.025832 -0.008118
0.42651 17.79098 8.72722 0.016892 -0.009669 -0.010475
5.61389 17.69626 6.26171 -0.008076 0.015823 -0.003386
-----------------------------------------------------------------------------------
total drift: 0.030575 0.082117 -0.000143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -422.6307175621 eV
energy without entropy= -422.6137080740 energy(sigma->0) = -422.62504773
d Force = 0.2574217E+00[-0.140E+01, 0.191E+01] d Energy = 0.4294577E+00-0.172E+00
d Force = 0.4886481E+02[ 0.427E+02, 0.551E+02] d Ewald = 0.4895247E+02-0.877E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.429458 1 .order -0.257422 -1.913227 1.398383
(g-gl).g = 0.241E+01 g.g = 0.337E+01 gl.gl = 0.541E+01
g(Force) = 0.337E+01 g(Stress)= 0.000E+00 ortho = 0.132E+00
gamma = 0.44585
trial = 0.55851
opt step = 0.36234 (harmonic = 0.32267) maximal distance =0.05962187
next E = -422.868847 (d E = -0.66759)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1212760E+00 (-0.4254890E+01)
number of electron 304.9999926 magnetization
augmentation part -2.5026340 magnetization
free energy = -0.422751989914E+03 energy without entropy= -0.422734813908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1254779E+00 (-0.1535620E+00)
number of electron 304.9999926 magnetization
augmentation part -2.5105098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
0.8168
free energy = -0.422877467840E+03 energy without entropy= -0.422860382275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7224868E-02 (-0.6759414E-02)
number of electron 304.9999925 magnetization
augmentation part -2.4974015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
1.0345 1.0345
free energy = -0.422870242971E+03 energy without entropy= -0.422854086916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3351701E-02 (-0.1577922E-02)
number of electron 304.9999926 magnetization
augmentation part -2.5052668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
1.6632 0.9942 0.8950
free energy = -0.422866891271E+03 energy without entropy= -0.422849501757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6894859E-03 (-0.6153372E-03)
number of electron 304.9999926 magnetization
augmentation part -2.5071439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
2.0034 0.7990 0.7990 1.0440
free energy = -0.422866201785E+03 energy without entropy= -0.422850516056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2966916E-04 (-0.2302975E-03)
number of electron 304.9999926 magnetization
augmentation part -2.5054160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.1523 0.9055 0.9055 0.8963 0.5883
free energy = -0.422866172116E+03 energy without entropy= -0.422848764184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8237999E-05 (-0.1286719E-03)
number of electron 304.9999926 magnetization
augmentation part -2.5034880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
2.2719 1.2181 1.2181 0.8374 0.8374 0.4996
free energy = -0.422866163878E+03 energy without entropy= -0.422849760889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1697665E-04 (-0.1057225E-04)
number of electron 304.9999926 magnetization
augmentation part -2.5034396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.4820 1.4241 1.4241 0.8630 0.8630 0.8177 0.5063
free energy = -0.422866180854E+03 energy without entropy= -0.422849717602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2255206E-04 (-0.4713751E-05)
number of electron 304.9999926 magnetization
augmentation part -2.5028619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
2.4474 1.3860 1.3860 1.0061 1.0061 0.8286 0.8286 0.5217
free energy = -0.422866203406E+03 energy without entropy= -0.422849604399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1308364E-04 (-0.3122801E-05)
number of electron 304.9999926 magnetization
augmentation part -2.5029985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.4966 1.4288 1.4288 1.0239 1.0239 0.8034 0.8034 0.7562 0.5188
free energy = -0.422866216490E+03 energy without entropy= -0.422849695229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1153100E-04 (-0.9328665E-06)
number of electron 304.9999926 magnetization
augmentation part -2.5031798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.5890 1.7756 1.2171 1.2171 0.8205 0.8205 1.1000 1.1000 0.9876 0.5225
free energy = -0.422866228021E+03 energy without entropy= -0.422849686492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2998671E-04 (-0.7725773E-06)
number of electron 304.9999926 magnetization
augmentation part -2.5033436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.6650 1.8081 1.2949 1.2949 1.2377 1.0007 1.0007 0.8438 0.8438 0.7827
0.5229
free energy = -0.422866258008E+03 energy without entropy= -0.422849735542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1824771E-04 (-0.2641586E-06)
number of electron 304.9999926 magnetization
augmentation part -2.5033546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
3.0540 2.3117 1.5183 1.5183 1.1183 1.1183 0.8285 0.8285 0.5227 0.9315
0.9315 0.7849
free energy = -0.422866276256E+03 energy without entropy= -0.422849753014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1996060E-04 (-0.3069523E-06)
number of electron 304.9999926 magnetization
augmentation part -2.5033103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
3.2390 2.3566 1.5127 1.5127 1.1686 1.1686 0.5228 0.8694 0.8694 0.8890
0.8890 0.8245 0.8245
free energy = -0.422866296216E+03 energy without entropy= -0.422849773333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9065905E-05 (-0.2188694E-06)
number of electron 304.9999926 magnetization
augmentation part -2.5033103 magnetization
free energy = -0.422866305282E+03 energy without entropy= -0.422849782221E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.8398 7 -88.4387 8 -88.4900 9 -88.5283 10 -88.4902
11 -88.4728 12 -88.7899 13 -88.7663 14 -89.2077 15 -89.5291
16 -88.4839 17 -88.8511 18 -88.5863 19 -88.7165 20 -88.6483
21 -89.0512 22 -88.6839 23 -89.0877 24 -89.1698 25 -88.8033
26 -88.4561 27 -88.5319 28 -88.3327 29 -88.6072 30 -88.4979
31 -89.0101 32 -88.5341 33 -88.8098 34 -88.7723 35 -89.2857
36 -88.6359 37 -88.5803 38 -88.7039 39 -90.4711 40 -90.4454
41 -76.4642 42 -76.2026 43 -75.6170 44 -75.3807 45 -75.4461
46 -76.5368 47 -75.9047 48 -76.4518 49 -75.6088 50 -76.0958
51 -76.9619 52 -76.3005 53 -75.9105 54 -75.5219 55 -76.7061
56 -54.0339 57 -53.1657 58 -36.7260 59 -37.8397 60 -36.7185
61 -37.8767 62 -36.6584 63 -36.7064 64 -39.5782 65 -39.0103
66 -39.2385 67 -40.3586 68 -39.5111 69 -40.2960 70 -39.8907
71 -40.5094 72 -41.8338 73 -40.4825 74 -40.3315 75 -39.9232
76 -41.3300 77 -95.9577 78 -96.1882 79 -95.8730 80 -95.8960
E-fermi : 0.6656 XC(G=0): -5.7245 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.9944 2.00000
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6 -20.5569 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.571 37.081 0.000 -0.000 -0.003 0.000 -0.001 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24873.60570-29133.56463 23949.55280 158.02504 129.19504 25.07517
Hartree 28686.45427-24745.12413 27940.55157 63.54342 18.49416 -20.20380
E(xc) -1157.27215 -1155.48126 -1157.17582 0.36471 0.49974 0.52413
Local -57684.47208 49865.12844-56033.30340 -192.38539 -121.86708 14.96885
n-local 1434.21334 1439.31632 1414.28388 0.86635 2.26533 -1.92550
augment -208.60863 -212.70099 -204.07227 -1.43075 -1.05596 0.12275
Kinetic 3950.09879 3806.43107 3973.20600 -28.68247 -29.93378 -19.09605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.3797324 -6.6346914 12.4032483 0.3009056 -2.4025552 -0.5344442
in kB 17.8096793 -5.0540239 9.4482637 0.2292170 -1.8301637 -0.4071167
external PRESSURE = 7.4013064 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.558E+02 0.148E+03 0.855E+01 -.629E+02 -.152E+03 -.116E+02 0.664E+01 0.469E+01 0.269E+01 -.231E-03 -.364E-03 -.117E-03
-.550E+02 0.149E+03 0.221E+02 0.617E+02 -.153E+03 -.227E+02 -.667E+01 0.479E+01 0.662E-01 0.590E-03 -.669E-03 -.197E-03
0.643E+02 0.148E+03 -.202E+02 -.728E+02 -.155E+03 0.223E+02 0.702E+01 0.587E+01 -.184E+01 0.340E-04 -.505E-03 0.162E-03
0.643E+02 0.137E+03 -.173E+02 -.720E+02 -.141E+03 0.175E+02 0.744E+01 0.359E+01 0.331E+00 -.155E-04 -.288E-03 0.832E-04
0.545E+02 0.148E+03 0.651E+00 -.627E+02 -.153E+03 0.222E+01 0.713E+01 0.480E+01 -.246E+01 0.478E-03 -.315E-04 -.369E-03
0.557E+02 0.142E+03 0.185E+02 -.633E+02 -.147E+03 -.225E+02 0.677E+01 0.415E+01 0.362E+01 -.484E-03 -.836E-03 -.198E-03
-.596E+02 0.150E+03 -.149E+01 0.664E+02 -.156E+03 0.106E+01 -.647E+01 0.582E+01 0.166E+00 0.448E-03 -.825E-03 0.198E-03
-.118E+03 -.717E+03 -.143E+03 0.120E+03 0.717E+03 0.145E+03 -.219E+01 -.619E+00 -.186E+01 0.836E-05 -.698E-03 0.125E-03
-.942E-01 -.747E+03 0.172E+03 -.301E+00 0.748E+03 -.175E+03 0.393E+00 -.116E+01 0.267E+01 -.304E-04 -.109E-02 -.158E-03
0.121E+03 -.758E+03 -.115E+03 -.124E+03 0.760E+03 0.116E+03 0.237E+01 -.122E+01 -.121E+01 0.983E-05 -.632E-03 0.123E-03
-.129E+03 -.717E+03 -.418E+02 0.131E+03 0.718E+03 0.432E+02 -.245E+01 -.103E+01 -.134E+01 -.264E-04 -.947E-03 0.180E-03
-----------------------------------------------------------------------------------------------
0.173E+02 -.419E+02 -.447E+02 0.284E-13 -.102E-11 0.568E-13 -.172E+02 0.421E+02 0.447E+02 -.189E-02 -.219E-01 -.398E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11346 11.77989 0.68984 0.007742 0.019412 -0.030271
0.02408 13.69206 4.78050 -0.028239 -0.001331 0.009941
1.90984 11.76263 2.16342 0.001688 0.057032 0.022512
1.90783 13.78911 3.41773 0.023493 -0.053700 -0.063448
0.00000 6.00516 4.68704 -0.202672 0.449058 -0.043620
1.91578 6.00516 3.44091 -0.248230 0.754598 0.195710
0.00000 7.85188 0.68394 0.097236 -0.283629 -0.699963
1.91578 7.85188 2.02538 -0.088235 0.242263 -0.461335
0.00000 9.78944 4.73287 0.191017 -0.348202 -0.018462
1.91578 9.78944 3.39507 0.091351 -0.329095 0.181074
0.05251 11.72027 6.05025 -0.011215 0.016972 0.001268
0.02203 13.82411 10.19532 -0.003823 0.011316 0.037543
1.94528 11.79532 7.47438 -0.011783 0.027531 0.002210
1.88902 13.81663 8.82446 -0.005288 -0.068843 -0.117113
1.91578 6.00516 8.85954 -0.748332 1.125330 0.527849
0.00000 7.85188 6.10257 -0.093930 0.228526 -0.035613
1.91578 7.85188 7.44401 0.008695 -0.130260 -0.649926
0.00000 9.78944 10.15150 0.432861 -0.325010 0.595145
1.91578 9.78944 8.81370 0.117995 0.088854 -0.194392
3.73460 11.72170 0.72833 0.006550 0.010504 0.000097
3.87281 13.77695 4.69106 0.000583 0.041263 -0.051269
5.77388 11.71950 2.05389 0.005268 0.039113 0.006838
5.80552 13.66261 3.37980 0.004870 -0.042508 -0.035433
3.83155 6.00516 4.68704 -0.023993 0.148876 0.824548
5.74733 6.00516 3.44091 0.317392 0.820850 0.034632
3.83155 7.85188 0.68394 -0.169438 0.078277 0.286143
5.74733 7.85188 2.02538 0.021317 0.195409 -0.453509
3.83155 9.78944 4.73287 -0.157264 -0.378801 0.491280
5.74733 9.78944 3.39507 -0.136907 -0.031937 0.093678
3.78637 11.78815 5.97504 0.038392 -0.020366 0.028591
3.73394 13.76420 10.25628 0.001677 -0.021984 0.042048
5.72594 11.67033 7.24385 -0.040800 -0.009101 -0.006410
5.71257 13.28255 9.03799 -0.014331 0.013687 -0.094200
3.83155 6.00516 10.10567 0.009402 -0.108664 -0.116824
5.74733 6.00516 8.85954 0.348871 2.675323 0.398748
5.74733 7.85188 7.44401 0.035747 -0.422945 -0.384671
3.83155 9.78944 10.15150 -0.375079 -0.413360 0.283492
5.74733 9.78944 8.81370 -0.226638 0.449552 -0.611712
2.08009 16.86736 7.94667 0.003504 0.029125 -0.005758
3.94827 16.85575 5.43506 0.001610 0.031283 0.000900
1.83908 15.23734 7.86460 0.007937 -0.065147 0.017598
3.99923 15.23703 5.54191 0.008624 -0.042915 0.002859
7.52239 15.00265 5.80879 0.005679 0.013458 0.014169
1.71490 15.15102 2.48793 0.022999 -0.000029 -0.001474
0.04010 15.26924 0.16312 -0.009545 0.027280 0.018473
5.83097 15.01634 2.29747 -0.010242 0.016146 0.019131
3.70066 15.03707 0.51672 0.014563 0.002907 0.001227
5.70550 11.73436 9.80620 0.052613 -0.025344 0.016863
-0.05320 4.40925 5.11810 0.657162 -0.342465 1.541684
1.82476 4.38469 3.08764 -0.141845 -0.773741 -0.960980
1.68533 4.36770 8.66562 1.448472 0.625204 -0.779162
3.85125 4.28053 4.80872 0.305319 -0.162247 0.613462
5.77738 4.39832 3.02287 1.252442 0.040540 -1.286081
3.86725 4.34808 10.29564 0.817012 -0.113319 1.799139
5.95608 4.46818 8.56426 0.148500 -1.837605 -0.678742
2.39901 17.50131 6.22534 -0.005072 0.004503 0.002025
3.97724 21.21024 5.06151 -0.002341 0.012832 0.000373
2.89566 21.27521 4.88752 -0.002750 -0.001061 0.002526
1.54040 17.20530 5.59609 0.002952 -0.001239 0.000463
4.43406 22.18848 4.86864 0.002608 0.014705 -0.000942
2.43304 18.60165 6.25070 -0.006408 0.007595 0.010836
4.41351 20.46422 4.38642 -0.003108 0.004728 0.003920
4.17016 20.91946 6.10174 0.000472 -0.001529 -0.000319
0.51935 15.05411 6.53667 -0.010710 -0.007295 -0.008660
2.32427 15.26562 1.71539 -0.014163 -0.028583 0.027170
7.20524 15.30650 1.01228 0.010825 -0.016571 -0.022436
5.62376 15.87306 2.73607 0.009600 -0.042814 -0.009723
4.50188 15.07202 1.10551 -0.001241 -0.013741 -0.007257
5.79715 11.75716 10.80264 -0.019166 0.028512 0.015296
6.84919 3.90380 4.81246 -0.404140 -0.160040 -0.332161
2.63092 3.84189 3.08894 0.024107 0.184391 -0.576389
0.96260 3.80245 8.85080 -1.442680 -0.767300 0.262885
2.96755 3.87624 4.76046 -0.269043 -0.002632 0.551928
5.00632 3.90743 3.28369 -1.099920 -0.588559 0.410112
3.11112 3.91652 9.89900 -0.829034 -0.461698 -0.382095
6.68590 3.85263 8.54882 0.295745 -0.140909 -0.260473
3.64596 17.31645 9.18379 -0.001358 0.004437 0.000539
4.01479 17.44402 3.43482 -0.002915 0.028997 -0.010244
0.42661 17.79095 8.72717 0.008769 -0.003857 -0.005214
5.61374 17.69593 6.26164 -0.001780 0.019985 -0.000642
-----------------------------------------------------------------------------------
total drift: 0.028663 0.096386 -0.001114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -422.8663052820 eV
energy without entropy= -422.8497822209 energy(sigma->0) = -422.86079759
d Force = 0.2445039E+00[-0.216E-02, 0.491E+00] d Energy = 0.2355877E+00 0.892E-02
d Force =-0.1576813E+02[-0.166E+02,-0.150E+02] d Ewald =-0.1577015E+02 0.202E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7146570E-01 (-0.1514440E+02)
number of electron 304.9999951 magnetization
augmentation part -2.5187039 magnetization
free energy = -0.422937761916E+03 energy without entropy= -0.422919934849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4279878E+00 (-0.4977324E+00)
number of electron 304.9999950 magnetization
augmentation part -2.5433209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
0.8189
free energy = -0.423365749712E+03 energy without entropy= -0.423344970503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2446835E-01 (-0.8632129E-02)
number of electron 304.9999950 magnetization
augmentation part -2.5344651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.2617 1.2617
free energy = -0.423341281358E+03 energy without entropy= -0.423323040152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1044660E-01 (-0.9076462E-02)
number of electron 304.9999950 magnetization
augmentation part -2.5624354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
1.8258 0.9994 0.7014
free energy = -0.423330834757E+03 energy without entropy= -0.423309641755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1555118E-02 (-0.3019180E-02)
number of electron 304.9999950 magnetization
augmentation part -2.5711889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.0653 0.9144 0.7067 0.7067
free energy = -0.423332389875E+03 energy without entropy= -0.423314478498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1014055E-02 (-0.3498502E-03)
number of electron 304.9999950 magnetization
augmentation part -2.5655915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.1393 0.9312 0.9312 0.9059 0.6052
free energy = -0.423331375821E+03 energy without entropy= -0.423311336535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3577309E-03 (-0.3740104E-03)
number of electron 304.9999950 magnetization
augmentation part -2.5595233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
2.2282 1.2023 1.2023 0.9300 0.9300 0.4941
free energy = -0.423331018090E+03 energy without entropy= -0.423312591679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1247877E-03 (-0.8805790E-04)
number of electron 304.9999950 magnetization
augmentation part -2.5560711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.3613 0.9931 0.9931 1.4079 1.1909 0.8104 0.5006
free energy = -0.423331142878E+03 energy without entropy= -0.423312404882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1188940E-03 (-0.2210773E-04)
number of electron 304.9999950 magnetization
augmentation part -2.5557853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
2.3906 1.4567 1.0317 1.0317 1.1439 0.7940 0.7940 0.5122
free energy = -0.423331261772E+03 energy without entropy= -0.423312265785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8739006E-04 (-0.1070684E-04)
number of electron 304.9999950 magnetization
augmentation part -2.5570529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
2.4700 1.9878 1.1203 1.1203 0.9499 0.9499 0.9357 0.8720 0.5104
free energy = -0.423331349162E+03 energy without entropy= -0.423312476766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1403661E-03 (-0.7032015E-05)
number of electron 304.9999950 magnetization
augmentation part -2.5568244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.6011 2.0745 1.0461 1.0461 1.0958 1.0958 0.8600 0.8600 0.8214 0.5104
free energy = -0.423331489528E+03 energy without entropy= -0.423312592546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1017144E-03 (-0.1023999E-05)
number of electron 304.9999950 magnetization
augmentation part -2.5570144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.7448 2.4368 1.5857 1.0222 1.0222 0.9459 0.9459 1.1006 0.5110 0.8665
0.7712
free energy = -0.423331591242E+03 energy without entropy= -0.423312751926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1215076E-03 (-0.5118578E-05)
number of electron 304.9999950 magnetization
augmentation part -2.5574813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
3.3555 2.3890 1.0215 1.0215 1.2773 1.2773 0.9833 0.9833 0.5111 0.8657
0.7920 0.7920
free energy = -0.423331712750E+03 energy without entropy= -0.423312843448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4299332E-04 (-0.1275224E-05)
number of electron 304.9999950 magnetization
augmentation part -2.5574425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
3.6783 2.4418 1.5958 0.9484 0.9484 1.1297 1.1297 1.1487 0.9233 0.9233
0.8967 0.5112 0.7286
free energy = -0.423331755743E+03 energy without entropy= -0.423312893842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3117636E-04 (-0.5230804E-06)
number of electron 304.9999950 magnetization
augmentation part -2.5572845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
4.6188 2.5697 1.8319 1.2584 1.2584 1.0110 1.0110 0.5112 0.8734 0.8734
1.0864 0.9079 0.9079 0.7577
free energy = -0.423331786919E+03 energy without entropy= -0.423312928367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3107750E-04 (-0.5848432E-06)
number of electron 304.9999950 magnetization
augmentation part -2.5571807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
5.0457 2.6177 1.8541 1.2617 1.2617 1.0056 1.0056 1.2323 1.2323 0.8897
0.8897 0.5112 0.9983 0.7831 0.7831
free energy = -0.423331817997E+03 energy without entropy= -0.423312949510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1574449E-04 (-0.2594419E-06)
number of electron 304.9999950 magnetization
augmentation part -2.5571625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
5.6867 2.6869 2.1084 1.4648 1.2460 1.2460 1.0184 1.0184 1.2826 0.8827
0.8827 0.5112 0.9112 0.7389 0.7600 0.7600
free energy = -0.423331833741E+03 energy without entropy= -0.423312967895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.9264153E-05 (-0.1063523E-06)
number of electron 304.9999950 magnetization
augmentation part -2.5571625 magnetization
free energy = -0.423331843006E+03 energy without entropy= -0.423312978759E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6581 2 -88.8307 3 -88.4584 4 -88.7789 5 -88.6333
6 -88.8913 7 -88.5018 8 -88.5428 9 -88.5831 10 -88.5507
11 -88.5254 12 -88.8432 13 -88.8181 14 -89.2546 15 -89.5725
16 -88.5406 17 -88.9028 18 -88.6447 19 -88.7692 20 -88.6996
21 -89.1030 22 -88.7380 23 -89.1361 24 -89.2367 25 -88.8601
26 -88.5202 27 -88.5848 28 -88.4128 29 -88.6654 30 -88.5557
31 -89.0595 32 -88.5897 33 -88.8645 34 -88.8415 35 -89.3563
36 -88.7009 37 -88.6323 38 -88.7610 39 -90.5199 40 -90.5023
41 -76.5110 42 -76.2521 43 -75.6681 44 -75.4337 45 -75.5054
46 -76.5865 47 -75.9603 48 -76.5025 49 -75.5309 50 -76.0384
51 -76.8681 52 -76.3288 53 -75.8475 54 -75.3968 55 -76.5041
56 -54.0835 57 -53.1586 58 -36.7190 59 -37.8882 60 -36.7032
61 -37.9186 62 -36.6535 63 -36.6994 64 -39.6280 65 -39.0643
66 -39.2996 67 -40.4021 68 -39.5652 69 -40.3500 70 -39.5532
71 -40.3244 72 -41.3510 73 -40.2469 74 -39.8533 75 -39.8593
76 -41.2914 77 -95.9979 78 -96.2332 79 -95.9131 80 -95.9414
E-fermi : 0.6049 XC(G=0): -5.7144 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1620 2.00000
2 -21.0396 2.00000
3 -20.8797 2.00000
4 -20.8606 2.00000
5 -20.8040 2.00000
6 -20.5160 2.00000
7 -20.2798 2.00000
8 -20.2533 2.00000
9 -20.2172 2.00000
10 -20.0703 2.00000
11 -19.9311 2.00000
12 -19.8424 2.00000
13 -19.8389 2.00000
14 -19.7363 2.00000
15 -19.6296 2.00000
16 -16.3815 2.00000
17 -16.2159 2.00000
18 -15.7047 2.00000
19 -15.6123 2.00000
20 -13.1045 2.00000
21 -12.0895 2.00000
22 -11.0630 2.00000
23 -10.6994 2.00000
24 -10.6260 2.00000
25 -10.3990 2.00000
26 -10.1584 2.00000
27 -10.0910 2.00000
28 -10.0345 2.00000
29 -9.7387 2.00000
30 -9.6671 2.00000
31 -9.4661 2.00000
32 -9.3673 2.00000
33 -9.2509 2.00000
34 -9.1537 2.00000
35 -9.1471 2.00000
36 -9.0592 2.00000
37 -8.9745 2.00000
38 -8.8457 2.00000
39 -8.7188 2.00000
40 -8.6424 2.00000
41 -8.3988 2.00000
42 -8.3910 2.00000
43 -8.3499 2.00000
44 -8.2071 2.00000
45 -8.1275 2.00000
46 -7.9860 2.00000
47 -7.7168 2.00000
48 -7.5974 2.00000
49 -7.5049 2.00000
50 -7.4036 2.00000
51 -7.2774 2.00000
52 -7.2018 2.00000
53 -7.1729 2.00000
54 -6.9998 2.00000
55 -6.7075 2.00000
56 -6.6330 2.00000
57 -6.5219 2.00000
58 -6.4823 2.00000
59 -6.4415 2.00000
60 -6.4141 2.00000
61 -6.2739 2.00000
62 -6.1946 2.00000
63 -6.0458 2.00000
64 -5.8892 2.00000
65 -5.8408 2.00000
66 -5.7350 2.00000
67 -5.6783 2.00000
68 -5.6304 2.00000
69 -5.5700 2.00000
70 -5.4228 2.00000
71 -5.3955 2.00000
72 -5.2420 2.00000
73 -5.1853 2.00000
74 -5.1352 2.00000
75 -5.1211 2.00000
76 -5.0504 2.00000
77 -4.9258 2.00000
78 -4.7936 2.00000
79 -4.6956 2.00000
80 -4.6052 2.00000
81 -4.5422 2.00000
82 -4.5227 2.00000
83 -4.5153 2.00000
84 -4.4858 2.00000
85 -4.4556 2.00000
86 -4.4345 2.00000
87 -4.4023 2.00000
88 -4.3340 2.00000
89 -4.2185 2.00000
90 -4.1889 2.00000
91 -4.1592 2.00000
92 -4.1198 2.00000
93 -4.0625 2.00000
94 -3.9473 2.00000
95 -3.8548 2.00000
96 -3.8292 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.000 -0.000 -0.002 0.000 -0.001 -0.004
26.581 37.095 0.000 -0.001 -0.003 0.000 -0.001 -0.005
0.000 0.000 4.272 0.000 -0.000 7.965 0.000 -0.000
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0.000 0.000 7.965 0.000 -0.000 14.862 0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.047 0.023 0.000 -0.618 -0.052 0.000 0.147 0.016
0.028 -0.028 -0.005 -0.052 -0.662 0.002 0.016 0.162
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24754.13557-29141.94961 23975.01976 143.27931 128.94519 33.98314
Hartree 28567.37994-24711.83798 27919.94514 60.72839 18.58520 -17.54847
E(xc) -1156.30025 -1154.39478 -1156.05577 0.32116 0.49700 0.53791
Local -57446.65637 49832.04894-56031.99784 -179.32605 -121.62145 5.96913
n-local 1436.08772 1438.47032 1415.69291 1.22415 2.20724 -1.91746
augment -208.87661 -212.70447 -204.70027 -1.22099 -1.05027 -0.02984
Kinetic 3943.71839 3806.73863 3963.65479 -26.07365 -29.69798 -21.08502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.8488724 -14.2684680 10.9191976 -1.0676692 -2.1350748 -0.0906030
in kB 14.3582642 -10.8691081 8.3177773 -0.8133047 -1.6264086 -0.0690175
external PRESSURE = 3.9356445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.356E+02 0.173E+02 -.214E+02 0.364E+02 -.173E+02 0.216E+02 -.780E+00 0.403E-01 -.221E+00 0.759E-05 -.133E-03 -.167E-04
-.208E+01 -.529E+02 0.368E+02 0.296E+01 0.520E+02 -.381E+02 -.880E+00 0.905E+00 0.131E+01 0.504E-06 -.183E-04 0.124E-04
0.161E+01 0.211E+02 -.144E+02 -.159E+01 -.214E+02 0.139E+02 -.119E-01 0.333E+00 0.505E+00 -.136E-04 -.115E-03 -.276E-04
-.963E+00 -.536E+02 -.402E+02 0.654E+00 0.540E+02 0.419E+02 0.304E+00 -.390E+00 -.168E+01 -.164E-04 0.294E-04 -.362E-04
-.616E+01 0.163E+03 -.129E+02 0.540E+01 -.163E+03 0.912E+01 0.615E+00 -.689E+00 0.402E+01 -.863E-04 0.141E-03 -.377E-04
-.549E+00 0.162E+03 0.182E+02 0.462E-01 -.161E+03 -.147E+02 0.217E+00 -.985E+00 -.348E+01 0.491E-04 -.750E-04 -.951E-05
-.314E+01 0.225E+03 0.228E+02 0.330E+01 -.224E+03 -.220E+02 -.529E-01 -.151E+01 -.151E+01 0.235E-04 -.223E-03 -.746E-04
0.481E+01 0.182E+03 0.114E+02 -.500E+01 -.182E+03 -.116E+02 0.985E-01 0.305E+00 -.272E+00 0.586E-05 -.259E-03 -.619E-04
-.106E+01 0.104E+03 -.812E+01 0.143E+01 -.104E+03 0.747E+01 -.183E+00 -.331E+00 0.645E+00 -.182E-05 -.223E-03 0.326E-04
-.323E+01 0.108E+03 -.821E+01 0.364E+01 -.107E+03 0.915E+01 -.320E+00 -.756E+00 -.780E+00 -.323E-04 -.212E-03 -.402E-04
-.544E+01 0.243E+02 0.143E+01 0.452E+01 -.236E+02 -.204E+01 0.912E+00 -.709E+00 0.611E+00 0.209E-05 -.121E-03 0.272E-04
-.346E+01 -.903E+02 0.421E+02 0.321E+01 0.898E+02 -.432E+02 0.263E+00 0.490E+00 0.996E+00 0.176E-04 -.505E-05 0.195E-04
-.392E+01 0.203E+02 0.513E+01 0.399E+01 -.206E+02 -.610E+01 -.875E-01 0.308E+00 0.966E+00 -.139E-04 -.118E-03 0.149E-04
-.548E+01 -.529E+02 -.202E+02 0.455E+01 0.506E+02 0.258E+02 0.936E+00 0.221E+01 -.566E+01 -.810E-05 -.525E-04 0.148E-04
0.264E+02 0.181E+03 -.526E+01 -.236E+02 -.176E+03 0.849E+01 -.354E+01 -.371E+01 -.275E+01 0.170E-03 0.285E-03 0.148E-03
-.219E+01 0.171E+03 -.125E+02 0.199E+01 -.171E+03 0.125E+02 0.117E+00 0.911E+00 -.701E-01 -.387E-04 -.280E-03 0.547E-04
-.270E+02 0.179E+03 0.170E+02 0.256E+02 -.180E+03 -.172E+02 0.144E+01 0.589E+00 -.353E+00 0.145E-04 -.306E-03 0.153E-03
-.272E+02 0.139E+03 -.137E+01 0.269E+02 -.140E+03 0.101E+01 0.738E+00 0.263E+00 0.950E+00 0.118E-04 -.259E-03 -.173E-04
-.164E+01 0.115E+03 0.181E+02 0.143E+01 -.115E+03 -.164E+02 0.329E+00 0.432E+00 -.189E+01 -.767E-05 -.299E-03 0.139E-04
0.341E+02 0.260E+02 -.249E+02 -.353E+02 -.256E+02 0.250E+02 0.122E+01 -.398E+00 -.342E-02 -.110E-04 -.132E-03 -.128E-04
0.324E+01 -.362E+02 0.154E+02 -.394E+01 0.335E+02 -.195E+02 0.712E+00 0.271E+01 0.397E+01 -.776E-05 -.582E-04 -.219E-04
-.126E+01 0.262E+02 -.356E+02 0.158E+01 -.263E+02 0.361E+02 -.314E+00 0.132E+00 -.553E+00 0.143E-04 -.108E-03 -.237E-04
-.876E+01 -.536E+02 -.417E+02 0.825E+01 0.513E+02 0.455E+02 0.511E+00 0.228E+01 -.382E+01 0.826E-05 -.541E-05 -.312E-04
0.953E+00 0.138E+03 -.617E+02 -.138E+01 -.139E+03 0.557E+02 0.434E+00 0.464E+00 0.689E+01 0.788E-04 -.223E-03 0.115E-04
-.929E+00 0.161E+03 0.167E+02 0.143E+01 -.160E+03 -.134E+02 -.120E+00 -.454E+00 -.350E+01 -.563E-04 0.131E-03 0.172E-03
0.312E+01 0.189E+03 0.567E+00 -.331E+01 -.189E+03 -.430E+00 0.290E-01 0.282E+00 0.105E+00 -.300E-04 -.320E-03 -.156E-03
-.490E+01 0.184E+03 0.941E+01 0.503E+01 -.184E+03 -.958E+01 -.820E-01 0.575E+00 -.253E+00 -.496E-05 -.258E-03 -.174E-04
0.124E+01 0.129E+03 -.271E+02 -.152E+01 -.129E+03 0.268E+02 0.125E+00 -.476E+00 0.816E+00 0.742E-07 -.199E-03 0.240E-05
0.339E+01 0.108E+03 -.118E+02 -.381E+01 -.108E+03 0.127E+02 0.298E+00 -.131E+00 -.802E+00 0.325E-04 -.225E-03 -.301E-04
0.569E+01 0.210E+02 0.190E+01 -.463E+01 -.214E+02 -.209E+01 -.106E+01 0.436E+00 0.207E+00 -.532E-05 -.830E-04 0.345E-04
0.689E+01 -.955E+02 0.590E+02 -.624E+01 0.934E+02 -.601E+02 -.667E+00 0.210E+01 0.113E+01 -.201E-04 -.112E-04 0.204E-04
0.333E+01 0.128E+02 0.440E+02 -.355E+01 -.133E+02 -.439E+02 0.217E+00 0.477E+00 -.100E+00 0.170E-04 -.128E-03 0.217E-04
0.245E+01 -.206E+03 0.820E+02 -.166E+01 0.205E+03 -.805E+02 -.808E+00 0.343E+00 -.150E+01 0.100E-04 -.100E-03 0.554E-05
-.138E+01 0.183E+03 -.157E+02 0.107E+01 -.183E+03 0.112E+02 0.381E+00 -.122E+01 0.462E+01 -.369E-04 0.111E-03 -.192E-03
-.242E+02 0.177E+03 -.178E+02 0.216E+02 -.174E+03 0.193E+02 0.319E+01 -.165E+01 -.134E+01 -.118E-03 -.444E-04 -.859E-05
0.273E+02 0.184E+03 0.210E+02 -.256E+02 -.184E+03 -.196E+02 -.164E+01 -.306E+00 -.176E+01 -.785E-05 -.353E-03 0.107E-03
0.282E+02 0.135E+03 0.208E+01 -.277E+02 -.135E+03 -.303E+01 -.886E+00 -.268E+00 0.125E+01 -.126E-04 -.302E-03 -.198E-04
0.736E+00 0.165E+03 0.438E+02 -.732E+00 -.166E+03 -.442E+02 -.237E+00 0.235E+01 -.144E+00 0.909E-05 -.285E-03 -.296E-05
0.404E+01 -.404E+03 -.360E+02 -.317E+01 0.404E+03 0.308E+02 -.871E+00 -.706E-01 0.516E+01 0.187E-06 0.113E-03 -.232E-05
-.118E+02 -.396E+03 0.224E+02 0.702E+01 0.395E+03 -.190E+02 0.483E+01 0.122E+01 -.334E+01 0.245E-05 0.213E-03 -.768E-04
0.125E+02 -.293E+03 0.324E+00 -.159E+02 0.286E+03 -.158E+02 0.346E+01 0.748E+01 0.155E+02 0.221E-04 0.382E-04 0.745E-04
-.335E+02 -.281E+03 -.500E+02 0.367E+02 0.273E+03 0.669E+02 -.316E+01 0.814E+01 -.169E+02 -.102E-04 0.113E-03 -.645E-04
0.664E+02 -.378E+03 0.696E+01 -.948E+02 0.401E+03 -.152E+02 0.284E+02 -.222E+02 0.830E+01 -.328E-04 0.347E-04 -.438E-04
0.648E+02 -.462E+03 -.108E+02 -.909E+02 0.483E+03 0.209E+02 0.262E+02 -.219E+02 -.102E+02 -.677E-04 0.158E-03 0.227E-04
-.129E+01 -.502E+03 0.184E+02 0.207E+02 0.529E+03 -.342E+02 -.194E+02 -.268E+02 0.158E+02 0.659E-04 0.903E-04 -.893E-05
-.454E+02 -.396E+03 0.338E+02 0.543E+02 0.385E+03 -.629E+02 -.888E+01 0.111E+02 0.292E+02 0.246E-04 0.431E-04 -.117E-04
0.207E+02 -.440E+03 0.220E+02 -.471E+02 0.461E+03 -.254E+02 0.264E+02 -.216E+02 0.339E+01 -.922E-04 0.793E-04 -.130E-04
0.266E+01 0.327E+02 0.429E+02 -.566E+01 -.496E+02 -.627E+02 0.306E+01 0.169E+02 0.198E+02 0.340E-04 -.159E-03 -.141E-05
-.359E+02 0.579E+03 -.110E+03 0.642E+02 -.590E+03 0.132E+03 -.285E+02 0.106E+02 -.211E+02 -.477E-03 0.388E-03 0.302E-03
0.637E+02 0.580E+03 0.124E+03 -.998E+02 -.589E+03 -.131E+03 0.364E+02 0.838E+01 0.649E+01 0.247E-03 0.442E-03 -.380E-03
0.108E+02 0.563E+03 0.326E+02 0.173E+02 -.569E+03 -.462E+02 -.277E+02 0.577E+01 0.131E+02 -.194E-03 0.668E-03 0.202E-03
-.341E+02 0.584E+03 -.112E+03 0.673E+02 -.594E+03 0.118E+03 -.338E+02 0.102E+02 -.615E+01 0.495E-03 0.286E-03 0.231E-03
-.571E+02 0.581E+03 0.145E+03 0.878E+02 -.591E+03 -.165E+03 -.309E+02 0.104E+02 0.201E+02 -.348E-03 0.437E-03 -.121E-04
-.431E+02 0.591E+03 -.898E+02 0.748E+02 -.604E+03 0.112E+03 -.308E+02 0.137E+02 -.207E+02 -.537E-03 0.106E-02 -.160E-03
0.121E+01 0.564E+03 0.177E+02 -.324E+02 -.570E+03 -.229E+02 0.304E+02 0.623E+01 0.487E+01 0.225E-03 0.543E-03 -.197E-03
0.381E+02 -.414E+03 0.286E+02 -.371E+02 0.413E+03 -.278E+02 -.109E+01 0.105E+01 -.865E+00 0.113E-04 0.206E-03 -.744E-04
-.664E+00 -.261E+03 0.140E+02 0.818E+00 0.261E+03 -.141E+02 -.145E+00 0.131E+00 0.101E+00 0.101E-04 -.326E-03 -.142E-03
0.524E+02 -.658E+02 0.124E+02 -.578E+02 0.661E+02 -.133E+02 0.540E+01 -.333E+00 0.884E+00 -.220E-04 -.101E-03 -.296E-04
0.462E+02 -.903E+02 0.397E+02 -.504E+02 0.889E+02 -.428E+02 0.422E+01 0.138E+01 0.309E+01 -.196E-04 0.607E-04 -.393E-04
-.221E+02 -.862E+02 0.115E+02 0.244E+02 0.911E+02 -.125E+02 -.229E+01 -.489E+01 0.969E+00 0.116E-04 -.174E-03 -.164E-04
0.893E+01 -.151E+03 0.279E+01 -.881E+01 0.156E+03 -.269E+01 -.124E+00 -.543E+01 -.904E-01 -.823E-05 0.109E-03 -.366E-04
-.222E+02 -.479E+02 0.389E+02 0.244E+02 0.442E+02 -.423E+02 -.220E+01 0.376E+01 0.340E+01 0.166E-04 -.230E-04 -.293E-04
-.992E+01 -.607E+02 -.488E+02 0.109E+02 0.592E+02 0.540E+02 -.993E+00 0.145E+01 -.520E+01 0.793E-05 -.647E-04 -.537E-04
-.305E+02 -.578E+02 -.458E+02 0.356E+02 0.583E+02 0.516E+02 -.514E+01 -.581E+00 -.587E+01 -.232E-04 0.103E-05 -.288E-04
-.305E+02 -.865E+02 0.499E+02 0.351E+02 0.875E+02 -.559E+02 -.459E+01 -.109E+01 0.607E+01 -.407E-04 0.197E-04 0.439E-04
0.302E+02 -.866E+02 -.547E+02 -.341E+02 0.871E+02 0.616E+02 0.388E+01 -.503E+00 -.684E+01 0.272E-04 0.256E-04 -.317E-04
0.170E+01 -.151E+03 -.254E+02 -.331E+01 0.158E+03 0.287E+02 0.162E+01 -.696E+01 -.334E+01 0.183E-04 0.751E-05 -.216E-04
-.495E+02 -.745E+02 -.287E+02 0.554E+02 0.749E+02 0.332E+02 -.596E+01 -.445E+00 -.449E+01 -.340E-04 0.133E-04 -.197E-04
-.640E+01 0.271E+01 -.703E+02 0.694E+01 -.261E+01 0.770E+02 -.567E+00 -.708E-01 -.672E+01 0.232E-05 -.325E-04 -.238E-04
0.530E+02 0.143E+03 0.149E+02 -.587E+02 -.147E+03 -.180E+02 0.602E+01 0.408E+01 0.310E+01 -.197E-03 -.873E-06 -.309E-04
-.556E+02 0.146E+03 0.192E+02 0.619E+02 -.150E+03 -.197E+02 -.656E+01 0.455E+01 -.664E-01 0.474E-04 0.120E-03 -.107E-04
0.613E+02 0.145E+03 -.223E+02 -.679E+02 -.150E+03 0.241E+02 0.637E+01 0.518E+01 -.188E+01 -.254E-03 -.165E-06 0.625E-04
0.633E+02 0.135E+03 -.157E+02 -.698E+02 -.138E+03 0.158E+02 0.697E+01 0.328E+01 0.345E+00 0.123E-03 0.129E-03 0.127E-04
0.512E+02 0.143E+03 -.366E+01 -.573E+02 -.147E+03 0.624E+01 0.626E+01 0.405E+01 -.263E+01 -.229E-03 0.153E-05 0.122E-03
0.546E+02 0.138E+03 0.262E+02 -.623E+02 -.143E+03 -.312E+02 0.668E+01 0.384E+01 0.440E+01 -.110E-03 0.132E-03 -.725E-04
-.609E+02 0.149E+03 -.344E+01 0.685E+02 -.155E+03 0.317E+01 -.684E+01 0.587E+01 0.266E-01 0.321E-04 0.129E-03 -.243E-04
-.118E+03 -.716E+03 -.143E+03 0.120E+03 0.717E+03 0.145E+03 -.220E+01 -.632E+00 -.187E+01 -.627E-04 0.326E-03 0.722E-04
-.108E+00 -.746E+03 0.172E+03 -.286E+00 0.747E+03 -.175E+03 0.391E+00 -.118E+01 0.269E+01 -.640E-06 0.524E-03 -.655E-05
0.121E+03 -.758E+03 -.115E+03 -.124E+03 0.759E+03 0.116E+03 0.237E+01 -.124E+01 -.121E+01 0.532E-04 0.385E-03 0.842E-04
-.129E+03 -.717E+03 -.418E+02 0.131E+03 0.718E+03 0.431E+02 -.246E+01 -.105E+01 -.134E+01 -.350E-04 0.425E-03 -.230E-03
-----------------------------------------------------------------------------------------------
0.144E+02 -.367E+02 -.425E+02 -.114E-12 -.136E-11 0.178E-12 -.144E+02 0.368E+02 0.425E+02 -.138E-02 0.160E-02 -.634E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11373 11.78066 0.68837 0.004418 0.010852 -0.006106
0.02302 13.69200 4.78103 -0.004056 0.002751 -0.008833
1.90987 11.76398 2.16397 0.009682 0.030918 0.006063
1.90881 13.78726 3.41554 -0.004933 -0.033536 -0.014077
0.00000 6.00516 4.68704 -0.151944 -0.139850 0.273931
1.91578 6.00516 3.44091 -0.286050 0.308412 0.010322
0.00000 7.85188 0.68394 0.097994 -0.268167 -0.690335
1.91578 7.85188 2.02538 -0.093717 0.243442 -0.436692
0.00000 9.78944 4.73287 0.190072 -0.342273 -0.004769
1.91578 9.78944 3.39507 0.083267 -0.323494 0.163641
0.05173 11.72072 6.04969 -0.013371 0.012041 0.007477
0.02141 13.82510 10.19667 0.010933 -0.013117 -0.026706
1.94510 11.79592 7.47342 -0.010264 0.003947 -0.008651
1.88882 13.81411 8.82067 -0.002126 -0.058798 -0.031433
1.91578 6.00516 8.85954 -0.765105 0.839986 0.475803
0.00000 7.85188 6.10257 -0.085497 0.227507 -0.073809
1.91578 7.85188 7.44401 0.019559 -0.113147 -0.619725
0.00000 9.78944 10.15150 0.437481 -0.329418 0.591141
1.91578 9.78944 8.81370 0.118839 0.097547 -0.207840
3.73479 11.72170 0.72782 0.007575 0.007970 0.011226
3.87289 13.77868 4.68980 0.005106 -0.013770 -0.065755
5.77427 11.72025 2.05405 0.000805 0.018963 -0.000919
5.80568 13.66097 3.37854 0.003462 -0.018307 -0.014511
3.83155 6.00516 4.68704 0.007929 0.045510 0.835650
5.74733 6.00516 3.44091 0.380230 0.366448 -0.174950
3.83155 7.85188 0.68394 -0.161186 0.089366 0.241561
5.74733 7.85188 2.02538 0.042150 0.199518 -0.420439
3.83155 9.78944 4.73287 -0.156772 -0.377631 0.471722
5.74733 9.78944 3.39507 -0.126349 -0.030076 0.077236
3.78797 11.78720 5.97484 0.003585 0.000071 0.022537
3.73428 13.76364 10.25800 -0.017886 -0.038650 -0.013218
5.72418 11.66933 7.24351 -0.005240 -0.013083 -0.000596
5.71193 13.28305 9.03442 -0.012467 -0.005502 -0.030499
3.83155 6.00516 10.10567 0.078175 -0.973600 0.163365
5.74733 6.00516 8.85954 0.588851 1.153925 0.132016
5.74733 7.85188 7.44401 0.024257 -0.426108 -0.376360
3.83155 9.78944 10.15150 -0.374033 -0.407119 0.293715
5.74733 9.78944 8.81370 -0.233344 0.455798 -0.609672
2.08025 16.86746 7.94603 -0.004593 -0.006140 0.025732
3.94796 16.85774 5.43508 0.025818 -0.069288 -0.010439
1.83956 15.23546 7.86512 0.011159 -0.000568 -0.008711
3.99959 15.23477 5.54167 0.005810 0.097836 0.017943
7.52210 15.00319 5.80892 0.008954 0.008198 0.012189
1.71529 15.15056 2.48861 0.024665 0.005788 -0.014918
0.04019 15.26982 0.16307 -0.002808 0.037517 0.019512
5.83096 15.01544 2.29775 -0.012908 0.039501 0.015643
3.70095 15.03680 0.51635 0.017583 0.015474 0.017027
5.70804 11.73379 9.80676 0.057751 0.007410 -0.011868
-0.04670 4.39978 5.19535 -0.185431 -0.096092 0.763231
1.81391 4.37938 3.03340 0.259683 -0.485361 -0.659948
1.68522 4.36427 8.63181 0.339131 -0.083933 -0.428448
3.86295 4.28098 4.84971 -0.524056 -0.357975 0.381090
5.79257 4.39174 2.96341 -0.153182 -0.258133 -0.462503
3.85569 4.31810 10.37785 0.929705 1.002498 1.645618
5.96926 4.43181 8.53286 -0.731804 -0.005192 -0.360188
2.39898 17.50127 6.22551 -0.013195 0.019325 -0.007312
3.97706 21.21083 5.06154 0.008899 0.003793 0.001363
2.89559 21.27518 4.88765 -0.007126 0.003425 0.001355
1.54044 17.20524 5.59607 0.004148 0.000530 0.000654
4.43416 22.18912 4.86860 -0.002511 0.008120 0.001063
2.43280 18.60213 6.25112 -0.007091 -0.007353 0.010917
4.41340 20.46444 4.38654 -0.004232 0.011010 0.004560
4.17017 20.91943 6.10174 -0.000295 0.004159 -0.003322
0.51936 15.05389 6.53675 -0.013746 -0.006344 -0.011206
2.32429 15.26465 1.71578 -0.015010 -0.021181 0.024636
7.20531 15.30582 1.01188 0.002879 -0.007107 -0.005421
5.62378 15.87271 2.73633 0.013867 -0.061217 -0.017204
4.50209 15.07152 1.10536 -0.002238 -0.009666 -0.005513
5.79630 11.75841 10.80345 -0.021612 0.030714 0.012405
6.85454 3.91506 4.80259 0.373208 0.199304 0.036107
2.63573 3.84627 3.05208 -0.264262 0.327611 -0.532251
0.93584 3.79814 8.84873 -0.201129 0.176717 -0.001408
2.95727 3.87885 4.79502 0.499844 0.278360 0.517814
5.00016 3.91019 3.29234 0.190273 0.132317 -0.048519
3.12756 3.92947 9.90265 -1.016152 -0.666451 -0.600592
6.70611 3.84031 8.53500 0.806257 -0.476774 -0.239810
3.64597 17.31663 9.18390 -0.007699 -0.000061 -0.007389
4.01467 17.44518 3.43437 -0.003366 0.019928 0.001896
0.42671 17.79089 8.72709 0.015637 -0.011648 -0.011177
5.61387 17.69683 6.26171 -0.010853 0.011621 -0.004120
-----------------------------------------------------------------------------------
total drift: 0.029117 0.076305 0.009524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.3318430055 eV
energy without entropy= -423.3129787591 energy(sigma->0) = -423.32555492
d Force = 0.4656436E+00[ 0.281E+00, 0.651E+00] d Energy = 0.4655377E+00 0.106E-03
d Force = 0.1023450E+03[ 0.102E+03, 0.103E+03] d Ewald = 0.1023882E+03-0.432E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.465538 1 .order -0.465644 -0.650744 -0.280544
(g-gl).g = 0.152E+01 g.g = 0.125E+01 gl.gl = 0.337E+01
g(Force) = 0.125E+01 g(Stress)= 0.000E+00 ortho = 0.110E-01
gamma = 0.45204
trial = 0.51927
opt step = 0.91278 (harmonic = 0.91278) maximal distance =0.14451339
next E = -423.438249 (d E = -0.57194)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1121527E+00 (-0.8663838E+01)
number of electron 304.9999962 magnetization
augmentation part -2.5749324 magnetization
free energy = -0.423219681086E+03 energy without entropy= -0.423199854213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2338526E+00 (-0.2757047E+00)
number of electron 304.9999963 magnetization
augmentation part -2.5955841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
0.8422
free energy = -0.423453533661E+03 energy without entropy= -0.423431519482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1138336E-01 (-0.5396084E-02)
number of electron 304.9999963 magnetization
augmentation part -2.5865681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
1.2352 1.2352
free energy = -0.423442150299E+03 energy without entropy= -0.423422008775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5267610E-02 (-0.3945711E-02)
number of electron 304.9999963 magnetization
augmentation part -2.6047141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
1.8778 1.0036 0.7331
free energy = -0.423436882689E+03 energy without entropy= -0.423414737393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1035341E-02 (-0.1565387E-02)
number of electron 304.9999963 magnetization
augmentation part -2.6116311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
2.1121 0.9219 0.7269 0.7269
free energy = -0.423437918029E+03 energy without entropy= -0.423418136414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5246442E-03 (-0.1925133E-03)
number of electron 304.9999963 magnetization
augmentation part -2.6078920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.1847 0.9185 0.9185 0.8971 0.5906
free energy = -0.423437393385E+03 energy without entropy= -0.423415936475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1712361E-03 (-0.2038788E-03)
number of electron 304.9999963 magnetization
augmentation part -2.6035235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
2.2650 1.1875 1.1875 0.9301 0.9301 0.4900
free energy = -0.423437222149E+03 energy without entropy= -0.423416869727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7844357E-04 (-0.3604808E-04)
number of electron 304.9999963 magnetization
augmentation part -2.6015369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.3509 0.9789 0.9789 1.3664 1.2544 0.8166 0.5002
free energy = -0.423437300593E+03 energy without entropy= -0.423416847223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8645845E-04 (-0.1199027E-04)
number of electron 304.9999963 magnetization
augmentation part -2.6012393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.3903 1.4788 1.0183 1.0183 1.1276 0.8261 0.8261 0.5108
free energy = -0.423437387051E+03 energy without entropy= -0.423416715102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6107712E-04 (-0.5306413E-05)
number of electron 304.9999963 magnetization
augmentation part -2.6021575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.5207 1.9899 1.1083 1.1083 0.9321 0.9321 0.9786 0.8243 0.5102
free energy = -0.423437448128E+03 energy without entropy= -0.423416878725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.8688401E-04 (-0.3633976E-05)
number of electron 304.9999963 magnetization
augmentation part -2.6019584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.6138 2.1045 1.0417 1.0417 1.0942 1.0942 0.8443 0.8443 0.8204 0.5101
free energy = -0.423437535012E+03 energy without entropy= -0.423416935325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7139754E-04 (-0.6470335E-06)
number of electron 304.9999963 magnetization
augmentation part -2.6020808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
2.8980 2.4664 1.6667 1.0111 1.0111 0.9308 0.9308 1.1029 0.5108 0.8934
0.7477
free energy = -0.423437606410E+03 energy without entropy= -0.423417049169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8142541E-04 (-0.2504581E-05)
number of electron 304.9999963 magnetization
augmentation part -2.6023627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
3.4467 2.4410 1.0224 1.0224 1.3186 1.3186 0.9656 0.9656 0.5110 0.8304
0.8081 0.8081
free energy = -0.423437687835E+03 energy without entropy= -0.423417109087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2636349E-04 (-0.9395151E-06)
number of electron 304.9999963 magnetization
augmentation part -2.6023920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
3.7666 2.4639 1.6170 0.9462 0.9462 1.1438 1.1438 1.1262 0.9093 0.9093
0.8978 0.5110 0.7156
free energy = -0.423437714199E+03 energy without entropy= -0.423417140811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1757316E-04 (-0.2812589E-06)
number of electron 304.9999963 magnetization
augmentation part -2.6023027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
4.4721 2.5476 1.7939 1.2183 1.2183 1.0257 1.0257 0.8674 0.8674 0.5110
1.0444 0.9560 0.9560 0.7460
free energy = -0.423437731772E+03 energy without entropy= -0.423417159849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1879674E-04 (-0.3596296E-06)
number of electron 304.9999963 magnetization
augmentation part -2.6022018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
4.9382 2.6374 1.7792 1.2583 1.2583 1.0236 1.0236 1.2379 1.2379 0.8895
0.8895 1.0324 0.5110 0.7680 0.7680
free energy = -0.423437750569E+03 energy without entropy= -0.423417172598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1136170E-04 (-0.1972209E-06)
number of electron 304.9999963 magnetization
augmentation part -2.6021766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
5.6917 2.7250 2.0798 1.2842 1.2842 1.0349 1.0349 1.3581 1.3581 0.8832
0.8832 0.5110 0.9038 0.7777 0.7777 0.7404
free energy = -0.423437761930E+03 energy without entropy= -0.423417184948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6931143E-05 (-0.7840809E-07)
number of electron 304.9999963 magnetization
augmentation part -2.6021766 magnetization
free energy = -0.423437768861E+03 energy without entropy= -0.423417192956E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7034 2 -88.8687 3 -88.5002 4 -88.8164 5 -88.6780
6 -88.9305 7 -88.5489 8 -88.5825 9 -88.6238 10 -88.5958
11 -88.5645 12 -88.8831 13 -88.8567 14 -89.2897 15 -89.6055
16 -88.5826 17 -88.9419 18 -88.6883 19 -88.8084 20 -88.7378
21 -89.1417 22 -88.7784 23 -89.1721 24 -89.2856 25 -88.9033
26 -88.5675 27 -88.6246 28 -88.4729 29 -88.7086 30 -88.5989
31 -89.0962 32 -88.6314 33 -88.9054 34 -88.8953 35 -89.4112
36 -88.7498 37 -88.6710 38 -88.8036 39 -90.5566 40 -90.5451
41 -76.5459 42 -76.2889 43 -75.7062 44 -75.4733 45 -75.5497
46 -76.6236 47 -76.0017 48 -76.5404 49 -75.4754 50 -75.9895
51 -76.8011 52 -76.3465 53 -75.8024 54 -75.3062 55 -76.3572
56 -54.1207 57 -53.1536 58 -36.7144 59 -37.9246 60 -36.6923
61 -37.9502 62 -36.6504 63 -36.6945 64 -39.6651 65 -39.1046
66 -39.3453 67 -40.4346 68 -39.6055 69 -40.3901 70 -39.2746
71 -40.1798 72 -41.0276 73 -40.0854 74 -39.5244 75 -39.7293
76 -41.2631 77 -96.0280 78 -96.2669 79 -95.9431 80 -95.9755
E-fermi : 0.5593 XC(G=0): -5.7200 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0728 2.00000
2 -20.9764 2.00000
3 -20.8970 2.00000
4 -20.6994 2.00000
5 -20.6623 2.00000
6 -20.5497 2.00000
7 -20.3123 2.00000
8 -20.2594 2.00000
9 -20.1038 2.00000
10 -19.9682 2.00000
11 -19.9262 2.00000
12 -19.8856 2.00000
13 -19.6762 2.00000
14 -19.6721 2.00000
15 -19.5503 2.00000
16 -16.4147 2.00000
17 -16.2464 2.00000
18 -15.7380 2.00000
19 -15.6416 2.00000
20 -13.1427 2.00000
21 -12.0835 2.00000
22 -11.0958 2.00000
23 -10.7274 2.00000
24 -10.6013 2.00000
25 -10.3388 2.00000
26 -10.1828 2.00000
27 -10.0870 2.00000
28 -9.8489 2.00000
29 -9.7599 2.00000
30 -9.6811 2.00000
31 -9.4989 2.00000
32 -9.3914 2.00000
33 -9.2654 2.00000
34 -9.1857 2.00000
35 -9.1369 2.00000
36 -9.0418 2.00000
37 -8.9977 2.00000
38 -8.7901 2.00000
39 -8.6923 2.00000
40 -8.6314 2.00000
41 -8.4232 2.00000
42 -8.3751 2.00000
43 -8.3466 2.00000
44 -8.2278 2.00000
45 -8.0676 2.00000
46 -7.8105 2.00000
47 -7.7469 2.00000
48 -7.5958 2.00000
49 -7.4673 2.00000
50 -7.4118 2.00000
51 -7.3070 2.00000
52 -7.2196 2.00000
53 -7.1439 2.00000
54 -6.9958 2.00000
55 -6.7301 2.00000
56 -6.6386 2.00000
57 -6.5539 2.00000
58 -6.4918 2.00000
59 -6.4708 2.00000
60 -6.4505 2.00000
61 -6.3078 2.00000
62 -6.2293 2.00000
63 -6.0804 2.00000
64 -5.9243 2.00000
65 -5.8732 2.00000
66 -5.7558 2.00000
67 -5.7101 2.00000
68 -5.6505 2.00000
69 -5.5947 2.00000
70 -5.4535 2.00000
71 -5.4284 2.00000
72 -5.2737 2.00000
73 -5.1902 2.00000
74 -5.1649 2.00000
75 -5.1309 2.00000
76 -5.0776 2.00000
77 -4.9247 2.00000
78 -4.8098 2.00000
79 -4.7271 2.00000
80 -4.6260 2.00000
81 -4.5513 2.00000
82 -4.5204 2.00000
83 -4.5117 2.00000
84 -4.4793 2.00000
85 -4.4228 2.00000
86 -4.3970 2.00000
87 -4.3736 2.00000
88 -4.2742 2.00000
89 -4.2100 2.00000
90 -4.1916 2.00000
91 -4.1410 2.00000
92 -4.1044 2.00000
93 -4.0647 2.00000
94 -3.9657 2.00000
95 -3.8563 2.00000
96 -3.8233 2.00000
97 -3.7751 2.00000
98 -3.7183 2.00000
99 -3.6255 2.00000
100 -3.6073 2.00000
101 -3.5645 2.00000
102 -3.5319 2.00000
103 -3.4956 2.00000
104 -3.4590 2.00000
105 -3.4277 2.00000
106 -3.3639 2.00000
107 -3.3504 2.00000
108 -3.1883 2.00000
109 -3.1478 2.00000
110 -3.0971 2.00000
111 -3.0549 2.00000
112 -2.9924 2.00000
113 -2.9575 2.00000
114 -2.9492 2.00000
115 -2.8673 2.00000
116 -2.8209 2.00000
117 -2.7391 2.00000
118 -2.7260 2.00000
119 -2.7176 2.00000
120 -2.6990 2.00000
121 -2.6349 2.00000
122 -2.5915 2.00000
123 -2.4942 2.00000
124 -2.4660 2.00000
125 -2.3327 2.00000
126 -2.2826 2.00000
127 -2.2593 2.00000
128 -2.1866 2.00000
129 -1.9111 2.00000
130 -1.7795 2.00000
131 -1.7553 2.00000
132 -1.6687 2.00000
133 -1.6153 2.00000
134 -1.4763 2.00000
135 -1.3646 2.00000
136 -1.3501 2.00000
137 -1.2419 2.00000
138 -1.1806 2.00000
139 -1.1366 2.00000
140 -1.0719 2.00000
141 -0.9768 2.00000
142 -0.9639 2.00000
143 -0.8459 2.00000
144 -0.7867 2.00000
145 -0.7279 2.00000
146 -0.5349 2.00000
147 -0.4642 2.00000
148 -0.2720 2.00000
149 -0.1994 2.00000
150 -0.0962 2.00004
151 0.2563 2.05397
152 0.4175 1.92572
153 0.6805 0.15428
154 0.9878 -0.00982
155 1.1567 -0.00020
156 1.4676 -0.00000
157 1.6077 -0.00000
158 1.7790 -0.00000
159 1.8124 -0.00000
160 1.9425 -0.00000
161 1.9847 -0.00000
162 2.0110 -0.00000
163 2.0840 -0.00000
164 2.1339 -0.00000
165 2.3050 -0.00000
166 2.3749 -0.00000
167 2.5389 -0.00000
168 2.6086 -0.00000
169 2.6776 -0.00000
170 2.7103 -0.00000
171 2.7787 -0.00000
172 2.9396 -0.00000
173 3.0621 -0.00000
174 3.1269 -0.00000
175 3.2152 -0.00000
176 3.2525 -0.00000
177 3.3785 -0.00000
178 3.4563 -0.00000
179 3.5717 -0.00000
180 3.5783 -0.00000
181 3.6535 -0.00000
182 3.6914 -0.00000
183 3.7138 -0.00000
184 3.7777 -0.00000
185 3.8365 -0.00000
186 3.9413 -0.00000
187 4.0449 -0.00000
188 4.0595 -0.00000
189 4.0873 -0.00000
190 4.1471 -0.00000
191 4.1955 -0.00000
192 4.3068 -0.00000
193 4.3107 -0.00000
194 4.3686 -0.00000
195 4.4539 -0.00000
196 4.5176 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0724 2.00000
2 -20.9653 2.00000
3 -20.8918 2.00000
4 -20.7138 2.00000
5 -20.6511 2.00000
6 -20.5485 2.00000
7 -20.3152 2.00000
8 -20.2731 2.00000
9 -20.1502 2.00000
10 -19.9669 2.00000
11 -19.8867 2.00000
12 -19.8726 2.00000
13 -19.6744 2.00000
14 -19.6715 2.00000
15 -19.5537 2.00000
16 -16.3979 2.00000
17 -16.2535 2.00000
18 -15.7741 2.00000
19 -15.6181 2.00000
20 -13.1434 2.00000
21 -12.0834 2.00000
22 -10.6955 2.00000
23 -10.6658 2.00000
24 -10.5324 2.00000
25 -10.2938 2.00000
26 -10.2201 2.00000
27 -10.1115 2.00000
28 -9.9847 2.00000
29 -9.9199 2.00000
30 -9.7118 2.00000
31 -9.7043 2.00000
32 -9.5440 2.00000
33 -9.4638 2.00000
34 -9.2941 2.00000
35 -9.2203 2.00000
36 -9.1439 2.00000
37 -9.0716 2.00000
38 -8.9857 2.00000
39 -8.8163 2.00000
40 -8.5898 2.00000
41 -8.4719 2.00000
42 -8.3703 2.00000
43 -8.2161 2.00000
44 -8.1731 2.00000
45 -8.0347 2.00000
46 -7.8478 2.00000
47 -7.8005 2.00000
48 -7.6036 2.00000
49 -7.4672 2.00000
50 -7.4018 2.00000
51 -7.2571 2.00000
52 -7.1486 2.00000
53 -7.0820 2.00000
54 -6.8118 2.00000
55 -6.8077 2.00000
56 -6.7443 2.00000
57 -6.5079 2.00000
58 -6.4126 2.00000
59 -6.2910 2.00000
60 -6.1655 2.00000
61 -6.0901 2.00000
62 -5.9947 2.00000
63 -5.9055 2.00000
64 -5.7842 2.00000
65 -5.7251 2.00000
66 -5.6105 2.00000
67 -5.5749 2.00000
68 -5.5049 2.00000
69 -5.4733 2.00000
70 -5.4185 2.00000
71 -5.1964 2.00000
72 -5.1503 2.00000
73 -5.0998 2.00000
74 -4.9518 2.00000
75 -4.9079 2.00000
76 -4.8519 2.00000
77 -4.7777 2.00000
78 -4.6921 2.00000
79 -4.6045 2.00000
80 -4.5912 2.00000
81 -4.5825 2.00000
82 -4.5242 2.00000
83 -4.5061 2.00000
84 -4.4796 2.00000
85 -4.4474 2.00000
86 -4.4117 2.00000
87 -4.3386 2.00000
88 -4.3016 2.00000
89 -4.2682 2.00000
90 -4.1790 2.00000
91 -4.1369 2.00000
92 -4.0947 2.00000
93 -4.0686 2.00000
94 -3.9494 2.00000
95 -3.9350 2.00000
96 -3.9170 2.00000
97 -3.8203 2.00000
98 -3.7511 2.00000
99 -3.7206 2.00000
100 -3.6335 2.00000
101 -3.6083 2.00000
102 -3.5654 2.00000
103 -3.5217 2.00000
104 -3.4557 2.00000
105 -3.4032 2.00000
106 -3.3721 2.00000
107 -3.3056 2.00000
108 -3.2470 2.00000
109 -3.2410 2.00000
110 -3.1736 2.00000
111 -3.1293 2.00000
112 -3.0987 2.00000
113 -3.0599 2.00000
114 -2.9864 2.00000
115 -2.9133 2.00000
116 -2.8756 2.00000
117 -2.8530 2.00000
118 -2.6993 2.00000
119 -2.6724 2.00000
120 -2.6354 2.00000
121 -2.6011 2.00000
122 -2.5798 2.00000
123 -2.5275 2.00000
124 -2.4912 2.00000
125 -2.4353 2.00000
126 -2.4005 2.00000
127 -2.3735 2.00000
128 -2.3072 2.00000
129 -2.2237 2.00000
130 -2.1674 2.00000
131 -2.0897 2.00000
132 -1.9287 2.00000
133 -1.8694 2.00000
134 -1.8514 2.00000
135 -1.7478 2.00000
136 -1.5974 2.00000
137 -1.5465 2.00000
138 -1.4694 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24666.24452-29148.96834 23993.01295 131.95494 128.61015 39.59446
Hartree 28480.35203-24686.92406 27902.38380 58.76104 18.81693 -15.78880
E(xc) -1155.52247 -1153.53983 -1155.15643 0.28615 0.49034 0.54462
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Kinetic 3939.37611 3806.94597 3955.64894 -24.02433 -29.31880 -22.39790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.5381988 -19.3836544 9.4147620 -2.0368722 -1.9217636 0.1160347
in kB 11.8363347 -14.7656382 7.1717627 -1.5516020 -1.4639172 0.0883903
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.121E+03 -.758E+03 -.115E+03 -.124E+03 0.759E+03 0.116E+03 0.237E+01 -.125E+01 -.122E+01 0.264E-04 0.240E-03 0.755E-04
-.129E+03 -.716E+03 -.417E+02 0.131E+03 0.717E+03 0.431E+02 -.246E+01 -.106E+01 -.134E+01 -.283E-05 0.286E-03 -.175E-03
-----------------------------------------------------------------------------------------------
0.117E+02 -.329E+02 -.412E+02 0.000E+00 0.227E-12 0.334E-12 -.116E+02 0.329E+02 0.413E+02 -.776E-03 -.116E-03 -.367E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11393 11.78125 0.68725 0.002908 0.003756 0.012748
0.02222 13.69196 4.78143 0.014907 0.006205 -0.023786
1.90989 11.76500 2.16438 0.016098 0.009717 -0.008787
1.90954 13.78585 3.41387 -0.026288 -0.016803 0.024368
0.00000 6.00516 4.68704 -0.106766 -0.534848 0.540394
1.91578 6.00516 3.44091 -0.318477 -0.023577 -0.142153
0.00000 7.85188 0.68394 0.098176 -0.256827 -0.682851
1.91578 7.85188 2.02538 -0.098058 0.244372 -0.418222
0.00000 9.78944 4.73287 0.189005 -0.337556 0.006075
1.91578 9.78944 3.39507 0.076921 -0.319595 0.150674
0.05113 11.72106 6.04926 -0.018200 0.010855 0.010173
0.02094 13.82585 10.19769 0.022422 -0.034055 -0.077234
1.94496 11.79637 7.47269 -0.008730 -0.015457 -0.015412
1.88867 13.81220 8.81779 -0.001847 -0.051902 0.029243
1.91578 6.00516 8.85954 -0.782018 0.624086 0.432363
0.00000 7.85188 6.10257 -0.078967 0.227498 -0.102956
1.91578 7.85188 7.44401 0.028372 -0.099915 -0.596477
0.00000 9.78944 10.15150 0.440857 -0.332745 0.588143
1.91578 9.78944 8.81370 0.119185 0.103591 -0.217645
3.73493 11.72170 0.72744 0.007002 0.006447 0.019883
3.87295 13.77998 4.68884 0.009632 -0.054913 -0.077438
5.77456 11.72081 2.05417 -0.001689 0.006494 -0.007581
5.80580 13.65972 3.37759 0.005112 0.000476 0.000743
3.83155 6.00516 4.68704 0.031823 -0.043037 0.846225
5.74733 6.00516 3.44091 0.427292 0.039079 -0.348866
3.83155 7.85188 0.68394 -0.153819 0.098137 0.208696
5.74733 7.85188 2.02538 0.058261 0.203614 -0.395194
3.83155 9.78944 4.73287 -0.156429 -0.377208 0.457232
5.74733 9.78944 3.39507 -0.118170 -0.029140 0.064866
3.78918 11.78649 5.97468 -0.022744 0.015246 0.016215
3.73455 13.76322 10.25930 -0.033515 -0.052765 -0.059831
5.72284 11.66857 7.24326 0.021498 -0.015886 0.002738
5.71144 13.28343 9.03171 -0.010121 -0.020293 0.016733
3.83155 6.00516 10.10567 0.123428 -1.510721 0.414494
5.74733 6.00516 8.85954 0.748742 0.223507 -0.050525
5.74733 7.85188 7.44401 0.014532 -0.427953 -0.369724
3.83155 9.78944 10.15150 -0.373626 -0.402225 0.302015
5.74733 9.78944 8.81370 -0.238076 0.459811 -0.607716
2.08038 16.86754 7.94554 -0.010731 -0.033084 0.049691
3.94773 16.85924 5.43509 0.045146 -0.143651 -0.018757
1.83992 15.23403 7.86552 0.013184 0.048019 -0.028120
3.99987 15.23305 5.54149 0.003328 0.204008 0.030107
7.52189 15.00359 5.80902 0.011453 0.004119 0.010920
1.71557 15.15021 2.48912 0.025876 0.010181 -0.024972
0.04026 15.27026 0.16304 0.002057 0.045415 0.020495
5.83095 15.01475 2.29797 -0.014807 0.056971 0.013193
3.70118 15.03660 0.51606 0.019610 0.025308 0.029170
5.70996 11.73335 9.80719 0.061645 0.031501 -0.033452
-0.04178 4.39260 5.25389 -0.859575 0.045327 -0.001015
1.80568 4.37536 2.99229 0.561441 -0.271010 -0.418242
1.68513 4.36168 8.60619 -0.385471 -0.490617 -0.143929
3.87181 4.28131 4.88076 -1.085676 -0.463375 0.224409
5.80409 4.38675 2.91835 -1.085574 -0.371612 0.230812
3.84694 4.29537 10.44015 0.766584 1.609350 1.340656
5.97925 4.40424 8.50907 -1.362816 1.151091 -0.160046
2.39895 17.50123 6.22564 -0.019465 0.030442 -0.014361
3.97692 21.21128 5.06155 0.017027 -0.002759 0.000755
2.89553 21.27515 4.88775 -0.010436 0.006554 0.000541
1.54047 17.20520 5.59605 0.004982 0.001582 0.000866
4.43424 22.18960 4.86858 -0.006537 0.002817 0.002661
2.43263 18.60250 6.25143 -0.007678 -0.018788 0.011066
4.41331 20.46461 4.38663 -0.005219 0.015562 0.005111
4.17017 20.91941 6.10174 -0.000975 0.008219 -0.005591
0.51937 15.05372 6.53680 -0.016203 -0.005904 -0.013158
2.32430 15.26392 1.71607 -0.015740 -0.015840 0.022767
7.20537 15.30530 1.01157 -0.003267 -0.000169 0.007572
5.62380 15.87245 2.73653 0.017029 -0.075478 -0.022821
4.50226 15.07114 1.10524 -0.003112 -0.006894 -0.004161
5.79565 11.75937 10.80406 -0.023543 0.032021 0.010003
6.85859 3.92360 4.79511 0.998257 0.460862 0.460590
2.63937 3.84960 3.02415 -0.491674 0.432067 -0.518176
0.91556 3.79487 8.84716 0.613152 0.757786 -0.216409
2.94947 3.88083 4.82121 1.024774 0.456546 0.507047
4.99549 3.91228 3.29889 1.032281 0.552767 -0.461664
3.14001 3.93928 9.90541 -0.902173 -0.698861 -0.604273
6.72143 3.83097 8.52453 1.197023 -0.714212 -0.207030
3.64599 17.31676 9.18398 -0.012592 -0.003515 -0.013396
4.01458 17.44606 3.43403 -0.003837 0.013159 0.011155
0.42679 17.79084 8.72704 0.020659 -0.017573 -0.015663
5.61397 17.69751 6.26176 -0.017038 0.006195 -0.005976
-----------------------------------------------------------------------------------
total drift: 0.036675 0.081201 0.013424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.4377688614 eV
energy without entropy= -423.4171929559 energy(sigma->0) = -423.43091023
d Force = 0.1058145E+00[-0.972E-03, 0.213E+00] d Energy = 0.1059259E+00-0.111E-03
d Force = 0.7689697E+02[ 0.765E+02, 0.773E+02] d Ewald = 0.7691662E+02-0.197E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1936189E+00 (-0.1204044E+02)
number of electron 304.9999883 magnetization
augmentation part -2.6113197 magnetization
free energy = -0.423244143026E+03 energy without entropy= -0.423219465797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3726032E+00 (-0.4416126E+00)
number of electron 304.9999883 magnetization
augmentation part -2.6211028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
0.7948
free energy = -0.423616746202E+03 energy without entropy= -0.423594905864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1785760E-01 (-0.1109800E-01)
number of electron 304.9999883 magnetization
augmentation part -2.6154419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
1.1247 1.1247
free energy = -0.423598888606E+03 energy without entropy= -0.423575922811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7613697E-02 (-0.5680624E-02)
number of electron 304.9999883 magnetization
augmentation part -2.6422653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.7411 0.9547 0.7943
free energy = -0.423591274909E+03 energy without entropy= -0.423570599546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1362767E-02 (-0.2206768E-02)
number of electron 304.9999883 magnetization
augmentation part -2.6483209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
2.0789 0.9317 0.8043 0.8043
free energy = -0.423592637676E+03 energy without entropy= -0.423568992434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6578538E-03 (-0.5613668E-03)
number of electron 304.9999883 magnetization
augmentation part -2.6435241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.2167 0.9483 0.9483 0.8819 0.5439
free energy = -0.423591979822E+03 energy without entropy= -0.423571398720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1938503E-03 (-0.2273740E-03)
number of electron 304.9999883 magnetization
augmentation part -2.6411141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.3287 1.1519 1.1519 0.8755 0.8755 0.5119
free energy = -0.423591785971E+03 energy without entropy= -0.423569290648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8556709E-04 (-0.1131844E-03)
number of electron 304.9999883 magnetization
augmentation part -2.6374374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
2.3599 1.1057 1.1057 1.0289 1.0289 0.7373 0.4738
free energy = -0.423591871539E+03 energy without entropy= -0.423569556922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1810057E-04 (-0.2099179E-04)
number of electron 304.9999883 magnetization
augmentation part -2.6377428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
2.3842 1.2562 1.2562 0.9650 0.9650 0.8258 0.8258 0.5156
free energy = -0.423591889639E+03 energy without entropy= -0.423569816326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7067213E-04 (-0.1684695E-04)
number of electron 304.9999883 magnetization
augmentation part -2.6387844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.5496 1.8084 1.0206 1.0206 1.1281 0.8727 0.8727 0.7558 0.5122
free energy = -0.423591960311E+03 energy without entropy= -0.423569697393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.7090052E-04 (-0.4442134E-05)
number of electron 304.9999883 magnetization
augmentation part -2.6387157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.5626 1.9165 1.0529 1.0529 0.9894 0.9894 0.9744 0.8082 0.8082 0.5148
free energy = -0.423592031212E+03 energy without entropy= -0.423569795513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.4635261E-04 (-0.1174018E-05)
number of electron 304.9999883 magnetization
augmentation part -2.6387396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.5857 2.1940 1.2797 1.2797 0.9870 0.9870 0.8572 0.8572 0.8073 0.8073
0.5142
free energy = -0.423592077564E+03 energy without entropy= -0.423569823327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5805718E-04 (-0.5426129E-06)
number of electron 304.9999883 magnetization
augmentation part -2.6386960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
3.2990 2.4642 1.5490 1.0220 1.0220 1.2760 0.9485 0.9485 0.8490 0.8490
0.8565 0.5145
free energy = -0.423592135622E+03 energy without entropy= -0.423569885487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.5311633E-04 (-0.9513375E-06)
number of electron 304.9999883 magnetization
augmentation part -2.6387312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
3.8614 2.5465 1.6543 1.0268 1.0268 1.1543 1.1543 1.2217 0.8703 0.8703
0.5145 0.8303 0.8303
free energy = -0.423592188738E+03 energy without entropy= -0.423569945545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2271575E-04 (-0.2919577E-06)
number of electron 304.9999883 magnetization
augmentation part -2.6387850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
4.0821 2.5035 1.6342 1.3934 1.3934 1.0356 1.0356 1.1037 0.5145 0.9092
0.9092 0.8371 0.8371 0.8221
free energy = -0.423592211454E+03 energy without entropy= -0.423569967311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1294344E-04 (-0.1877130E-06)
number of electron 304.9999883 magnetization
augmentation part -2.6387956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
4.2442 2.5335 1.7993 1.3442 1.3442 1.0372 1.0372 1.0298 1.0298 0.5145
0.8444 0.8444 0.9084 0.8021 0.8021
free energy = -0.423592224397E+03 energy without entropy= -0.423569980851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5396259E-05 (-0.4765746E-07)
number of electron 304.9999883 magnetization
augmentation part -2.6387956 magnetization
free energy = -0.423592229793E+03 energy without entropy= -0.423569984047E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.9826 7 -88.6039 8 -88.6251 9 -88.6701 10 -88.6451
11 -88.6093 12 -88.9281 13 -88.9028 14 -89.3310 15 -89.6529
16 -88.6343 17 -88.9925 18 -88.7382 19 -88.8558 20 -88.7790
21 -89.1931 22 -88.8273 23 -89.2172 24 -89.3492 25 -88.9740
26 -88.6071 27 -88.6762 28 -88.5412 29 -88.7602 30 -88.6497
31 -89.1361 32 -88.6757 33 -88.9486 34 -88.9200 35 -89.4380
36 -88.7950 37 -88.7101 38 -88.8485 39 -90.5705 40 -90.5537
41 -76.5720 42 -76.3241 43 -75.7430 44 -75.5095 45 -75.5849
46 -76.6583 47 -76.0315 48 -76.5820 49 -75.4492 50 -75.8944
51 -76.7854 52 -76.2977 53 -75.7618 54 -75.2631 55 -76.2888
56 -54.1266 57 -53.1344 58 -36.6914 59 -37.9333 60 -36.6694
61 -37.9559 62 -36.6362 63 -36.6774 64 -39.7069 65 -39.1528
66 -39.3846 67 -40.4913 68 -39.6435 69 -40.4266 70 -39.3240
71 -40.2604 72 -41.0691 73 -40.3358 74 -39.6238 75 -38.9282
76 -40.5190 77 -96.0426 78 -96.2754 79 -95.9569 80 -95.9833
E-fermi : 0.5067 XC(G=0): -5.7222 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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150 -0.1426 2.00004
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24585.75303-29168.21680 24031.88212 132.13431 126.98438 38.26975
Hartree 28401.53491-24674.25255 27903.86859 58.66622 20.63085 -15.52614
E(xc) -1154.93878 -1152.88241 -1154.42400 0.27095 0.48807 0.54793
Local -57114.28100 49809.77945-56063.37803 -169.42114 -122.95799 0.47460
n-local 1438.68704 1437.73248 1418.08940 1.25926 2.20450 -1.44561
augment -209.21098 -212.80289 -205.80715 -1.02860 -0.98333 -0.15592
Kinetic 3936.96461 3808.05937 3947.54835 -22.71340 -28.89530 -23.44162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.8693252 -23.2228692 7.1397685 -0.8323961 -2.5288104 -1.2770083
in kB 10.5650583 -17.6901877 5.4387700 -0.6340837 -1.9263395 -0.9727703
external PRESSURE = -0.5621198 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.666E+02 0.133E+03 -.131E+02 -.741E+02 -.136E+03 0.131E+02 0.742E+01 0.334E+01 0.418E+00 -.338E-05 0.159E-03 0.209E-05
0.493E+02 0.139E+03 -.116E+02 -.545E+02 -.142E+03 0.144E+02 0.584E+01 0.357E+01 -.314E+01 -.868E-04 0.168E-03 0.101E-05
0.441E+02 0.130E+03 0.317E+02 -.476E+02 -.133E+03 -.348E+02 0.467E+01 0.264E+01 0.413E+01 0.112E-03 0.225E-03 0.146E-03
-.567E+02 0.143E+03 -.633E+01 0.615E+02 -.147E+03 0.619E+01 -.586E+01 0.472E+01 -.137E+00 0.807E-04 0.130E-03 -.332E-04
-.118E+03 -.716E+03 -.143E+03 0.120E+03 0.716E+03 0.145E+03 -.219E+01 -.653E+00 -.187E+01 0.776E-05 0.789E-03 -.733E-05
-.923E-01 -.746E+03 0.172E+03 -.300E+00 0.747E+03 -.175E+03 0.391E+00 -.121E+01 0.270E+01 0.106E-04 0.612E-03 0.575E-05
0.121E+03 -.757E+03 -.115E+03 -.124E+03 0.759E+03 0.116E+03 0.236E+01 -.126E+01 -.121E+01 -.127E-04 0.724E-03 0.378E-04
-.129E+03 -.716E+03 -.418E+02 0.131E+03 0.717E+03 0.431E+02 -.246E+01 -.108E+01 -.134E+01 0.274E-04 0.577E-03 0.109E-03
-----------------------------------------------------------------------------------------------
0.797E+01 -.300E+02 -.407E+02 0.171E-12 -.114E-11 0.156E-12 -.794E+01 0.301E+02 0.407E+02 -.877E-03 0.105E-01 0.958E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11420 11.78193 0.68634 0.002745 -0.002047 0.027066
0.02168 13.69204 4.78138 0.023185 0.023310 -0.013709
1.91022 11.76625 2.16464 0.019233 -0.015279 -0.019603
1.90980 13.78406 3.41262 -0.042730 0.024482 0.033841
0.00000 6.00516 4.68704 -0.069701 -0.913400 0.815998
1.91578 6.00516 3.44091 -0.343361 -0.523755 -0.365593
0.00000 7.85188 0.68394 0.101108 -0.247678 -0.672779
1.91578 7.85188 2.02538 -0.105047 0.247933 -0.396126
0.00000 9.78944 4.73287 0.191903 -0.330293 0.015869
1.91578 9.78944 3.39507 0.067084 -0.314097 0.135086
0.05016 11.72163 6.04901 -0.018221 0.004036 0.006797
0.02089 13.82596 10.19725 0.016825 0.006909 -0.076961
1.94465 11.79655 7.47163 -0.010424 -0.037642 -0.020642
1.88848 13.80920 8.81537 0.001064 -0.003567 0.049897
1.91578 6.00516 8.85954 -0.826989 0.292349 0.362604
0.00000 7.85188 6.10257 -0.079243 0.235533 -0.132797
1.91578 7.85188 7.44401 0.041259 -0.098411 -0.582219
0.00000 9.78944 10.15150 0.439817 -0.336364 0.584910
1.91578 9.78944 8.81370 0.120297 0.109438 -0.223337
3.73522 11.72183 0.72742 0.005194 0.003790 0.014402
3.87320 13.78028 4.68634 0.013101 -0.014860 -0.027086
5.77483 11.72152 2.05415 -0.004352 -0.010929 -0.013233
5.80603 13.65843 3.37662 0.009015 0.042559 0.002052
3.83155 6.00516 4.68704 0.021219 -0.343918 0.901415
5.74733 6.00516 3.44091 0.443622 -0.397160 -0.558859
3.83155 7.85188 0.68394 -0.154187 0.119606 0.153003
5.74733 7.85188 2.02538 0.066000 0.206065 -0.377768
3.83155 9.78944 4.73287 -0.157331 -0.373311 0.444396
5.74733 9.78944 3.39507 -0.108297 -0.028479 0.056827
3.79000 11.78604 5.97484 -0.038916 0.029382 0.010876
3.73417 13.76176 10.25949 -0.033371 -0.020807 -0.052049
5.72187 11.66747 7.24305 0.038825 -0.013963 0.011199
5.71074 13.28343 9.02921 -0.005186 -0.018362 0.044052
3.83155 6.00516 10.10567 0.148277 -1.663271 0.684811
5.74733 6.00516 8.85954 0.780517 0.016163 -0.123697
5.74733 7.85188 7.44401 0.011643 -0.414929 -0.361921
3.83155 9.78944 10.15150 -0.373135 -0.393337 0.325688
5.74733 9.78944 8.81370 -0.240961 0.462664 -0.615184
2.08031 16.86698 7.94600 -0.002336 -0.009365 0.024244
3.94836 16.85801 5.43474 0.017824 -0.011295 -0.010836
1.84055 15.23348 7.86539 0.009639 0.010381 -0.018746
4.00022 15.23523 5.54188 0.003174 0.031138 -0.008701
7.52189 15.00409 5.80934 -0.006966 -0.017457 -0.025189
1.71638 15.15005 2.48917 -0.006908 -0.016986 0.025862
0.04038 15.27160 0.16340 0.016325 -0.000746 -0.021354
5.83065 15.01515 2.29844 0.010112 -0.049382 -0.024720
3.70179 15.03688 0.51634 -0.005606 -0.007916 -0.014196
5.71316 11.73351 9.80699 0.069821 0.037533 -0.013988
-0.05335 4.38601 5.31473 -0.590199 0.723781 -0.295034
1.80803 4.36591 2.94143 -0.106425 0.700919 -0.175508
1.67755 4.34945 8.57675 -0.014475 0.030220 -0.096710
3.85994 4.27267 4.91741 0.034483 0.382918 0.170814
5.79498 4.37435 2.87598 -0.673133 0.417160 0.369954
3.85272 4.30300 10.53097 -1.396666 0.771398 -0.710527
5.96318 4.39793 8.48122 0.761660 -0.378129 -0.026759
2.39855 17.50179 6.22550 0.005688 -0.006922 -0.004043
3.97711 21.21169 5.06159 -0.001078 0.003206 0.001812
2.89527 21.27526 4.88787 0.002357 0.007843 0.002351
1.54060 17.20518 5.59605 -0.003530 0.002858 -0.004295
4.43419 22.19016 4.86860 -0.007638 0.000251 0.003609
2.43229 18.60252 6.25197 -0.006677 -0.004868 0.009235
4.41313 20.46509 4.38682 0.000192 0.010252 -0.001720
4.17016 20.91955 6.10164 0.000755 0.009332 -0.001746
0.51906 15.05343 6.53660 0.003812 -0.000700 0.008291
2.32401 15.26284 1.71682 0.017845 -0.003287 -0.020593
7.20536 15.30476 1.01140 -0.013998 0.005181 0.026682
5.62416 15.87071 2.73630 -0.004545 0.015145 0.022276
4.50237 15.07061 1.10504 0.018079 -0.003042 0.010282
5.79452 11.76098 10.80489 -0.027929 0.032223 -0.015767
6.88219 3.94142 4.79628 0.704381 0.137112 0.412516
2.63361 3.86144 2.98504 0.215726 -0.039660 -0.445236
0.90637 3.80619 8.84132 0.406672 0.553609 -0.112944
2.96127 3.89175 4.85829 -0.068839 -0.061964 0.397355
5.01068 3.92519 3.29674 0.559045 0.160972 -0.326005
3.13544 3.93591 9.89655 1.163673 0.301001 1.122463
6.76060 3.80739 8.50961 -1.020214 0.975939 -0.270591
3.64576 17.31684 9.18381 -0.007655 -0.006418 -0.008399
4.01441 17.44724 3.43390 -0.001611 0.004827 0.015264
0.42727 17.79045 8.72668 0.011666 -0.018432 -0.009748
5.61374 17.69834 6.26170 -0.016983 0.003012 -0.006880
-----------------------------------------------------------------------------------
total drift: 0.026900 0.081778 0.004865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.5922297934 eV
energy without entropy= -423.5699840468 energy(sigma->0) = -423.58481454
d Force = 0.1643247E+00[-0.112E+00, 0.440E+00] d Energy = 0.1544609E+00 0.986E-02
d Force = 0.6085546E+02[ 0.597E+02, 0.620E+02] d Ewald = 0.6087069E+02-0.152E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.154461 1 .order -0.164325 -0.440167 0.111518
(g-gl).g = 0.127E+01 g.g = 0.110E+01 gl.gl = 0.125E+01
g(Force) = 0.110E+01 g(Stress)= 0.000E+00 ortho =-0.247E-02
gamma = 1.01643
trial = 0.40256
opt step = 0.31376 (harmonic = 0.32118) maximal distance =0.07078401
next E = -423.604635 (d E = -0.16687)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2833908E-02 (-0.5903855E+00)
number of electron 304.9999850 magnetization
augmentation part -2.6342763 magnetization
free energy = -0.423589390489E+03 energy without entropy= -0.423568144734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1616400E-01 (-0.1843422E-01)
number of electron 304.9999850 magnetization
augmentation part -2.6300546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
0.8286
free energy = -0.423605554486E+03 energy without entropy= -0.423583289618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7351845E-03 (-0.4844293E-03)
number of electron 304.9999850 magnetization
augmentation part -2.6319077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
1.1233 1.1233
free energy = -0.423604819301E+03 energy without entropy= -0.423583350538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2183607E-03 (-0.8261526E-04)
number of electron 304.9999850 magnetization
augmentation part -2.6310919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
1.8291 1.0922 0.7895
free energy = -0.423604600941E+03 energy without entropy= -0.423581918370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1973666E-04 (-0.1012159E-03)
number of electron 304.9999850 magnetization
augmentation part -2.6300099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.2300 0.8818 0.8818 0.5237
free energy = -0.423604620677E+03 energy without entropy= -0.423583459933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2436302E-04 (-0.2220641E-04)
number of electron 304.9999850 magnetization
augmentation part -2.6304518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.2746 0.9683 0.9683 0.8284 0.4810
free energy = -0.423604596314E+03 energy without entropy= -0.423582700994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3537531E-05 (-0.9495322E-05)
number of electron 304.9999850 magnetization
augmentation part -2.6304518 magnetization
free energy = -0.423604592777E+03 energy without entropy= -0.423582659874E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7453 2 -88.9044 3 -88.5380 4 -88.8521 5 -88.7352
6 -88.9720 7 -88.5925 8 -88.6166 9 -88.6610 10 -88.6353
11 -88.6006 12 -88.9192 13 -88.8938 14 -89.3230 15 -89.6435
16 -88.6236 17 -88.9821 18 -88.7283 19 -88.8465 20 -88.7711
21 -89.1828 22 -88.8176 23 -89.2084 24 -89.3365 25 -88.9594
26 -88.5995 27 -88.6657 28 -88.5268 29 -88.7499 30 -88.6396
31 -89.1285 32 -88.6670 33 -88.9402 34 -88.9152 35 -89.4332
36 -88.7858 37 -88.7026 38 -88.8398 39 -90.5690 40 -90.5533
41 -76.5676 42 -76.3175 43 -75.7362 44 -75.5029 45 -75.5784
46 -76.6521 47 -76.0263 48 -76.5738 49 -75.4555 50 -75.9169
51 -76.7906 52 -76.3113 53 -75.7718 54 -75.2692 55 -76.3025
56 -54.1271 57 -53.1391 58 -36.6968 59 -37.9329 60 -36.6748
61 -37.9564 62 -36.6396 63 -36.6816 64 -39.6991 65 -39.1437
66 -39.3775 67 -40.4804 68 -39.6366 69 -40.4197 70 -39.3171
71 -40.2415 72 -41.0627 73 -40.2764 74 -39.6036 75 -39.0773
76 -40.6624 77 -96.0411 78 -96.2752 79 -95.9556 80 -95.9833
E-fermi : 0.5171 XC(G=0): -5.7294 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1024 2.00000
2 -20.9400 2.00000
3 -20.9320 2.00000
4 -20.6515 2.00000
5 -20.5712 2.00000
6 -20.4291 2.00000
7 -20.3421 2.00000
8 -20.2860 2.00000
9 -20.0792 2.00000
10 -19.9983 2.00000
11 -19.9250 2.00000
12 -19.9138 2.00000
13 -19.7040 2.00000
14 -19.5377 2.00000
15 -19.3471 2.00000
16 -16.4230 2.00000
17 -16.2592 2.00000
18 -15.7457 2.00000
19 -15.6550 2.00000
20 -13.1469 2.00000
21 -12.0688 2.00000
22 -11.1303 2.00000
23 -10.7610 2.00000
24 -10.6033 2.00000
25 -10.3118 2.00000
26 -10.2015 2.00000
27 -10.0907 2.00000
28 -9.7907 2.00000
29 -9.7100 2.00000
30 -9.6702 2.00000
31 -9.5266 2.00000
32 -9.4157 2.00000
33 -9.2910 2.00000
34 -9.2190 2.00000
35 -9.1537 2.00000
36 -9.0553 2.00000
37 -9.0218 2.00000
38 -8.8021 2.00000
39 -8.7000 2.00000
40 -8.6283 2.00000
41 -8.4469 2.00000
42 -8.3742 2.00000
43 -8.3481 2.00000
44 -8.2431 2.00000
45 -8.0410 2.00000
46 -7.7767 2.00000
47 -7.7333 2.00000
48 -7.6021 2.00000
49 -7.4302 2.00000
50 -7.4081 2.00000
51 -7.3313 2.00000
52 -7.2316 2.00000
53 -7.1221 2.00000
54 -6.9697 2.00000
55 -6.7433 2.00000
56 -6.6240 2.00000
57 -6.5691 2.00000
58 -6.5115 2.00000
59 -6.4881 2.00000
60 -6.4681 2.00000
61 -6.3300 2.00000
62 -6.2552 2.00000
63 -6.1063 2.00000
64 -5.9546 2.00000
65 -5.8941 2.00000
66 -5.7822 2.00000
67 -5.7346 2.00000
68 -5.6785 2.00000
69 -5.6203 2.00000
70 -5.4828 2.00000
71 -5.4551 2.00000
72 -5.3020 2.00000
73 -5.2112 2.00000
74 -5.1829 2.00000
75 -5.1443 2.00000
76 -5.0958 2.00000
77 -4.9282 2.00000
78 -4.8213 2.00000
79 -4.7489 2.00000
80 -4.6386 2.00000
81 -4.5575 2.00000
82 -4.5280 2.00000
83 -4.4963 2.00000
84 -4.4674 2.00000
85 -4.4225 2.00000
86 -4.4010 2.00000
87 -4.3646 2.00000
88 -4.2641 2.00000
89 -4.2146 2.00000
90 -4.1929 2.00000
91 -4.1580 2.00000
92 -4.0713 2.00000
93 -4.0247 2.00000
94 -3.9771 2.00000
95 -3.8621 2.00000
96 -3.8286 2.00000
97 -3.7851 2.00000
98 -3.7381 2.00000
99 -3.6486 2.00000
100 -3.6121 2.00000
101 -3.5795 2.00000
102 -3.5367 2.00000
103 -3.5123 2.00000
104 -3.4752 2.00000
105 -3.4454 2.00000
106 -3.3697 2.00000
107 -3.3512 2.00000
108 -3.2084 2.00000
109 -3.1528 2.00000
110 -3.1171 2.00000
111 -3.0657 2.00000
112 -2.9998 2.00000
113 -2.9819 2.00000
114 -2.9652 2.00000
115 -2.8918 2.00000
116 -2.8385 2.00000
117 -2.7635 2.00000
118 -2.7516 2.00000
119 -2.7372 2.00000
120 -2.7228 2.00000
121 -2.6460 2.00000
122 -2.6236 2.00000
123 -2.4980 2.00000
124 -2.4669 2.00000
125 -2.3609 2.00000
126 -2.3154 2.00000
127 -2.2515 2.00000
128 -2.2183 2.00000
129 -1.9421 2.00000
130 -1.8137 2.00000
131 -1.7849 2.00000
132 -1.7041 2.00000
133 -1.6526 2.00000
134 -1.5173 2.00000
135 -1.4044 2.00000
136 -1.3874 2.00000
137 -1.2798 2.00000
138 -1.2233 2.00000
139 -1.1710 2.00000
140 -1.1097 2.00000
141 -1.0120 2.00000
142 -1.0040 2.00000
143 -0.8812 2.00000
144 -0.8246 2.00000
145 -0.7645 2.00000
146 -0.5783 2.00000
147 -0.5078 2.00000
148 -0.3161 2.00000
149 -0.2421 2.00000
150 -0.1336 2.00004
151 0.2213 2.05716
152 0.3780 1.91631
153 0.6326 0.18068
154 0.9453 -0.00988
155 1.1160 -0.00019
156 1.4291 -0.00000
157 1.5693 -0.00000
158 1.7416 -0.00000
159 1.7885 -0.00000
160 1.9002 -0.00000
161 1.9533 -0.00000
162 1.9733 -0.00000
163 2.0448 -0.00000
164 2.0918 -0.00000
165 2.2692 -0.00000
166 2.3364 -0.00000
167 2.4980 -0.00000
168 2.5626 -0.00000
169 2.6349 -0.00000
170 2.6680 -0.00000
171 2.7376 -0.00000
172 2.9013 -0.00000
173 3.0291 -0.00000
174 3.0814 -0.00000
175 3.1792 -0.00000
176 3.2021 -0.00000
177 3.3431 -0.00000
178 3.4248 -0.00000
179 3.5365 -0.00000
180 3.5397 -0.00000
181 3.6339 -0.00000
182 3.6660 -0.00000
183 3.6896 -0.00000
184 3.7525 -0.00000
185 3.8136 -0.00000
186 3.9143 -0.00000
187 4.0139 -0.00000
188 4.0318 -0.00000
189 4.0442 -0.00000
190 4.1274 -0.00000
191 4.1766 -0.00000
192 4.2708 -0.00000
193 4.2820 -0.00000
194 4.3347 -0.00000
195 4.4193 -0.00000
196 4.4852 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1019 2.00000
2 -20.9355 2.00000
3 -20.9269 2.00000
4 -20.6435 2.00000
5 -20.5699 2.00000
6 -20.4359 2.00000
7 -20.3452 2.00000
8 -20.2996 2.00000
9 -20.1145 2.00000
10 -19.9970 2.00000
11 -19.9007 2.00000
12 -19.8961 2.00000
13 -19.7064 2.00000
14 -19.5383 2.00000
15 -19.3437 2.00000
16 -16.4056 2.00000
17 -16.2671 2.00000
18 -15.7828 2.00000
19 -15.6303 2.00000
20 -13.1476 2.00000
21 -12.0687 2.00000
22 -10.7311 2.00000
23 -10.6987 2.00000
24 -10.5559 2.00000
25 -10.2776 2.00000
26 -10.2122 2.00000
27 -10.0857 2.00000
28 -9.9498 2.00000
29 -9.8765 2.00000
30 -9.7299 2.00000
31 -9.7110 2.00000
32 -9.5683 2.00000
33 -9.4925 2.00000
34 -9.3168 2.00000
35 -9.2496 2.00000
36 -9.1541 2.00000
37 -9.0911 2.00000
38 -9.0153 2.00000
39 -8.8425 2.00000
40 -8.6031 2.00000
41 -8.4818 2.00000
42 -8.3280 2.00000
43 -8.2318 2.00000
44 -8.1757 2.00000
45 -8.0118 2.00000
46 -7.8278 2.00000
47 -7.7306 2.00000
48 -7.6175 2.00000
49 -7.4552 2.00000
50 -7.4266 2.00000
51 -7.2461 2.00000
52 -7.1308 2.00000
53 -7.0575 2.00000
54 -6.8328 2.00000
55 -6.7824 2.00000
56 -6.7389 2.00000
57 -6.5052 2.00000
58 -6.4333 2.00000
59 -6.3149 2.00000
60 -6.1840 2.00000
61 -6.1213 2.00000
62 -6.0250 2.00000
63 -5.9348 2.00000
64 -5.8118 2.00000
65 -5.7525 2.00000
66 -5.6345 2.00000
67 -5.5976 2.00000
68 -5.5234 2.00000
69 -5.4929 2.00000
70 -5.4385 2.00000
71 -5.2190 2.00000
72 -5.1699 2.00000
73 -5.1261 2.00000
74 -4.9656 2.00000
75 -4.9153 2.00000
76 -4.8693 2.00000
77 -4.7927 2.00000
78 -4.7072 2.00000
79 -4.6080 2.00000
80 -4.5914 2.00000
81 -4.5559 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24603.03495-29163.87634 24023.49404 132.16742 127.35517 38.70871
Hartree 28418.61163-24677.06169 27903.76153 58.70119 20.24206 -15.55391
E(xc) -1155.06307 -1153.02261 -1154.58199 0.27452 0.48889 0.54825
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Total 14.1300212 -22.4016937 7.6861334 -1.0879421 -2.4095242 -0.9893994
in kB 10.7636453 -17.0646513 5.8549674 -0.8287477 -1.8354724 -0.7536821
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.594E+02 0.141E+03 -.256E+02 -.650E+02 -.145E+03 0.275E+02 0.605E+01 0.465E+01 -.206E+01 -.688E-03 -.208E-02 0.131E-02
0.657E+02 0.133E+03 -.134E+02 -.728E+02 -.136E+03 0.134E+02 0.724E+01 0.328E+01 0.403E+00 -.252E-02 -.331E-02 -.992E-03
0.491E+02 0.139E+03 -.104E+02 -.543E+02 -.142E+03 0.131E+02 0.579E+01 0.356E+01 -.303E+01 0.165E-03 -.241E-02 -.424E-03
0.460E+02 0.131E+03 0.318E+02 -.502E+02 -.134E+03 -.354E+02 0.502E+01 0.281E+01 0.430E+01 0.250E-02 -.862E-03 0.245E-02
-.578E+02 0.144E+03 -.605E+01 0.634E+02 -.148E+03 0.593E+01 -.612E+01 0.496E+01 -.129E+00 -.810E-03 -.133E-02 0.243E-03
-.118E+03 -.716E+03 -.143E+03 0.120E+03 0.717E+03 0.145E+03 -.220E+01 -.651E+00 -.187E+01 0.518E-03 -.208E-02 0.745E-04
-.988E-01 -.746E+03 0.172E+03 -.294E+00 0.747E+03 -.175E+03 0.391E+00 -.121E+01 0.270E+01 0.352E-03 -.246E-02 0.517E-03
0.121E+03 -.757E+03 -.115E+03 -.124E+03 0.759E+03 0.116E+03 0.236E+01 -.126E+01 -.121E+01 -.932E-03 -.123E-02 0.386E-03
-.129E+03 -.716E+03 -.418E+02 0.131E+03 0.717E+03 0.431E+02 -.246E+01 -.108E+01 -.134E+01 0.823E-04 -.257E-02 -.410E-03
-----------------------------------------------------------------------------------------------
0.879E+01 -.306E+02 -.407E+02 0.853E-13 0.193E-11 0.142E-13 -.879E+01 0.308E+02 0.407E+02 0.328E-01 -.710E-01 -.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11414 11.78178 0.68654 0.002636 -0.000587 0.023617
0.02180 13.69202 4.78139 0.022331 0.017471 -0.018004
1.91015 11.76598 2.16458 0.018512 -0.009206 -0.017276
1.90974 13.78445 3.41289 -0.039589 0.014889 0.032317
0.00000 6.00516 4.68704 -0.077742 -0.836244 0.754174
1.91578 6.00516 3.44091 -0.338029 -0.418405 -0.315668
0.00000 7.85188 0.68394 0.100473 -0.249460 -0.674931
1.91578 7.85188 2.02538 -0.103405 0.246951 -0.400724
0.00000 9.78944 4.73287 0.191276 -0.332014 0.013687
1.91578 9.78944 3.39507 0.068835 -0.315516 0.138534
0.05038 11.72150 6.04907 -0.018941 0.005520 0.007430
0.02090 13.82594 10.19735 0.017695 -0.002172 -0.077257
1.94472 11.79651 7.47186 -0.010156 -0.033204 -0.019612
1.88852 13.80986 8.81590 0.002573 -0.012337 0.046545
1.91578 6.00516 8.85954 -0.817164 0.362650 0.378804
0.00000 7.85188 6.10257 -0.079269 0.233597 -0.126192
1.91578 7.85188 7.44401 0.038324 -0.098882 -0.585388
0.00000 9.78944 10.15150 0.439985 -0.335599 0.585538
1.91578 9.78944 8.81370 0.120055 0.108113 -0.221966
3.73516 11.72180 0.72743 0.005547 0.004370 0.015691
3.87314 13.78021 4.68689 0.012156 -0.023875 -0.039066
5.77477 11.72137 2.05415 -0.003904 -0.006829 -0.011682
5.80598 13.65872 3.37683 0.008034 0.033142 0.001657
3.83155 6.00516 4.68704 0.023852 -0.278126 0.888404
5.74733 6.00516 3.44091 0.439933 -0.306601 -0.512424
3.83155 7.85188 0.68394 -0.154219 0.114509 0.165012
5.74733 7.85188 2.02538 0.064097 0.205179 -0.381466
3.83155 9.78944 4.73287 -0.157243 -0.374167 0.447263
5.74733 9.78944 3.39507 -0.110181 -0.028797 0.058672
3.78982 11.78614 5.97481 -0.035750 0.026224 0.011147
3.73425 13.76208 10.25945 -0.033368 -0.028401 -0.053901
5.72209 11.66771 7.24310 0.034837 -0.014634 0.009781
5.71090 13.28343 9.02976 -0.006179 -0.018649 0.037125
3.83155 6.00516 10.10567 0.142456 -1.626051 0.622302
5.74733 6.00516 8.85954 0.773696 0.062745 -0.106993
5.74733 7.85188 7.44401 0.012396 -0.417949 -0.363591
3.83155 9.78944 10.15150 -0.373253 -0.395399 0.320586
5.74733 9.78944 8.81370 -0.240422 0.462034 -0.613478
2.08032 16.86710 7.94590 -0.004221 -0.014989 0.029776
3.94822 16.85828 5.43482 0.023613 -0.041297 -0.012225
1.84041 15.23360 7.86542 0.010391 0.019121 -0.020801
4.00014 15.23475 5.54179 0.003284 0.069721 -0.000062
7.52189 15.00398 5.80927 -0.003025 -0.012483 -0.017037
1.71620 15.15008 2.48916 0.000098 -0.010580 0.014543
0.04035 15.27130 0.16332 0.013204 0.009607 -0.011973
5.83072 15.01506 2.29834 0.004522 -0.025473 -0.016171
3.70166 15.03682 0.51628 -0.000163 -0.000289 -0.004481
5.71245 11.73347 9.80703 0.067727 0.036116 -0.018228
-0.05080 4.38746 5.30131 -0.638943 0.588825 -0.229838
1.80751 4.36799 2.95265 0.049854 0.488772 -0.223204
1.67922 4.35215 8.58324 -0.092535 -0.079657 -0.103249
3.86256 4.27458 4.90933 -0.234080 0.189098 0.177951
5.79699 4.37708 2.88533 -0.763080 0.251631 0.345996
3.85145 4.30132 10.51094 -1.020369 0.906860 -0.300394
5.96672 4.39932 8.48736 0.363845 -0.102838 -0.056572
2.39864 17.50166 6.22553 -0.000247 0.001513 -0.006369
3.97707 21.21160 5.06158 0.002931 0.002182 0.001737
2.89532 21.27523 4.88784 -0.000367 0.007617 0.002061
1.54057 17.20518 5.59605 -0.001560 0.002619 -0.002953
4.43420 22.19003 4.86860 -0.007581 0.000685 0.003537
2.43236 18.60251 6.25185 -0.006976 -0.008194 0.009683
4.41317 20.46499 4.38678 -0.001039 0.011470 -0.000132
4.17016 20.91952 6.10166 0.000320 0.009149 -0.002552
0.51912 15.05349 6.53665 -0.000685 -0.001910 0.003608
2.32408 15.26308 1.71665 0.010337 -0.006121 -0.010901
7.20536 15.30488 1.01144 -0.011651 0.003930 0.022506
5.62408 15.87110 2.73635 0.000226 -0.005206 0.012282
4.50235 15.07073 1.10508 0.013314 -0.003950 0.007161
5.79477 11.76062 10.80471 -0.027038 0.032176 -0.009899
6.87698 3.93749 4.79602 0.757694 0.201337 0.418700
2.63488 3.85883 2.99367 0.050137 0.067282 -0.462391
0.90840 3.80369 8.84261 0.450816 0.596233 -0.136167
2.95867 3.88934 4.85011 0.196336 0.059818 0.422518
5.00733 3.92234 3.29721 0.661209 0.245159 -0.359307
3.13645 3.93666 9.89850 0.806551 0.126221 0.779654
6.75196 3.81259 8.51290 -0.599599 0.666030 -0.252837
3.64581 17.31682 9.18385 -0.008783 -0.005816 -0.009372
4.01445 17.44698 3.43393 -0.001913 0.005928 0.014083
0.42716 17.79054 8.72676 0.013575 -0.018441 -0.010985
5.61379 17.69816 6.26171 -0.017012 0.003855 -0.006363
-----------------------------------------------------------------------------------
total drift: 0.032920 0.084324 -0.000583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.6045927767 eV
energy without entropy= -423.5826598742 energy(sigma->0) = -423.59728181
d Force = 0.1245690E-01[ 0.315E-03, 0.246E-01] d Energy = 0.1236298E-01 0.939E-04
d Force =-0.1323416E+02[-0.133E+02,-0.132E+02] d Ewald =-0.1323430E+02 0.141E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6789717E-01 (-0.1574930E+01)
number of electron 304.9999929 magnetization
augmentation part -2.6064675 magnetization
free energy = -0.423672493487E+03 energy without entropy= -0.423649635479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4603398E-01 (-0.5224074E-01)
number of electron 304.9999930 magnetization
augmentation part -2.5944066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7832
0.7832
free energy = -0.423718527463E+03 energy without entropy= -0.423697478387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2512373E-02 (-0.1884489E-02)
number of electron 304.9999930 magnetization
augmentation part -2.6064114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
1.0464 1.0464
free energy = -0.423716015090E+03 energy without entropy= -0.423693662700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6409504E-03 (-0.3204723E-03)
number of electron 304.9999930 magnetization
augmentation part -2.6063037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
1.6188 1.1042 0.8325
free energy = -0.423715374140E+03 energy without entropy= -0.423694337769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4503478E-04 (-0.1448725E-03)
number of electron 304.9999930 magnetization
augmentation part -2.6050282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.1898 0.9022 0.9022 0.6736
free energy = -0.423715329105E+03 energy without entropy= -0.423692245014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1456259E-04 (-0.6681938E-04)
number of electron 304.9999930 magnetization
augmentation part -2.6053733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
2.3244 0.9404 0.9404 0.8281 0.5066
free energy = -0.423715343668E+03 energy without entropy= -0.423693730939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2673632E-05 (-0.2922710E-04)
number of electron 304.9999930 magnetization
augmentation part -2.6068778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.3717 1.1088 1.1088 0.8528 0.8528 0.5080
free energy = -0.423715346341E+03 energy without entropy= -0.423693322093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.7411156E-05 (-0.2979515E-05)
number of electron 304.9999930 magnetization
augmentation part -2.6068778 magnetization
free energy = -0.423715353752E+03 energy without entropy= -0.423693271690E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7502 2 -88.9081 3 -88.5417 4 -88.8555 5 -88.7484
6 -88.9739 7 -88.5955 8 -88.6171 9 -88.6642 10 -88.6376
11 -88.6042 12 -88.9225 13 -88.8979 14 -89.3269 15 -89.6406
16 -88.6291 17 -88.9832 18 -88.7319 19 -88.8502 20 -88.7747
21 -89.1900 22 -88.8225 23 -89.2133 24 -89.3496 25 -88.9758
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.060 26.596 -0.000 -0.000 -0.002 -0.000 -0.001 -0.004
26.596 37.116 -0.000 -0.001 -0.003 -0.000 -0.001 -0.005
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-0.004 -0.005 -0.000 0.001 7.972 -0.000 0.001 14.874
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24611.87929-29187.16800 24061.87022 140.47935 127.80714 37.62956
Hartree 28429.55002-24698.36596 27935.42984 60.17953 20.82670 -14.92837
E(xc) -1155.50277 -1153.41932 -1154.95861 0.28477 0.50586 0.53676
Local -57167.58165 49854.38323-56124.76766 -177.26670 -123.44422 0.07790
n-local 1437.12849 1436.87236 1416.96331 1.21257 2.05998 -1.60641
augment -208.94953 -212.67196 -205.61816 -1.12368 -1.00740 -0.10972
Kinetic 3940.91160 3809.69511 3949.84142 -23.77203 -29.52074 -22.50196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.7959412 -21.3140516 8.1208330 -0.0061937 -2.7726680 -0.9022464
in kB 12.7944290 -16.2361322 6.1861030 -0.0047181 -2.1120998 -0.6872927
external PRESSURE = 0.9148000 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11426 11.78195 0.68674 0.003089 0.000917 0.018056
0.02207 13.69237 4.78105 0.011866 0.011802 -0.007722
1.91058 11.76614 2.16433 0.014003 -0.011212 -0.008401
1.90908 13.78426 3.41316 -0.028156 0.018701 0.021602
0.00000 6.00516 4.68704 -0.088556 -0.765929 0.754280
1.91578 6.00516 3.44091 -0.329014 -0.408895 -0.344323
0.00000 7.85188 0.68394 0.102927 -0.252041 -0.674211
1.91578 7.85188 2.02538 -0.108806 0.251772 -0.389575
0.00000 9.78944 4.73287 0.190316 -0.329713 0.015621
1.91578 9.78944 3.39507 0.069208 -0.313872 0.132153
0.04977 11.72176 6.04914 -0.011176 0.003582 -0.001312
0.02121 13.82593 10.19580 0.005441 0.026861 -0.040306
1.94445 11.79594 7.47122 -0.014173 -0.030010 -0.011952
1.88852 13.80884 8.81613 0.000453 0.009168 0.013695
1.91578 6.00516 8.85954 -0.834473 0.242710 0.333138
0.00000 7.85188 6.10257 -0.079188 0.238735 -0.133929
1.91578 7.85188 7.44401 0.036749 -0.102492 -0.587092
0.00000 9.78944 10.15150 0.438913 -0.336570 0.588298
1.91578 9.78944 8.81370 0.120329 0.107051 -0.225568
3.73534 11.72191 0.72771 0.005807 0.001659 0.006610
3.87343 13.77985 4.68551 0.008548 0.015288 -0.002921
5.77477 11.72143 2.05393 -0.001545 -0.006867 -0.007496
5.80619 13.65899 3.37660 0.012779 0.025644 0.000013
3.83155 6.00516 4.68704 0.002879 -0.323443 0.908771
5.74733 6.00516 3.44091 0.419773 -0.310612 -0.524323
3.83155 7.85188 0.68394 -0.152319 0.118764 0.152550
5.74733 7.85188 2.02538 0.060815 0.204730 -0.381018
3.83155 9.78944 4.73287 -0.158037 -0.371262 0.445704
5.74733 9.78944 3.39507 -0.109500 -0.028802 0.058046
3.78937 11.78651 5.97505 -0.022583 0.023853 0.011860
3.73353 13.76117 10.25850 -0.020523 -0.004492 -0.025444
5.72248 11.66715 7.24322 0.020625 -0.008639 0.008816
5.71060 13.28308 9.02979 -0.004854 -0.005007 0.024046
3.83155 6.00516 10.10567 0.104194 -1.437229 0.605584
5.74733 6.00516 8.85954 0.800569 -0.058191 -0.146608
5.74733 7.85188 7.44401 0.009330 -0.417431 -0.361719
3.83155 9.78944 10.15150 -0.372460 -0.392137 0.325906
5.74733 9.78944 8.81370 -0.238875 0.459456 -0.615177
2.08023 16.86668 7.94658 0.005412 0.004165 -0.004459
3.94883 16.85719 5.43450 -0.005375 0.050065 -0.001468
1.84077 15.23381 7.86500 0.007278 -0.023498 -0.004344
4.00029 15.23662 5.54190 0.004725 -0.060050 -0.026346
7.52183 15.00388 5.80904 0.001694 -0.011177 -0.011508
1.71641 15.14984 2.48944 0.001233 -0.008638 0.010304
0.04063 15.27184 0.16320 0.002060 -0.014510 -0.005796
5.83072 15.01469 2.29816 0.005593 -0.021622 -0.017554
3.70182 15.03688 0.51626 0.000399 -0.023057 -0.021180
5.71456 11.73418 9.80664 0.067458 0.019625 0.001626
-0.06573 4.39665 5.31316 0.113481 0.973873 0.243440
1.80906 4.37456 2.93503 0.016524 0.493441 -0.195818
1.67550 4.34743 8.57353 0.556114 0.523883 -0.291689
3.85507 4.27580 4.92234 0.378618 0.516368 0.203135
5.78041 4.37847 2.88053 0.263044 0.861317 -0.168274
3.83404 4.32017 10.52941 -0.662977 0.811379 -0.042895
5.96922 4.39574 8.47893 -0.000933 0.254954 -0.017453
2.39853 17.50184 6.22538 0.013104 -0.017933 0.003967
3.97717 21.21175 5.06162 -0.008004 0.005727 0.000876
2.89525 21.27540 4.88791 0.004881 0.006808 0.002878
1.54057 17.20523 5.59599 -0.004003 0.002696 -0.004306
4.43405 22.19019 4.86867 -0.005436 0.003586 0.002840
2.43215 18.60237 6.25217 -0.005823 0.000556 0.008183
4.41310 20.46533 4.38683 0.001799 0.007025 -0.003624
4.17017 20.91973 6.10158 0.001550 0.007507 0.001370
0.51903 15.05338 6.53666 -0.003566 -0.000374 -0.000573
2.32419 15.26268 1.71665 0.008331 -0.006794 -0.007408
7.20514 15.30481 1.01181 0.002687 0.000193 -0.003846
5.62418 15.87054 2.73651 -0.000863 -0.000049 0.011184
4.50263 15.07052 1.10516 0.008221 -0.006216 0.000186
5.79397 11.76165 10.80475 -0.027334 0.030588 -0.016988
6.89730 3.94595 4.80410 0.022292 -0.275561 -0.052513
2.63428 3.86322 2.97472 0.078319 0.050722 -0.435389
0.91434 3.81776 8.83854 -0.175878 0.135615 0.086103
2.96544 3.89334 4.86778 -0.403075 -0.196592 0.372860
5.02363 3.93031 3.28997 -0.340626 -0.364098 0.142201
3.15021 3.93811 9.91063 0.499173 0.001685 0.551996
6.75120 3.81871 8.50426 -0.275907 0.425437 -0.242852
3.64558 17.31673 9.18363 -0.001386 -0.003768 -0.001908
4.01437 17.44740 3.43415 0.000932 0.006163 0.007448
0.42754 17.79009 8.72646 0.001550 -0.012662 -0.003422
5.61342 17.69845 6.26158 -0.009657 0.007373 -0.004637
-----------------------------------------------------------------------------------
total drift: 0.022783 0.084753 0.004233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.7153537523 eV
energy without entropy= -423.6932716899 energy(sigma->0) = -423.70799306
d Force = 0.1097021E+00[ 0.575E-01, 0.162E+00] d Energy = 0.1107610E+00-0.106E-02
d Force =-0.2392796E+02[-0.241E+02,-0.238E+02] d Ewald =-0.2392883E+02 0.871E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.110761 1 .order -0.109702 -0.161896 -0.057508
(g-gl).g = 0.304E+00 g.g = 0.422E+00 gl.gl = 0.110E+01
g(Force) = 0.422E+00 g(Stress)= 0.000E+00 ortho =-0.354E-02
gamma = 0.27706
trial = 0.38480
opt step = 0.57900 (harmonic = 0.59679) maximal distance =0.03056919
next E = -423.730002 (d E = -0.12541)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3924818E-02 (-0.4018524E+00)
number of electron 304.9999947 magnetization
augmentation part -2.5945082 magnetization
free energy = -0.423719271159E+03 energy without entropy= -0.423696711457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1157093E-01 (-0.1325867E-01)
number of electron 304.9999947 magnetization
augmentation part -2.5885484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
0.7886
free energy = -0.423730842090E+03 energy without entropy= -0.423709231271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.6404778E-03 (-0.4843417E-03)
number of electron 304.9999947 magnetization
augmentation part -2.5946070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
1.0497 1.0497
free energy = -0.423730201612E+03 energy without entropy= -0.423707871496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1544032E-03 (-0.8491989E-04)
number of electron 304.9999947 magnetization
augmentation part -2.5941000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.6381 1.0978 0.8230
free energy = -0.423730047209E+03 energy without entropy= -0.423708463392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7308216E-05 (-0.3812533E-04)
number of electron 304.9999947 magnetization
augmentation part -2.5933472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.1971 0.9017 0.9017 0.6511
free energy = -0.423730054517E+03 energy without entropy= -0.423707346510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7838300E-05 (-0.1749045E-04)
number of electron 304.9999947 magnetization
augmentation part -2.5935430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
2.3190 0.9377 0.9377 0.8334 0.5063
free energy = -0.423730062355E+03 energy without entropy= -0.423708120082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4427682E-05 (-0.7740539E-05)
number of electron 304.9999947 magnetization
augmentation part -2.5935430 magnetization
free energy = -0.423730066783E+03 energy without entropy= -0.423707933118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7533 2 -88.9106 3 -88.5441 4 -88.8578 5 -88.7552
6 -88.9752 7 -88.5976 8 -88.6178 9 -88.6665 10 -88.6394
11 -88.6067 12 -88.9248 13 -88.9006 14 -89.3295 15 -89.6392
16 -88.6322 17 -88.9840 18 -88.7343 19 -88.8526 20 -88.7772
21 -89.1942 22 -88.8256 23 -89.2163 24 -89.3558 25 -88.9839
26 -88.6038 27 -88.6738 28 -88.5383 29 -88.7570 30 -88.6482
31 -89.1346 32 -88.6724 33 -88.9447 34 -88.9153 35 -89.4420
36 -88.7922 37 -88.7074 38 -88.8455 39 -90.5540 40 -90.5309
41 -76.5616 42 -76.3169 43 -75.7390 44 -75.5039 45 -75.5726
46 -76.6590 47 -76.0204 48 -76.5810 49 -75.5151 50 -75.9140
51 -76.7375 52 -76.2881 53 -75.8088 54 -75.3520 55 -76.2787
56 -54.1056 57 -53.1310 58 -36.6871 59 -37.9135 60 -36.6692
61 -37.9374 62 -36.6344 63 -36.6756 64 -39.6970 65 -39.1403
66 -39.3622 67 -40.4848 68 -39.6298 69 -40.4235 70 -39.7823
71 -40.2382 72 -41.3105 73 -40.5246 74 -40.1764 75 -39.3314
76 -40.7739 77 -96.0335 78 -96.2626 79 -95.9483 80 -95.9689
E-fermi : 0.5138 XC(G=0): -5.7303 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1114 2.00000
2 -21.0008 2.00000
3 -20.9387 2.00000
4 -20.7202 2.00000
5 -20.5651 2.00000
6 -20.4515 2.00000
7 -20.3447 2.00000
8 -20.2769 2.00000
9 -20.2058 2.00000
10 -20.0801 2.00000
11 -19.9998 2.00000
12 -19.9010 2.00000
13 -19.7981 2.00000
14 -19.7011 2.00000
15 -19.5615 2.00000
16 -16.4115 2.00000
17 -16.2530 2.00000
18 -15.7333 2.00000
19 -15.6495 2.00000
20 -13.1218 2.00000
21 -12.0622 2.00000
22 -11.1387 2.00000
23 -10.7697 2.00000
24 -10.6123 2.00000
25 -10.3233 2.00000
26 -10.2034 2.00000
27 -10.0969 2.00000
28 -9.7978 2.00000
29 -9.7245 2.00000
30 -9.6746 2.00000
31 -9.5308 2.00000
32 -9.4213 2.00000
33 -9.2988 2.00000
34 -9.2233 2.00000
35 -9.1809 2.00000
36 -9.0764 2.00000
37 -9.0292 2.00000
38 -8.8329 2.00000
39 -8.7436 2.00000
40 -8.6385 2.00000
41 -8.4491 2.00000
42 -8.4039 2.00000
43 -8.3642 2.00000
44 -8.2540 2.00000
45 -8.0788 2.00000
46 -7.8712 2.00000
47 -7.7743 2.00000
48 -7.6205 2.00000
49 -7.4633 2.00000
50 -7.4236 2.00000
51 -7.3372 2.00000
52 -7.2397 2.00000
53 -7.1414 2.00000
54 -7.0083 2.00000
55 -6.7568 2.00000
56 -6.6484 2.00000
57 -6.5775 2.00000
58 -6.5498 2.00000
59 -6.5072 2.00000
60 -6.4815 2.00000
61 -6.3309 2.00000
62 -6.2571 2.00000
63 -6.1087 2.00000
64 -5.9584 2.00000
65 -5.8898 2.00000
66 -5.7917 2.00000
67 -5.7384 2.00000
68 -5.6766 2.00000
69 -5.6171 2.00000
70 -5.4947 2.00000
71 -5.4571 2.00000
72 -5.3048 2.00000
73 -5.2101 2.00000
74 -5.1845 2.00000
75 -5.1465 2.00000
76 -5.0961 2.00000
77 -4.9326 2.00000
78 -4.8233 2.00000
79 -4.7513 2.00000
80 -4.6357 2.00000
81 -4.5541 2.00000
82 -4.5270 2.00000
83 -4.4878 2.00000
84 -4.4615 2.00000
85 -4.4231 2.00000
86 -4.4047 2.00000
87 -4.3566 2.00000
88 -4.2703 2.00000
89 -4.2135 2.00000
90 -4.1926 2.00000
91 -4.1617 2.00000
92 -4.0661 2.00000
93 -4.0428 2.00000
94 -3.9758 2.00000
95 -3.8672 2.00000
96 -3.8315 2.00000
97 -3.7821 2.00000
98 -3.7350 2.00000
99 -3.6661 2.00000
100 -3.6076 2.00000
101 -3.5772 2.00000
102 -3.5489 2.00000
103 -3.5143 2.00000
104 -3.4693 2.00000
105 -3.4451 2.00000
106 -3.3655 2.00000
107 -3.3610 2.00000
108 -3.2208 2.00000
109 -3.1762 2.00000
110 -3.1439 2.00000
111 -3.0642 2.00000
112 -3.0117 2.00000
113 -2.9941 2.00000
114 -2.9628 2.00000
115 -2.8943 2.00000
116 -2.8384 2.00000
117 -2.7737 2.00000
118 -2.7513 2.00000
119 -2.7416 2.00000
120 -2.7218 2.00000
121 -2.6402 2.00000
122 -2.6298 2.00000
123 -2.5461 2.00000
124 -2.4956 2.00000
125 -2.3688 2.00000
126 -2.3297 2.00000
127 -2.2973 2.00000
128 -2.2263 2.00000
129 -1.9479 2.00000
130 -1.8200 2.00000
131 -1.7956 2.00000
132 -1.7144 2.00000
133 -1.6591 2.00000
134 -1.5232 2.00000
135 -1.4130 2.00000
136 -1.3946 2.00000
137 -1.2863 2.00000
138 -1.2362 2.00000
139 -1.1796 2.00000
140 -1.1150 2.00000
141 -1.0176 2.00000
142 -1.0109 2.00000
143 -0.8854 2.00000
144 -0.8335 2.00000
145 -0.7715 2.00000
146 -0.5902 2.00000
147 -0.5189 2.00000
148 -0.3262 2.00000
149 -0.2504 2.00000
150 -0.1438 2.00003
151 0.2113 2.05418
152 0.3744 1.91757
153 0.6266 0.19370
154 0.9363 -0.01093
155 1.1112 -0.00020
156 1.4211 -0.00000
157 1.5710 -0.00000
158 1.7409 -0.00000
159 1.7953 -0.00000
160 1.8965 -0.00000
161 1.9528 -0.00000
162 1.9709 -0.00000
163 2.0380 -0.00000
164 2.0842 -0.00000
165 2.2645 -0.00000
166 2.3343 -0.00000
167 2.4887 -0.00000
168 2.5643 -0.00000
169 2.6285 -0.00000
170 2.6627 -0.00000
171 2.7326 -0.00000
172 2.8915 -0.00000
173 3.0333 -0.00000
174 3.0914 -0.00000
175 3.1825 -0.00000
176 3.2176 -0.00000
177 3.3393 -0.00000
178 3.4234 -0.00000
179 3.5357 -0.00000
180 3.5416 -0.00000
181 3.6406 -0.00000
182 3.6638 -0.00000
183 3.6962 -0.00000
184 3.7648 -0.00000
185 3.8159 -0.00000
186 3.9144 -0.00000
187 4.0112 -0.00000
188 4.0344 -0.00000
189 4.0642 -0.00000
190 4.1423 -0.00000
191 4.1817 -0.00000
192 4.2695 -0.00000
193 4.2784 -0.00000
194 4.3334 -0.00000
195 4.4272 -0.00000
196 4.4833 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1110 2.00000
2 -20.9967 2.00000
3 -20.9338 2.00000
4 -20.7111 2.00000
5 -20.5635 2.00000
6 -20.4583 2.00000
7 -20.3479 2.00000
8 -20.2902 2.00000
9 -20.2476 2.00000
10 -20.0436 2.00000
11 -19.9984 2.00000
12 -19.8878 2.00000
13 -19.8008 2.00000
14 -19.7038 2.00000
15 -19.5578 2.00000
16 -16.3934 2.00000
17 -16.2616 2.00000
18 -15.7717 2.00000
19 -15.6234 2.00000
20 -13.1225 2.00000
21 -12.0621 2.00000
22 -10.7391 2.00000
23 -10.7072 2.00000
24 -10.5659 2.00000
25 -10.2843 2.00000
26 -10.2193 2.00000
27 -10.0842 2.00000
28 -9.9568 2.00000
29 -9.8941 2.00000
30 -9.7370 2.00000
31 -9.7316 2.00000
32 -9.5742 2.00000
33 -9.5002 2.00000
34 -9.3325 2.00000
35 -9.2564 2.00000
36 -9.1726 2.00000
37 -9.1014 2.00000
38 -9.0216 2.00000
39 -8.8495 2.00000
40 -8.6120 2.00000
41 -8.4939 2.00000
42 -8.4271 2.00000
43 -8.2420 2.00000
44 -8.1904 2.00000
45 -8.0271 2.00000
46 -7.8681 2.00000
47 -7.8382 2.00000
48 -7.6257 2.00000
49 -7.4757 2.00000
50 -7.4334 2.00000
51 -7.2771 2.00000
52 -7.1498 2.00000
53 -7.0870 2.00000
54 -6.8449 2.00000
55 -6.8222 2.00000
56 -6.7753 2.00000
57 -6.5191 2.00000
58 -6.4437 2.00000
59 -6.3284 2.00000
60 -6.1786 2.00000
61 -6.1277 2.00000
62 -6.0292 2.00000
63 -5.9339 2.00000
64 -5.8127 2.00000
65 -5.7541 2.00000
66 -5.6343 2.00000
67 -5.5959 2.00000
68 -5.5226 2.00000
69 -5.4925 2.00000
70 -5.4346 2.00000
71 -5.2197 2.00000
72 -5.1680 2.00000
73 -5.1307 2.00000
74 -4.9680 2.00000
75 -4.9138 2.00000
76 -4.8671 2.00000
77 -4.7920 2.00000
78 -4.7169 2.00000
79 -4.6120 2.00000
80 -4.5939 2.00000
81 -4.5617 2.00000
82 -4.5035 2.00000
83 -4.4933 2.00000
84 -4.4606 2.00000
85 -4.4534 2.00000
86 -4.4040 2.00000
87 -4.3607 2.00000
88 -4.3104 2.00000
89 -4.2823 2.00000
90 -4.1801 2.00000
91 -4.1472 2.00000
92 -4.1152 2.00000
93 -4.0765 2.00000
94 -3.9703 2.00000
95 -3.9439 2.00000
96 -3.9151 2.00000
97 -3.8278 2.00000
98 -3.7728 2.00000
99 -3.7378 2.00000
100 -3.6533 2.00000
101 -3.6221 2.00000
102 -3.5783 2.00000
103 -3.5491 2.00000
104 -3.4840 2.00000
105 -3.4145 2.00000
106 -3.3911 2.00000
107 -3.3253 2.00000
108 -3.2903 2.00000
109 -3.2552 2.00000
110 -3.2083 2.00000
111 -3.1410 2.00000
112 -3.1337 2.00000
113 -3.0703 2.00000
114 -3.0202 2.00000
115 -2.9435 2.00000
116 -2.9058 2.00000
117 -2.8692 2.00000
118 -2.7381 2.00000
119 -2.6840 2.00000
120 -2.6755 2.00000
121 -2.6314 2.00000
122 -2.6097 2.00000
123 -2.5382 2.00000
124 -2.5309 2.00000
125 -2.4729 2.00000
126 -2.4400 2.00000
127 -2.4100 2.00000
128 -2.3472 2.00000
129 -2.2617 2.00000
130 -2.2089 2.00000
131 -2.1312 2.00000
132 -1.9736 2.00000
133 -1.9096 2.00000
134 -1.8932 2.00000
135 -1.7968 2.00000
136 -1.6371 2.00000
137 -1.5971 2.00000
138 -1.5054 2.00000
139 -1.4167 2.00000
140 -1.2605 2.00000
141 -1.1783 2.00000
142 -1.1594 2.00000
143 -1.0649 2.00000
144 -1.0285 2.00000
145 -0.9752 2.00000
146 -0.9159 2.00000
147 -0.8091 2.00000
148 -0.7620 2.00000
149 -0.6724 2.00000
150 -0.4635 2.00000
151 -0.3905 2.00000
152 0.1733 2.03688
153 0.4084 1.76899
154 0.6438 0.11766
155 1.2522 -0.00000
156 1.5593 -0.00000
157 1.5710 -0.00000
158 1.6849 -0.00000
159 2.0818 -0.00000
160 2.1817 -0.00000
161 2.2268 -0.00000
162 2.4522 -0.00000
163 2.5290 -0.00000
164 2.7069 -0.00000
165 2.7729 -0.00000
166 2.9237 -0.00000
167 3.0413 -0.00000
168 3.0571 -0.00000
169 3.0826 -0.00000
170 3.1302 -0.00000
171 3.2479 -0.00000
172 3.3192 -0.00000
173 3.3795 -0.00000
174 3.4587 -0.00000
175 3.5459 -0.00000
176 3.6454 -0.00000
177 3.6592 -0.00000
178 3.7013 -0.00000
179 3.7839 -0.00000
180 3.8220 -0.00000
181 3.9159 -0.00000
182 3.9610 -0.00000
183 4.0476 -0.00000
184 4.1248 -0.00000
185 4.1620 -0.00000
186 4.2592 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24616.29375-29198.91683 24081.41205 144.62519 127.99190 36.84954
Hartree 28435.20982-24709.15818 27951.51370 60.91337 21.09653 -14.66721
E(xc) -1155.72662 -1153.62056 -1155.14909 0.28894 0.51469 0.53084
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augment -208.83260 -212.60903 -205.58571 -1.16912 -1.01460 -0.08743
Kinetic 3942.73513 3810.68296 3950.07571 -24.11392 -29.79178 -22.09860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.2278848 -20.6929495 8.4151334 0.5962268 -2.9713072 -0.8902647
in kB 13.8852224 -15.7630032 6.4102884 0.4541800 -2.2634146 -0.6781655
external PRESSURE = 1.5108359 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.954E+00 0.165E+03 0.436E+02 -.958E+00 -.167E+03 -.441E+02 -.233E+00 0.236E+01 -.129E+00 -.216E-03 0.127E-03 0.215E-04
0.403E+01 -.404E+03 -.359E+02 -.317E+01 0.404E+03 0.308E+02 -.854E+00 -.144E+00 0.511E+01 -.142E-03 -.187E-02 0.728E-03
-.117E+02 -.396E+03 0.225E+02 0.693E+01 0.395E+03 -.191E+02 0.478E+01 0.142E+01 -.334E+01 0.207E-03 -.202E-02 -.389E-03
0.123E+02 -.293E+03 0.176E+00 -.156E+02 0.285E+03 -.156E+02 0.339E+01 0.736E+01 0.154E+02 0.445E-03 -.914E-03 -.268E-03
-.335E+02 -.280E+03 -.499E+02 0.366E+02 0.272E+03 0.668E+02 -.313E+01 0.826E+01 -.169E+02 0.453E-03 0.431E-02 0.261E-03
0.663E+02 -.378E+03 0.704E+01 -.947E+02 0.401E+03 -.153E+02 0.284E+02 -.223E+02 0.828E+01 -.439E-04 -.313E-02 -.920E-03
0.649E+02 -.462E+03 -.109E+02 -.910E+02 0.484E+03 0.212E+02 0.261E+02 -.220E+02 -.103E+02 0.153E-04 -.267E-02 0.647E-04
-.137E+01 -.502E+03 0.184E+02 0.207E+02 0.529E+03 -.342E+02 -.194E+02 -.269E+02 0.158E+02 0.644E-03 -.754E-03 0.187E-03
-.455E+02 -.396E+03 0.339E+02 0.543E+02 0.385E+03 -.632E+02 -.885E+01 0.111E+02 0.292E+02 0.364E-03 -.323E-02 -.526E-03
0.207E+02 -.439E+03 0.224E+02 -.471E+02 0.461E+03 -.259E+02 0.263E+02 -.217E+02 0.346E+01 0.108E-03 -.192E-02 0.690E-03
0.203E+01 0.327E+02 0.427E+02 -.461E+01 -.496E+02 -.625E+02 0.264E+01 0.169E+02 0.198E+02 0.323E-02 0.148E-02 -.106E-02
-.364E+02 0.572E+03 -.105E+03 0.625E+02 -.580E+03 0.134E+03 -.255E+02 0.945E+01 -.289E+02 -.160E-01 0.647E-02 0.613E-02
0.677E+02 0.576E+03 0.114E+03 -.104E+03 -.583E+03 -.124E+03 0.366E+02 0.785E+01 0.958E+01 -.188E-02 0.369E-02 -.204E-01
-.196E+01 0.561E+03 0.309E+02 0.308E+02 -.567E+03 -.479E+02 -.280E+02 0.687E+01 0.167E+02 -.907E-02 -.985E-02 -.103E-01
-.358E+02 0.580E+03 -.105E+03 0.716E+02 -.590E+03 0.113E+03 -.351E+02 0.104E+02 -.734E+01 -.140E-01 -.191E-02 0.121E-01
-.615E+02 0.576E+03 0.140E+03 0.924E+02 -.585E+03 -.166E+03 -.300E+02 0.961E+01 0.255E+02 -.256E-01 -.923E-02 -.668E-02
-.358E+02 0.587E+03 -.833E+02 0.606E+02 -.600E+03 0.111E+03 -.253E+02 0.141E+02 -.281E+02 -.126E-01 0.186E-01 0.269E-01
0.118E+02 0.562E+03 0.112E+02 -.427E+02 -.569E+03 -.184E+02 0.307E+02 0.702E+01 0.721E+01 0.465E-02 -.105E-01 -.831E-02
0.381E+02 -.414E+03 0.286E+02 -.370E+02 0.413E+03 -.278E+02 -.109E+01 0.992E+00 -.845E+00 0.539E-04 -.146E-02 0.331E-04
-.647E+00 -.261E+03 0.140E+02 0.792E+00 0.261E+03 -.141E+02 -.159E+00 0.845E-01 0.101E+00 0.204E-03 0.226E-02 -.865E-03
0.524E+02 -.657E+02 0.124E+02 -.577E+02 0.660E+02 -.133E+02 0.539E+01 -.331E+00 0.881E+00 -.900E-04 0.642E-03 -.266E-03
0.462E+02 -.902E+02 0.397E+02 -.504E+02 0.888E+02 -.428E+02 0.422E+01 0.139E+01 0.309E+01 0.365E-05 -.426E-03 -.786E-04
-.221E+02 -.862E+02 0.116E+02 0.244E+02 0.911E+02 -.125E+02 -.229E+01 -.490E+01 0.970E+00 0.842E-04 0.836E-03 -.334E-03
0.893E+01 -.151E+03 0.273E+01 -.881E+01 0.156E+03 -.263E+01 -.124E+00 -.544E+01 -.977E-01 0.145E-05 -.346E-04 0.192E-05
-.222E+02 -.479E+02 0.389E+02 0.244E+02 0.441E+02 -.423E+02 -.220E+01 0.376E+01 0.340E+01 0.550E-04 0.451E-03 -.271E-03
-.992E+01 -.606E+02 -.488E+02 0.109E+02 0.592E+02 0.540E+02 -.993E+00 0.145E+01 -.520E+01 0.457E-04 0.497E-03 -.668E-05
-.305E+02 -.577E+02 -.458E+02 0.357E+02 0.582E+02 0.517E+02 -.514E+01 -.574E+00 -.588E+01 -.730E-04 -.504E-03 -.676E-04
-.305E+02 -.863E+02 0.500E+02 0.351E+02 0.874E+02 -.562E+02 -.460E+01 -.108E+01 0.610E+01 -.675E-05 -.420E-03 -.485E-04
0.302E+02 -.863E+02 -.547E+02 -.341E+02 0.868E+02 0.615E+02 0.388E+01 -.478E+00 -.682E+01 0.168E-04 -.316E-03 0.771E-04
0.174E+01 -.151E+03 -.255E+02 -.338E+01 0.158E+03 0.289E+02 0.163E+01 -.700E+01 -.336E+01 0.113E-03 -.577E-03 -.117E-03
-.495E+02 -.744E+02 -.287E+02 0.554E+02 0.748E+02 0.332E+02 -.597E+01 -.438E+00 -.450E+01 0.313E-04 -.402E-03 0.533E-04
-.565E+01 0.243E+01 -.702E+02 0.612E+01 -.231E+01 0.769E+02 -.495E+00 -.925E-01 -.670E+01 0.376E-04 0.790E-04 0.743E-04
0.504E+02 0.141E+03 0.284E+02 -.568E+02 -.146E+03 -.332E+02 0.596E+01 0.417E+01 0.442E+01 0.182E-03 -.816E-04 -.453E-03
-.580E+02 0.144E+03 0.148E+02 0.649E+02 -.149E+03 -.150E+02 -.687E+01 0.456E+01 -.233E+00 0.515E-04 -.609E-03 -.878E-03
0.621E+02 0.141E+03 -.276E+02 -.693E+02 -.146E+03 0.302E+02 0.669E+01 0.495E+01 -.239E+01 0.780E-03 0.742E-04 -.440E-03
0.685E+02 0.134E+03 -.131E+02 -.771E+02 -.138E+03 0.130E+02 0.782E+01 0.358E+01 0.396E+00 0.672E-03 0.127E-03 -.808E-05
0.525E+02 0.142E+03 -.145E+02 -.601E+02 -.147E+03 0.187E+02 0.673E+01 0.428E+01 -.371E+01 0.115E-02 0.111E-03 -.177E-02
0.451E+02 0.134E+03 0.351E+02 -.498E+02 -.138E+03 -.393E+02 0.508E+01 0.322E+01 0.472E+01 -.116E-03 -.151E-03 0.110E-02
-.592E+02 0.144E+03 -.633E+01 0.656E+02 -.149E+03 0.623E+01 -.647E+01 0.513E+01 -.134E+00 -.976E-03 -.109E-04 -.487E-04
-.118E+03 -.716E+03 -.143E+03 0.120E+03 0.717E+03 0.145E+03 -.218E+01 -.650E+00 -.186E+01 -.153E-02 -.269E-02 -.772E-04
-.766E-01 -.746E+03 0.172E+03 -.318E+00 0.747E+03 -.175E+03 0.397E+00 -.121E+01 0.268E+01 -.201E-03 -.115E-02 0.202E-03
0.121E+03 -.758E+03 -.115E+03 -.124E+03 0.759E+03 0.116E+03 0.234E+01 -.125E+01 -.120E+01 0.206E-02 -.333E-02 0.192E-03
-.129E+03 -.717E+03 -.419E+02 0.131E+03 0.718E+03 0.432E+02 -.244E+01 -.107E+01 -.134E+01 -.156E-02 -.164E-02 -.907E-03
-----------------------------------------------------------------------------------------------
0.654E+01 -.297E+02 -.398E+02 0.568E-13 0.455E-12 -.355E-13 -.644E+01 0.299E+02 0.398E+02 -.689E-01 -.555E-01 -.611E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11432 11.78203 0.68683 0.002674 0.001201 0.014784
0.02220 13.69254 4.78087 0.006469 0.009097 -0.002354
1.91080 11.76622 2.16420 0.011562 -0.012198 -0.003859
1.90874 13.78416 3.41330 -0.021331 0.020549 0.015866
0.00000 6.00516 4.68704 -0.093533 -0.731772 0.754968
1.91578 6.00516 3.44091 -0.324637 -0.405135 -0.358570
0.00000 7.85188 0.68394 0.104052 -0.253336 -0.673837
1.91578 7.85188 2.02538 -0.111666 0.254324 -0.383866
0.00000 9.78944 4.73287 0.189718 -0.328542 0.016719
1.91578 9.78944 3.39507 0.069437 -0.312916 0.129032
0.04946 11.72188 6.04918 -0.007338 0.002621 -0.005647
0.02137 13.82592 10.19501 0.000054 0.042865 -0.022249
1.94431 11.79565 7.47089 -0.015518 -0.028054 -0.007955
1.88852 13.80832 8.81624 -0.000530 0.021345 -0.003715
1.91578 6.00516 8.85954 -0.842735 0.184212 0.309623
0.00000 7.85188 6.10257 -0.079199 0.241373 -0.137755
1.91578 7.85188 7.44401 0.035952 -0.104277 -0.587766
0.00000 9.78944 10.15150 0.438285 -0.336976 0.589835
1.91578 9.78944 8.81370 0.120347 0.106552 -0.227321
3.73543 11.72197 0.72786 0.005894 0.000327 0.002068
3.87358 13.77966 4.68481 0.005396 0.035610 0.015267
5.77477 11.72146 2.05382 -0.000388 -0.006869 -0.005335
5.80629 13.65913 3.37649 0.015071 0.021926 -0.000762
3.83155 6.00516 4.68704 -0.007761 -0.347078 0.919367
5.74733 6.00516 3.44091 0.409902 -0.314790 -0.530918
3.83155 7.85188 0.68394 -0.151347 0.121005 0.146228
5.74733 7.85188 2.02538 0.059120 0.204478 -0.380761
3.83155 9.78944 4.73287 -0.158547 -0.369836 0.445050
5.74733 9.78944 3.39507 -0.109380 -0.028723 0.057871
3.78915 11.78669 5.97518 -0.016395 0.021885 0.010551
3.73317 13.76071 10.25802 -0.014108 0.010007 -0.007602
5.72267 11.66687 7.24328 0.013351 -0.005574 0.008492
5.71044 13.28291 9.02981 -0.003971 0.002254 0.016859
3.83155 6.00516 10.10567 0.086355 -1.337748 0.594724
5.74733 6.00516 8.85954 0.813934 -0.118335 -0.166645
5.74733 7.85188 7.44401 0.007605 -0.417087 -0.360580
3.83155 9.78944 10.15150 -0.372145 -0.390431 0.328706
5.74733 9.78944 8.81370 -0.238168 0.458240 -0.615935
2.08018 16.86646 7.94692 0.010108 0.010866 -0.021089
3.94913 16.85664 5.43434 -0.019938 0.097530 0.004180
1.84096 15.23392 7.86479 0.005454 -0.046025 0.004112
4.00037 15.23757 5.54195 0.005774 -0.126527 -0.039132
7.52181 15.00383 5.80892 0.003369 -0.010403 -0.008976
1.71652 15.14972 2.48958 0.001154 -0.007714 0.008565
0.04077 15.27210 0.16313 -0.003248 -0.026553 -0.002976
5.83073 15.01450 2.29807 0.006312 -0.020190 -0.018694
3.70190 15.03692 0.51626 0.000244 -0.034380 -0.029574
5.71562 11.73454 9.80644 0.066474 0.010913 0.011540
-0.07326 4.40129 5.31914 0.516776 1.203489 0.514714
1.80984 4.37788 2.92615 -0.003162 0.496924 -0.177521
1.67362 4.34505 8.56863 0.911980 0.838650 -0.397649
3.85129 4.27641 4.92891 0.718890 0.692912 0.210563
5.77205 4.37917 2.87811 0.858225 1.231691 -0.479846
3.82525 4.32969 10.53874 -0.496349 0.765455 0.081788
5.97048 4.39394 8.47468 -0.191193 0.438425 0.004310
2.39847 17.50193 6.22530 0.019813 -0.028098 0.009324
3.97723 21.21182 5.06164 -0.013598 0.007615 0.000571
2.89521 21.27549 4.88795 0.007390 0.006449 0.003382
1.54058 17.20525 5.59596 -0.005375 0.002764 -0.004894
4.43397 22.19027 4.86871 -0.004399 0.005156 0.002603
2.43204 18.60229 6.25234 -0.005301 0.005017 0.007534
4.41306 20.46550 4.38685 0.003174 0.004799 -0.005322
4.17017 20.91983 6.10155 0.002087 0.006726 0.003432
0.51898 15.05333 6.53667 -0.004843 0.000535 -0.002325
2.32425 15.26248 1.71665 0.007336 -0.007014 -0.005689
7.20503 15.30478 1.01200 0.009587 -0.001660 -0.016755
5.62423 15.87026 2.73660 -0.001637 0.002960 0.010910
4.50277 15.07041 1.10520 0.005690 -0.007276 -0.003128
5.79357 11.76216 10.80477 -0.027542 0.029821 -0.020280
6.90755 3.95022 4.80818 -0.372623 -0.550754 -0.331191
2.63398 3.86543 2.96517 0.093586 0.041802 -0.422988
0.91733 3.82486 8.83648 -0.521069 -0.109505 0.213490
2.96885 3.89536 4.87669 -0.730895 -0.338121 0.348591
5.03185 3.93434 3.28632 -0.924106 -0.730635 0.455165
3.15716 3.93884 9.91675 0.354486 -0.066751 0.435446
6.75082 3.82180 8.49990 -0.103944 0.300163 -0.237705
3.64547 17.31669 9.18352 0.002595 -0.003261 0.002332
4.01433 17.44761 3.43427 0.002310 0.005479 0.003643
0.42773 17.78987 8.72630 -0.004366 -0.010130 0.000446
5.61323 17.69859 6.26151 -0.005705 0.008661 -0.003485
-----------------------------------------------------------------------------------
total drift: 0.024999 0.083921 -0.001205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.7300667829 eV
energy without entropy= -423.7079331183 energy(sigma->0) = -423.72268889
d Force = 0.1455322E-01[ 0.823E-04, 0.290E-01] d Energy = 0.1471303E-01-0.160E-03
d Force =-0.1220731E+02[-0.123E+02,-0.122E+02] d Ewald =-0.1220743E+02 0.121E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6250943E-01 (-0.8059643E+00)
number of electron 304.9999950 magnetization
augmentation part -2.5908219 magnetization
free energy = -0.423792571784E+03 energy without entropy= -0.423771497340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2180436E-01 (-0.2413637E-01)
number of electron 304.9999950 magnetization
augmentation part -2.5903231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
0.8201
free energy = -0.423814376143E+03 energy without entropy= -0.423791325858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1335596E-02 (-0.4224535E-03)
number of electron 304.9999950 magnetization
augmentation part -2.5899748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
1.2512 1.2512
free energy = -0.423813040547E+03 energy without entropy= -0.423791334266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3010892E-03 (-0.2719363E-03)
number of electron 304.9999950 magnetization
augmentation part -2.5911448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
1.7142 1.1069 0.6221
free energy = -0.423812739458E+03 energy without entropy= -0.423788882784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7694343E-04 (-0.1243957E-03)
number of electron 304.9999950 magnetization
augmentation part -2.5906246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.0519 1.0179 1.0179 0.5323
free energy = -0.423812662515E+03 energy without entropy= -0.423790749022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2555795E-04 (-0.1751935E-04)
number of electron 304.9999950 magnetization
augmentation part -2.5903023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
2.2447 1.0916 1.0916 0.8460 0.4913
free energy = -0.423812688073E+03 energy without entropy= -0.423790340010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1507306E-04 (-0.6230988E-05)
number of electron 304.9999950 magnetization
augmentation part -2.5899392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.2327 1.1174 1.1174 0.5111 0.9242 0.9242
free energy = -0.423812703146E+03 energy without entropy= -0.423790327243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6785047E-05 (-0.6560039E-06)
number of electron 304.9999950 magnetization
augmentation part -2.5899392 magnetization
free energy = -0.423812709931E+03 energy without entropy= -0.423790435618E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.7409 2 -88.8981 3 -88.5310 4 -88.8452 5 -88.7399
6 -88.9614 7 -88.5839 8 -88.6020 9 -88.6513 10 -88.6252
11 -88.5931 12 -88.9124 13 -88.8871 14 -89.3172 15 -89.6135
16 -88.6155 17 -88.9659 18 -88.7207 19 -88.8378 20 -88.7640
21 -89.1822 22 -88.8124 23 -89.2040 24 -89.3463 25 -88.9681
26 -88.5879 27 -88.6569 28 -88.5275 29 -88.7424 30 -88.6357
31 -89.1223 32 -88.6590 33 -88.9315 34 -88.8978 35 -89.4291
36 -88.7782 37 -88.6930 38 -88.8318 39 -90.5455 40 -90.5223
41 -76.5499 42 -76.3055 43 -75.7282 44 -75.4925 45 -75.5598
46 -76.6503 47 -76.0071 48 -76.5685 49 -75.5519 50 -75.9268
51 -76.7323 52 -76.3032 53 -75.8358 54 -75.3939 55 -76.2844
56 -54.0975 57 -53.1350 58 -36.6919 59 -37.9043 60 -36.6752
61 -37.9297 62 -36.6377 63 -36.6795 64 -39.6853 65 -39.1271
66 -39.3479 67 -40.4742 68 -39.6149 69 -40.4128 70 -39.8076
71 -40.2276 72 -41.2500 73 -40.4802 74 -40.1640 75 -39.4726
76 -40.8218 77 -96.0270 78 -96.2564 79 -95.9429 80 -95.9634
E-fermi : 0.5284 XC(G=0): -5.7302 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1010 2.00000
2 -20.9862 2.00000
3 -20.9294 2.00000
4 -20.7138 2.00000
5 -20.5529 2.00000
6 -20.4761 2.00000
7 -20.3328 2.00000
8 -20.2625 2.00000
9 -20.2251 2.00000
10 -20.0960 2.00000
11 -19.9891 2.00000
12 -19.8868 2.00000
13 -19.8459 2.00000
14 -19.6888 2.00000
15 -19.6748 2.00000
16 -16.4060 2.00000
17 -16.2476 2.00000
18 -15.7279 2.00000
19 -15.6441 2.00000
20 -13.1126 2.00000
21 -12.0667 2.00000
22 -11.1254 2.00000
23 -10.7578 2.00000
24 -10.6003 2.00000
25 -10.3108 2.00000
26 -10.1914 2.00000
27 -10.0828 2.00000
28 -9.7847 2.00000
29 -9.7161 2.00000
30 -9.6656 2.00000
31 -9.5201 2.00000
32 -9.4102 2.00000
33 -9.2888 2.00000
34 -9.2108 2.00000
35 -9.1757 2.00000
36 -9.0720 2.00000
37 -9.0184 2.00000
38 -8.8345 2.00000
39 -8.7398 2.00000
40 -8.6339 2.00000
41 -8.4383 2.00000
42 -8.3991 2.00000
43 -8.3623 2.00000
44 -8.2470 2.00000
45 -8.0872 2.00000
46 -7.9021 2.00000
47 -7.7649 2.00000
48 -7.6141 2.00000
49 -7.4761 2.00000
50 -7.4146 2.00000
51 -7.3254 2.00000
52 -7.2325 2.00000
53 -7.1515 2.00000
54 -7.0126 2.00000
55 -6.7527 2.00000
56 -6.6523 2.00000
57 -6.5707 2.00000
58 -6.5595 2.00000
59 -6.4994 2.00000
60 -6.4722 2.00000
61 -6.3209 2.00000
62 -6.2468 2.00000
63 -6.0994 2.00000
64 -5.9483 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.059 26.594 -0.000 -0.000 -0.002 -0.000 -0.001 -0.004
26.594 37.114 -0.000 -0.001 -0.003 -0.000 -0.001 -0.005
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24635.35140-29231.78894 24127.15045 146.74330 129.53125 35.44401
Hartree 28463.26494-24746.38230 27994.45366 61.74976 21.58574 -14.48878
E(xc) -1155.85438 -1153.74117 -1155.23318 0.29397 0.52615 0.51961
Local -57226.25365 49948.09337-56247.68964 -183.94595 -125.23792 0.98525
n-local 1436.48512 1436.71019 1416.49904 1.27975 1.90126 -1.73269
augment -208.69809 -212.61028 -205.61306 -1.19464 -1.04269 -0.05077
Kinetic 3944.23612 3811.05613 3949.59699 -24.56489 -30.25256 -21.30853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 17.8919458 -19.3025015 8.5247559 0.3613056 -2.9887649 -0.6318941
in kB 13.6293185 -14.7038194 6.4937942 0.2752271 -2.2767131 -0.4813499
external PRESSURE = 1.8064311 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11440 11.78213 0.68705 0.001825 0.001986 0.009579
0.02240 13.69280 4.78066 -0.000756 0.001622 0.000231
1.91111 11.76622 2.16404 0.008304 -0.010537 0.002628
1.90822 13.78420 3.41356 -0.010347 0.013763 0.010403
0.00000 6.00516 4.68704 -0.093586 -0.557649 0.718480
1.91578 6.00516 3.44091 -0.316761 -0.323790 -0.357559
0.00000 7.85188 0.68394 0.104526 -0.254743 -0.672271
1.91578 7.85188 2.02538 -0.112701 0.257784 -0.377429
0.00000 9.78944 4.73287 0.188048 -0.327027 0.019258
1.91578 9.78944 3.39507 0.068978 -0.312530 0.126170
0.04908 11.72204 6.04917 -0.002459 0.001914 -0.011837
0.02155 13.82623 10.19401 -0.005902 0.043414 -0.008486
1.94405 11.79514 7.47049 -0.017245 -0.023855 -0.002151
1.88851 13.80792 8.81633 -0.000789 0.023218 -0.017566
1.91578 6.00516 8.85954 -0.819678 0.269104 0.300002
0.00000 7.85188 6.10257 -0.075633 0.248031 -0.147097
1.91578 7.85188 7.44401 0.032980 -0.103652 -0.586443
0.00000 9.78944 10.15150 0.438465 -0.337921 0.590849
1.91578 9.78944 8.81370 0.120960 0.105281 -0.230578
3.73557 11.72204 0.72803 0.005875 -0.000956 -0.003813
3.87378 13.77972 4.68416 0.000926 0.035969 0.022014
5.77477 11.72144 2.05366 0.001278 -0.004424 -0.000236
5.80652 13.65944 3.37636 0.016147 0.008667 -0.001184
3.83155 6.00516 4.68704 -0.013730 -0.271278 0.918158
5.74733 6.00516 3.44091 0.403478 -0.171285 -0.502310
3.83155 7.85188 0.68394 -0.147932 0.123576 0.139274
5.74733 7.85188 2.02538 0.056917 0.206955 -0.375453
3.83155 9.78944 4.73287 -0.159174 -0.367408 0.443891
5.74733 9.78944 3.39507 -0.108033 -0.028676 0.055536
3.78879 11.78705 5.97539 -0.009100 0.018590 0.008503
3.73268 13.76028 10.25745 -0.006297 0.015853 0.006948
5.72298 11.66652 7.24341 0.004117 -0.002002 0.007915
5.71025 13.28273 9.02995 -0.003067 0.009726 0.006965
3.83155 6.00516 10.10567 0.061296 -1.127641 0.557611
5.74733 6.00516 8.85954 0.812393 -0.088465 -0.168821
5.74733 7.85188 7.44401 0.005853 -0.416681 -0.358780
3.83155 9.78944 10.15150 -0.372171 -0.388471 0.331406
5.74733 9.78944 8.81370 -0.237305 0.456100 -0.616444
2.08020 16.86631 7.94713 0.012575 0.002298 -0.032536
3.94932 16.85675 5.43419 -0.028057 0.089458 0.007382
1.84119 15.23370 7.86459 0.005719 -0.043321 0.006698
4.00050 15.23767 5.54172 0.006625 -0.124207 -0.040684
7.52180 15.00371 5.80873 0.005882 -0.002604 -0.001777
1.71665 15.14954 2.48980 0.003815 0.001374 -0.001112
0.04090 15.27220 0.16304 -0.006770 -0.027817 0.001578
5.83078 15.01416 2.29784 0.003552 -0.000743 -0.016469
3.70199 15.03671 0.51604 0.004649 -0.036439 -0.028089
5.71725 11.73501 9.80631 0.064490 0.002800 0.013679
-0.07765 4.41500 5.32932 0.444988 0.978652 0.498165
1.81066 4.38506 2.91526 0.075305 0.361554 -0.165370
1.67819 4.34855 8.56046 0.692631 0.643072 -0.339952
3.85241 4.28209 4.93752 0.492865 0.519399 0.190854
5.76922 4.38884 2.87202 0.701753 0.992773 -0.434287
3.81217 4.34550 10.54940 -0.224644 0.658823 0.337784
5.97046 4.39516 8.47012 -0.336937 0.515870 0.011500
2.39856 17.50182 6.22528 0.017116 -0.025450 0.011062
3.97719 21.21196 5.06167 -0.012715 0.007869 0.000460
2.89522 21.27563 4.88801 0.005559 0.006046 0.003215
1.54054 17.20529 5.59590 -0.003154 0.002540 -0.003174
4.43386 22.19040 4.86876 -0.003500 0.006910 0.002242
2.43188 18.60225 6.25257 -0.004817 0.003066 0.007104
4.41305 20.46572 4.38684 0.003051 0.004211 -0.005296
4.17018 20.92000 6.10153 0.002055 0.006005 0.004211
0.51890 15.05327 6.53666 -0.007124 0.000053 -0.005026
2.32436 15.26221 1.71660 0.003066 -0.008936 -0.000119
7.20498 15.30473 1.01208 0.014669 -0.004109 -0.026624
5.62427 15.86998 2.73677 0.000868 -0.005453 0.004286
4.50296 15.07024 1.10522 -0.001522 -0.009882 -0.010326
5.79293 11.76294 10.80464 -0.027084 0.028664 -0.015217
6.91592 3.95084 4.81019 -0.299433 -0.511392 -0.273255
2.63434 3.86812 2.95178 0.011310 0.096159 -0.414659
0.91680 3.83173 8.83581 -0.332868 0.004864 0.152024
2.96725 3.89510 4.88884 -0.503091 -0.235947 0.351164
5.03404 3.93339 3.28567 -0.764313 -0.637166 0.375524
3.16722 3.93915 9.92651 0.123800 -0.181508 0.227642
6.74965 3.82730 8.49347 0.040839 0.191206 -0.237241
3.64537 17.31661 9.18341 0.006254 -0.001541 0.005971
4.01430 17.44788 3.43442 0.002905 0.006476 -0.000958
0.42791 17.78955 8.72614 -0.010132 -0.007298 0.003157
5.61298 17.69882 6.26141 0.000121 0.011111 -0.000891
-----------------------------------------------------------------------------------
total drift: 0.030121 0.083680 -0.003468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.8127099306 eV
energy without entropy= -423.7904356184 energy(sigma->0) = -423.80528516
d Force = 0.8266897E-01[ 0.747E-01, 0.907E-01] d Energy = 0.8264315E-01 0.258E-04
d Force =-0.3192351E+02[-0.319E+02,-0.319E+02] d Ewald =-0.3192397E+02 0.463E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.082643 1 .order -0.082669 -0.090651 -0.074687
(g-gl).g = 0.589E+00 g.g = 0.604E+00 gl.gl = 0.422E+00
g(Force) = 0.604E+00 g(Stress)= 0.000E+00 ortho = 0.424E-03
gamma = 1.39751
trial = 0.15004
opt step = 0.60016 (harmonic = 0.85204) maximal distance =0.06325980
next E = -423.987456 (d E = -0.25739)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.3581688E-01 (-0.7221221E+01)
number of electron 304.9999849 magnetization
augmentation part -2.5768178 magnetization
free energy = -0.423776886262E+03 energy without entropy= -0.423758118934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2100910E+00 (-0.2304102E+00)
number of electron 304.9999848 magnetization
augmentation part -2.5737326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
0.7908
free energy = -0.423986977297E+03 energy without entropy= -0.423961534938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1503310E-01 (-0.3777026E-02)
number of electron 304.9999849 magnetization
augmentation part -2.5724026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
1.2513 1.2513
free energy = -0.423971944199E+03 energy without entropy= -0.423951258987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2973141E-02 (-0.4861220E-02)
number of electron 304.9999849 magnetization
augmentation part -2.5846849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
1.6246 1.0794 0.5441
free energy = -0.423968971058E+03 energy without entropy= -0.423941149676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1674924E-02 (-0.1055671E-02)
number of electron 304.9999849 magnetization
augmentation part -2.5849771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
1.7443 1.0214 1.0214 0.5724
free energy = -0.423967296134E+03 energy without entropy= -0.423945153729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.5130424E-04 (-0.3997697E-03)
number of electron 304.9999849 magnetization
augmentation part -2.5802400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.2191 1.0126 1.0126 0.8461 0.4953
free energy = -0.423967244830E+03 energy without entropy= -0.423944012759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1576664E-03 (-0.1128011E-03)
number of electron 304.9999849 magnetization
augmentation part -2.5791769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.1952 1.0154 1.0154 1.0011 1.0011 0.5126
free energy = -0.423967402496E+03 energy without entropy= -0.423944546285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3205686E-04 (-0.1284323E-04)
number of electron 304.9999849 magnetization
augmentation part -2.5794820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.4743 1.5344 1.3214 0.9746 0.9746 0.8029 0.5098
free energy = -0.423967434553E+03 energy without entropy= -0.423944731870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8202171E-04 (-0.6907805E-05)
number of electron 304.9999849 magnetization
augmentation part -2.5794330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.5491 1.7165 0.9333 0.9333 0.5126 1.1100 1.1100 0.8857
free energy = -0.423967516575E+03 energy without entropy= -0.423944724360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4847189E-04 (-0.2291045E-05)
number of electron 304.9999849 magnetization
augmentation part -2.5793884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
2.5459 1.7660 0.9765 0.9765 1.1263 1.1263 0.5116 0.9465 0.8043
free energy = -0.423967565047E+03 energy without entropy= -0.423944809206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.4494539E-04 (-0.1564157E-05)
number of electron 304.9999849 magnetization
augmentation part -2.5794327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.6283 2.0384 0.5121 1.0930 1.0930 0.9673 0.9673 0.8749 0.9967 0.9967
free energy = -0.423967609992E+03 energy without entropy= -0.423944857634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4020147E-04 (-0.4586331E-06)
number of electron 304.9999849 magnetization
augmentation part -2.5793304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
2.7726 2.6125 1.4230 1.4230 0.5120 1.0025 1.0025 1.0049 1.0049 0.9098
0.9098
free energy = -0.423967650194E+03 energy without entropy= -0.423944903140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.8150555E-04 (-0.1185748E-05)
number of electron 304.9999849 magnetization
augmentation part -2.5793560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
3.7137 2.5460 1.5052 1.5052 1.0032 1.0032 0.9432 0.9432 0.5120 0.9295
0.9295 0.7400
free energy = -0.423967731699E+03 energy without entropy= -0.423944985541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2337116E-04 (-0.3168946E-06)
number of electron 304.9999849 magnetization
augmentation part -2.5793277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
3.9780 2.5414 1.4986 1.4986 1.0408 1.0408 0.9933 0.9933 0.5120 1.0002
1.0002 0.7999 0.7999
free energy = -0.423967755070E+03 energy without entropy= -0.423944989529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1392466E-04 (-0.2405471E-06)
number of electron 304.9999849 magnetization
augmentation part -2.5793465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
4.6776 2.5673 1.5112 1.5112 1.0586 1.0586 0.9955 0.9955 0.5120 1.0281
1.0281 0.9690 0.9690 0.8350
free energy = -0.423967768995E+03 energy without entropy= -0.423945010601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1650588E-04 (-0.1109135E-06)
number of electron 304.9999849 magnetization
augmentation part -2.5793478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
5.4634 2.6253 1.9645 1.6328 1.0791 1.0791 0.9943 0.9943 1.2354 1.2354
0.5120 1.1029 0.8752 0.8132 0.8132
free energy = -0.423967785501E+03 energy without entropy= -0.423945021564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1315870E-04 (-0.1233487E-06)
number of electron 304.9999849 magnetization
augmentation part -2.5793234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
6.2265 2.8324 2.4484 1.5327 1.5327 1.0632 1.0632 0.9873 0.9873 0.5120
1.0218 1.0218 0.8838 0.8838 0.8602 0.8602
free energy = -0.423967798660E+03 energy without entropy= -0.423945037461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3718789E-05 (-0.3224009E-07)
number of electron 304.9999849 magnetization
augmentation part -2.5793234 magnetization
free energy = -0.423967802378E+03 energy without entropy= -0.423945040026E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6994 2 -88.8565 3 -88.4870 4 -88.8029 5 -88.6913
6 -88.9185 7 -88.5385 8 -88.5513 9 -88.6017 10 -88.5780
11 -88.5480 12 -88.8710 13 -88.8425 14 -89.2759 15 -89.5345
16 -88.5622 17 -88.9078 18 -88.6754 19 -88.7892 20 -88.7198
21 -89.1422 22 -88.7682 23 -89.1624 24 -89.3175 25 -88.9186
26 -88.5367 27 -88.6027 28 -88.4904 29 -88.6943 30 -88.5940
31 -89.0811 32 -88.6147 33 -88.8875 34 -88.8430 35 -89.3874
36 -88.7329 37 -88.6456 38 -88.7865 39 -90.5134 40 -90.4901
41 -76.5091 42 -76.2659 43 -75.6907 44 -75.4533 45 -75.5160
46 -76.6192 47 -75.9616 48 -76.5270 49 -75.6606 50 -75.9624
51 -76.7148 52 -76.3461 53 -75.9115 54 -75.5256 55 -76.2986
56 -54.0668 57 -53.1448 58 -36.7038 59 -37.8706 60 -36.6915
61 -37.9001 62 -36.6451 63 -36.6888 64 -39.6450 65 -39.0822
66 -39.2994 67 -40.4367 68 -39.5650 69 -40.3764 70 -39.8525
71 -40.1940 72 -41.0682 73 -40.3531 74 -40.1168 75 -39.8726
76 -40.9655 77 -96.0008 78 -96.2312 79 -95.9202 80 -95.9402
E-fermi : 0.5761 XC(G=0): -5.7286 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0658 2.00000
2 -20.9418 2.00000
3 -20.8966 2.00000
4 -20.6953 2.00000
5 -20.5460 2.00000
6 -20.5110 2.00000
7 -20.2920 2.00000
8 -20.2764 2.00000
9 -20.2137 2.00000
10 -20.1396 2.00000
11 -19.9939 2.00000
12 -19.9695 2.00000
13 -19.9523 2.00000
14 -19.8391 2.00000
15 -19.6467 2.00000
16 -16.3833 2.00000
17 -16.2251 2.00000
18 -15.7055 2.00000
19 -15.6215 2.00000
20 -13.0788 2.00000
21 -12.0781 2.00000
22 -11.0817 2.00000
23 -10.7179 2.00000
24 -10.5617 2.00000
25 -10.2730 2.00000
26 -10.1520 2.00000
27 -10.0406 2.00000
28 -9.7414 2.00000
29 -9.6865 2.00000
30 -9.6261 2.00000
31 -9.4830 2.00000
32 -9.3738 2.00000
33 -9.2559 2.00000
34 -9.1741 2.00000
35 -9.1548 2.00000
36 -9.0543 2.00000
37 -8.9836 2.00000
38 -8.8427 2.00000
39 -8.7195 2.00000
40 -8.6281 2.00000
41 -8.4060 2.00000
42 -8.3807 2.00000
43 -8.3616 2.00000
44 -8.2216 2.00000
45 -8.1176 2.00000
46 -7.9750 2.00000
47 -7.7312 2.00000
48 -7.5896 2.00000
49 -7.5088 2.00000
50 -7.3835 2.00000
51 -7.2855 2.00000
52 -7.2136 2.00000
53 -7.1716 2.00000
54 -7.0057 2.00000
55 -6.7327 2.00000
56 -6.6545 2.00000
57 -6.5861 2.00000
58 -6.5316 2.00000
59 -6.4644 2.00000
60 -6.4336 2.00000
61 -6.2853 2.00000
62 -6.2115 2.00000
63 -6.0666 2.00000
64 -5.9144 2.00000
65 -5.8455 2.00000
66 -5.7841 2.00000
67 -5.6987 2.00000
68 -5.6429 2.00000
69 -5.5796 2.00000
70 -5.4684 2.00000
71 -5.4214 2.00000
72 -5.2678 2.00000
73 -5.1907 2.00000
74 -5.1606 2.00000
75 -5.1412 2.00000
76 -5.0671 2.00000
77 -4.9168 2.00000
78 -4.8104 2.00000
79 -4.7076 2.00000
80 -4.6105 2.00000
81 -4.5405 2.00000
82 -4.5134 2.00000
83 -4.5021 2.00000
84 -4.4736 2.00000
85 -4.4167 2.00000
86 -4.4024 2.00000
87 -4.3486 2.00000
88 -4.2805 2.00000
89 -4.2018 2.00000
90 -4.1714 2.00000
91 -4.1303 2.00000
92 -4.1137 2.00000
93 -4.0460 2.00000
94 -3.9489 2.00000
95 -3.8452 2.00000
96 -3.8078 2.00000
97 -3.7766 2.00000
98 -3.6918 2.00000
99 -3.6823 2.00000
100 -3.5893 2.00000
101 -3.5727 2.00000
102 -3.5358 2.00000
103 -3.4748 2.00000
104 -3.4421 2.00000
105 -3.4226 2.00000
106 -3.4067 2.00000
107 -3.3257 2.00000
108 -3.2961 2.00000
109 -3.1750 2.00000
110 -3.1422 2.00000
111 -3.0425 2.00000
112 -2.9997 2.00000
113 -2.9546 2.00000
114 -2.9299 2.00000
115 -2.8577 2.00000
116 -2.8030 2.00000
117 -2.7613 2.00000
118 -2.7238 2.00000
119 -2.7025 2.00000
120 -2.6873 2.00000
121 -2.6223 2.00000
122 -2.6054 2.00000
123 -2.5827 2.00000
124 -2.5331 2.00000
125 -2.3336 2.00000
126 -2.2981 2.00000
127 -2.2705 2.00000
128 -2.1720 2.00000
129 -1.8934 2.00000
130 -1.7619 2.00000
131 -1.7464 2.00000
132 -1.6626 2.00000
133 -1.6037 2.00000
134 -1.4623 2.00000
135 -1.3564 2.00000
136 -1.3348 2.00000
137 -1.2228 2.00000
138 -1.1901 2.00000
139 -1.1245 2.00000
140 -1.0551 2.00000
141 -0.9582 2.00000
142 -0.9509 2.00000
143 -0.8197 2.00000
144 -0.7813 2.00000
145 -0.7142 2.00000
146 -0.5406 2.00000
147 -0.4663 2.00000
148 -0.2764 2.00000
149 -0.1858 2.00000
150 -0.0938 2.00002
151 0.2620 2.04888
152 0.4361 1.91955
153 0.6841 0.21762
154 0.9934 -0.01197
155 1.1653 -0.00025
156 1.4752 -0.00000
157 1.6331 -0.00000
158 1.8024 -0.00000
159 1.8608 -0.00000
160 1.9501 -0.00000
161 2.0141 -0.00000
162 2.0306 -0.00000
163 2.0931 -0.00000
164 2.1360 -0.00000
165 2.3223 -0.00000
166 2.3937 -0.00000
167 2.5351 -0.00000
168 2.6195 -0.00000
169 2.6711 -0.00000
170 2.7286 -0.00000
171 2.7905 -0.00000
172 2.9454 -0.00000
173 3.0978 -0.00000
174 3.1448 -0.00000
175 3.2268 -0.00000
176 3.2595 -0.00000
177 3.3942 -0.00000
178 3.4781 -0.00000
179 3.5926 -0.00000
180 3.5983 -0.00000
181 3.6728 -0.00000
182 3.7187 -0.00000
183 3.7375 -0.00000
184 3.8442 -0.00000
185 3.8730 -0.00000
186 3.9737 -0.00000
187 4.0610 -0.00000
188 4.0779 -0.00000
189 4.0952 -0.00000
190 4.1697 -0.00000
191 4.2235 -0.00000
192 4.3134 -0.00000
193 4.3291 -0.00000
194 4.3968 -0.00000
195 4.4820 -0.00000
196 4.5348 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0654 2.00000
2 -20.9348 2.00000
3 -20.8920 2.00000
4 -20.6839 2.00000
5 -20.5581 2.00000
6 -20.5094 2.00000
7 -20.3196 2.00000
8 -20.2954 2.00000
9 -20.2267 2.00000
10 -20.0987 2.00000
11 -19.9856 2.00000
12 -19.9798 2.00000
13 -19.9509 2.00000
14 -19.8257 2.00000
15 -19.6496 2.00000
16 -16.3652 2.00000
17 -16.2339 2.00000
18 -15.7437 2.00000
19 -15.5955 2.00000
20 -13.0796 2.00000
21 -12.0780 2.00000
22 -10.6832 2.00000
23 -10.6529 2.00000
24 -10.5154 2.00000
25 -10.2347 2.00000
26 -10.1671 2.00000
27 -10.0005 2.00000
28 -9.9155 2.00000
29 -9.8784 2.00000
30 -9.7046 2.00000
31 -9.6891 2.00000
32 -9.5067 2.00000
33 -9.4497 2.00000
34 -9.2900 2.00000
35 -9.2040 2.00000
36 -9.1445 2.00000
37 -9.0582 2.00000
38 -8.9756 2.00000
39 -8.8070 2.00000
40 -8.5867 2.00000
41 -8.5112 2.00000
42 -8.4772 2.00000
43 -8.2419 2.00000
44 -8.1627 2.00000
45 -8.0261 2.00000
46 -7.9506 2.00000
47 -7.8726 2.00000
48 -7.5896 2.00000
49 -7.4657 2.00000
50 -7.3888 2.00000
51 -7.2579 2.00000
52 -7.1843 2.00000
53 -7.0695 2.00000
54 -6.8709 2.00000
55 -6.7911 2.00000
56 -6.7669 2.00000
57 -6.5052 2.00000
58 -6.4049 2.00000
59 -6.3038 2.00000
60 -6.1367 2.00000
61 -6.1026 2.00000
62 -5.9976 2.00000
63 -5.8948 2.00000
64 -5.7714 2.00000
65 -5.7115 2.00000
66 -5.5896 2.00000
67 -5.5748 2.00000
68 -5.4850 2.00000
69 -5.4528 2.00000
70 -5.3991 2.00000
71 -5.1950 2.00000
72 -5.1356 2.00000
73 -5.1022 2.00000
74 -4.9415 2.00000
75 -4.9012 2.00000
76 -4.8359 2.00000
77 -4.7629 2.00000
78 -4.7192 2.00000
79 -4.6051 2.00000
80 -4.5908 2.00000
81 -4.5749 2.00000
82 -4.5170 2.00000
83 -4.4982 2.00000
84 -4.4734 2.00000
85 -4.4477 2.00000
86 -4.3906 2.00000
87 -4.3257 2.00000
88 -4.2922 2.00000
89 -4.2462 2.00000
90 -4.2006 2.00000
91 -4.1314 2.00000
92 -4.0813 2.00000
93 -4.0439 2.00000
94 -3.9482 2.00000
95 -3.9145 2.00000
96 -3.9028 2.00000
97 -3.8379 2.00000
98 -3.7328 2.00000
99 -3.7068 2.00000
100 -3.6421 2.00000
101 -3.6085 2.00000
102 -3.5461 2.00000
103 -3.5348 2.00000
104 -3.4995 2.00000
105 -3.4081 2.00000
106 -3.3814 2.00000
107 -3.3419 2.00000
108 -3.3071 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24692.89848-29331.19795 24264.69193 152.23749 133.91355 29.84649
Hartree 28547.60409-24858.02045 28122.70280 64.21034 22.94629 -14.37594
E(xc) -1156.22099 -1154.08800 -1155.47031 0.30372 0.56259 0.48327
Local -57373.91029 50161.68897-56511.42856 -191.87001 -129.36360 4.79895
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augment -208.31105 -212.64510 -205.70835 -1.25488 -1.13059 0.07051
Kinetic 3948.66653 3811.96891 3948.03872 -25.62250 -31.66131 -18.75789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.8151823 -15.0813417 8.8312216 -0.3377611 -3.1011742 0.0598193
in kB 12.8090861 -11.4883206 6.7272466 -0.2572920 -2.3623418 0.0455678
external PRESSURE = 2.6826707 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.935E+00 -.321E+02 -.382E+02 -.227E-12 0.273E-11 -.163E-12 -.901E+00 0.322E+02 0.382E+02 -.825E-03 0.154E-02 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11466 11.78243 0.68769 0.000118 0.003534 -0.002257
0.02298 13.69356 4.78005 -0.020478 -0.021045 0.011679
1.91207 11.76621 2.16354 0.000002 -0.004685 0.021626
1.90667 13.78432 3.41434 0.024225 -0.006418 -0.004696
0.00000 6.00516 4.68704 -0.085231 0.003359 0.579695
1.91578 6.00516 3.44091 -0.291526 -0.082418 -0.349373
0.00000 7.85188 0.68394 0.106008 -0.258460 -0.667039
1.91578 7.85188 2.02538 -0.115949 0.268267 -0.357844
0.00000 9.78944 4.73287 0.183008 -0.322410 0.027076
1.91578 9.78944 3.39507 0.067445 -0.311405 0.117138
0.04792 11.72251 6.04917 0.012457 0.000918 -0.031462
0.02206 13.82714 10.19099 -0.027795 0.054310 0.041067
1.94327 11.79360 7.46926 -0.021905 -0.009688 0.015891
1.88850 13.80672 8.81662 0.000166 0.028960 -0.060018
1.91578 6.00516 8.85954 -0.751477 0.529260 0.272001
0.00000 7.85188 6.10257 -0.063988 0.269573 -0.176725
1.91578 7.85188 7.44401 0.024300 -0.101328 -0.583056
0.00000 9.78944 10.15150 0.439136 -0.340790 0.593111
1.91578 9.78944 8.81370 0.122789 0.101418 -0.240445
3.73599 11.72223 0.72854 0.006041 -0.004957 -0.021950
3.87437 13.77990 4.68222 -0.012844 0.039834 0.042017
5.77476 11.72139 2.05318 0.006224 0.001910 0.013943
5.80719 13.66036 3.37597 0.017336 -0.030234 0.000171
3.83155 6.00516 4.68704 -0.032859 -0.036185 0.909843
5.74733 6.00516 3.44091 0.387206 0.288875 -0.398682
3.83155 7.85188 0.68394 -0.136789 0.132339 0.116395
5.74733 7.85188 2.02538 0.050557 0.214520 -0.358980
3.83155 9.78944 4.73287 -0.161024 -0.360261 0.440015
5.74733 9.78944 3.39507 -0.103486 -0.028461 0.048052
3.78770 11.78813 5.97603 0.016866 0.008703 0.005086
3.73119 13.75901 10.25573 0.016719 0.032869 0.051107
5.72391 11.66548 7.24380 -0.026801 0.006353 0.005366
5.70967 13.28222 9.03036 -0.000391 0.032113 -0.023102
3.83155 6.00516 10.10567 0.008001 -0.422596 0.410602
5.74733 6.00516 8.85954 0.807007 -0.001803 -0.174439
5.74733 7.85188 7.44401 0.000195 -0.415404 -0.353095
3.83155 9.78944 10.15150 -0.372331 -0.382429 0.339829
5.74733 9.78944 8.81370 -0.234348 0.449464 -0.618247
2.08026 16.86585 7.94778 0.019631 -0.021989 -0.065475
3.94988 16.85709 5.43376 -0.050901 0.067623 0.015324
1.84190 15.23304 7.86399 0.006165 -0.038219 0.014942
4.00087 15.23798 5.54104 0.009262 -0.121403 -0.046759
7.52178 15.00332 5.80815 0.013630 0.020399 0.018895
1.71702 15.14898 2.49045 0.012352 0.026386 -0.029652
0.04128 15.27250 0.16277 -0.016773 -0.034165 0.014165
5.83092 15.01312 2.29715 -0.004409 0.055495 -0.010992
3.70225 15.03607 0.51538 0.019267 -0.044856 -0.024279
5.72213 11.73641 9.80592 0.059812 -0.022410 0.020649
-0.09083 4.45616 5.35987 0.169454 0.198458 0.415837
1.81312 4.40659 2.88261 0.297640 -0.053015 -0.150920
1.69190 4.35905 8.53595 0.060915 0.089711 -0.163463
3.85578 4.29913 4.96336 -0.130107 -0.002524 0.157354
5.76076 4.41785 2.85375 0.235588 0.215126 -0.303804
3.77293 4.39295 10.58138 0.426895 0.314349 1.123599
5.97039 4.39883 8.45644 -0.799306 0.758376 0.037158
2.39881 17.50149 6.22523 0.009458 -0.019073 0.016006
3.97706 21.21237 5.06175 -0.009804 0.008335 -0.000320
2.89526 21.27604 4.88820 -0.000184 0.004370 0.002445
1.54043 17.20543 5.59570 0.003210 0.001501 0.001395
4.43351 22.19077 4.86894 -0.000183 0.012432 0.000752
2.43141 18.60211 6.25326 -0.003132 -0.002317 0.005730
4.41300 20.46638 4.38680 0.002838 0.002081 -0.005496
4.17023 20.92048 6.10148 0.002112 0.003446 0.006483
0.51864 15.05310 6.53663 -0.013851 -0.001390 -0.013397
2.32471 15.26141 1.71647 -0.009931 -0.014751 0.016730
7.20484 15.30458 1.01232 0.030208 -0.011488 -0.056718
5.62439 15.86913 2.73727 0.008289 -0.029909 -0.015447
4.50353 15.06973 1.10528 -0.023710 -0.017706 -0.032742
5.79102 11.76526 10.80426 -0.025708 0.024982 -0.001311
6.94104 3.95271 4.81621 -0.028871 -0.328174 -0.031310
2.63539 3.87620 2.91163 -0.229939 0.264395 -0.391699
0.91519 3.85235 8.83378 0.212098 0.316288 -0.043387
2.96244 3.89430 4.92529 0.135843 0.065218 0.349925
5.04062 3.93055 3.28371 -0.293085 -0.329527 0.119655
3.19742 3.94007 9.95579 -0.445103 -0.571588 -0.370029
6.74616 3.84382 8.47418 0.501249 -0.144572 -0.240322
3.64506 17.31640 9.18310 0.017467 0.003107 0.016562
4.01422 17.44868 3.43486 0.004713 0.009731 -0.015042
0.42843 17.78860 8.72566 -0.027386 0.003053 0.012006
5.61224 17.69948 6.26111 0.017704 0.018614 0.006654
-----------------------------------------------------------------------------------
total drift: 0.033925 0.095426 0.006757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.9678023783 eV
energy without entropy= -423.9450400259 energy(sigma->0) = -423.96021493
d Force = 0.1556918E+00[ 0.873E-01, 0.224E+00] d Energy = 0.1550924E+00 0.599E-03
d Force =-0.9566809E+02[-0.956E+02,-0.958E+02] d Ewald =-0.9567957E+02 0.115E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.9643961E+00 (-0.2845554E+02)
number of electron 305.0000072 magnetization
augmentation part -2.5514787 magnetization
free energy = -0.423003402526E+03 energy without entropy= -0.422988725502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.9920235E+00 (-0.1089515E+01)
number of electron 305.0000071 magnetization
augmentation part -2.5411982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
0.7568
free energy = -0.423995426004E+03 energy without entropy= -0.423965483158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8101933E-01 (-0.1670767E-01)
number of electron 305.0000071 magnetization
augmentation part -2.5374260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
1.2443 1.2443
free energy = -0.423914406673E+03 energy without entropy= -0.423895786844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1439098E-01 (-0.3873985E-01)
number of electron 305.0000070 magnetization
augmentation part -2.5852050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
1.6404 1.0236 0.4954
free energy = -0.423900015691E+03 energy without entropy= -0.423865944855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8998308E-02 (-0.5322266E-02)
number of electron 305.0000070 magnetization
augmentation part -2.5900471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
1.6157 0.9283 0.6602 0.6602
free energy = -0.423891017382E+03 energy without entropy= -0.423868025085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3815909E-02 (-0.2127233E-02)
number of electron 305.0000070 magnetization
augmentation part -2.5782603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.1726 0.9453 0.9453 0.8554 0.4968
free energy = -0.423887201473E+03 energy without entropy= -0.423862201318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5528593E-03 (-0.8447737E-03)
number of electron 305.0000070 magnetization
augmentation part -2.5726664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.1095 0.9135 0.9135 1.1997 0.9546 0.5182
free energy = -0.423887754333E+03 energy without entropy= -0.423863911422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1348351E-03 (-0.3090814E-03)
number of electron 305.0000071 magnetization
augmentation part -2.5675981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.4407 1.5089 0.9877 0.9877 1.0982 0.6823 0.5200
free energy = -0.423887889168E+03 energy without entropy= -0.423864552323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1204969E-03 (-0.5913908E-04)
number of electron 305.0000071 magnetization
augmentation part -2.5675117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
2.4472 1.4913 1.0448 1.0448 1.1495 0.5207 0.6430 0.6430
free energy = -0.423888009665E+03 energy without entropy= -0.423864791493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4235077E-04 (-0.8324920E-05)
number of electron 305.0000071 magnetization
augmentation part -2.5683039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
2.5451 1.6340 1.6340 1.0416 1.0416 0.5172 0.8907 0.8907 0.7932
free energy = -0.423888052015E+03 energy without entropy= -0.423864665105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1812739E-03 (-0.2256842E-04)
number of electron 305.0000070 magnetization
augmentation part -2.5694195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.6773 2.0820 1.1538 1.1538 1.0690 0.9252 0.9252 0.5183 0.7281 0.7281
free energy = -0.423888233289E+03 energy without entropy= -0.423864834901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.7043199E-04 (-0.3269566E-05)
number of electron 305.0000071 magnetization
augmentation part -2.5691968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
2.7055 2.2744 0.9440 0.9440 1.0299 1.0299 1.1644 1.1644 0.5171 0.7369
0.7369
free energy = -0.423888303721E+03 energy without entropy= -0.423864864848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7810437E-04 (-0.3256036E-05)
number of electron 305.0000071 magnetization
augmentation part -2.5690497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
2.9408 2.3431 1.3004 1.3004 1.0799 1.0799 0.9917 0.9917 0.5174 0.8666
0.7490 0.7490
free energy = -0.423888381826E+03 energy without entropy= -0.423864962622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.9790236E-04 (-0.9851800E-06)
number of electron 305.0000071 magnetization
augmentation part -2.5690809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
3.5162 2.4476 1.7461 1.7461 0.9560 0.9560 1.0101 1.0101 1.0392 1.0392
0.5173 0.7377 0.7377
free energy = -0.423888479728E+03 energy without entropy= -0.423865068799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.9725732E-04 (-0.1070413E-05)
number of electron 305.0000071 magnetization
augmentation part -2.5689834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
4.2980 2.5669 1.7622 1.7622 1.0378 1.0378 0.9759 0.9759 1.1223 1.1223
0.5173 0.7515 0.7515 0.7834
free energy = -0.423888576985E+03 energy without entropy= -0.423865158858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3875087E-04 (-0.7850026E-06)
number of electron 305.0000071 magnetization
augmentation part -2.5688144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
4.4817 2.5894 1.6242 1.6242 1.0749 1.0749 1.0874 1.0874 0.9479 0.9479
0.7906 0.7906 0.5173 0.7019 0.7019
free energy = -0.423888615736E+03 energy without entropy= -0.423865191184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6127564E-05 (-0.2833063E-06)
number of electron 305.0000071 magnetization
augmentation part -2.5688144 magnetization
free energy = -0.423888621864E+03 energy without entropy= -0.423865197284E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6194 2 -88.7753 3 -88.4017 4 -88.7208 5 -88.5958
6 -88.8365 7 -88.4515 8 -88.4534 9 -88.5041 10 -88.4864
11 -88.4596 12 -88.7908 13 -88.7556 14 -89.1955 15 -89.3825
16 -88.4571 17 -88.7935 18 -88.5880 19 -88.6944 20 -88.6332
21 -89.0650 22 -88.6821 23 -89.0817 24 -89.2623 25 -88.8206
26 -88.4349 27 -88.4961 28 -88.4202 29 -88.6005 30 -88.5135
31 -89.0006 32 -88.5285 33 -88.8020 34 -88.7353 35 -89.3074
36 -88.6458 37 -88.5520 38 -88.6986 39 -90.4537 40 -90.4301
41 -76.4311 42 -76.1901 43 -75.6184 44 -75.3776 45 -75.4312
46 -76.5601 47 -75.8728 48 -76.4464 49 -75.8676 50 -76.0192
51 -76.6890 52 -76.4297 53 -76.0632 54 -75.7961 55 -76.3237
56 -54.0100 57 -53.1664 58 -36.7301 59 -37.8082 60 -36.7256
61 -37.8459 62 -36.6622 63 -36.7099 64 -39.5673 65 -38.9952
66 -39.2055 67 -40.3652 68 -39.4678 69 -40.3042 70 -39.8372
71 -40.1200 72 -40.7405 73 -40.1407 74 -40.0141 75 -40.4587
76 -41.2810 77 -95.9529 78 -96.1852 79 -95.8794 80 -95.8984
E-fermi : 0.6682 XC(G=0): -5.7294 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.8343 2.00000
4 -20.6785 2.00000
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149 -0.0912 2.00000
150 -0.0173 2.00001
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9966 2.00000
2 -20.8721 2.00000
3 -20.8300 2.00000
4 -20.7175 2.00000
5 -20.6614 2.00000
6 -20.4643 2.00000
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14 -19.7330 2.00000
15 -19.5682 2.00000
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18 -15.7032 2.00000
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20 -13.0169 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24811.87356-29535.29815 24540.34362 158.72952 140.63290 12.39367
Hartree 28719.08448-25082.94478 28378.01428 68.77527 25.08922 -16.07042
E(xc) -1156.80800 -1154.65392 -1155.81660 0.29666 0.64225 0.39921
Local -57675.86220 50596.02670-57038.89406 -204.54991 -135.44740 19.19815
n-local 1437.71161 1440.71007 1417.70024 2.56303 0.98185 -2.47447
augment -207.64669 -212.84863 -205.98265 -1.28315 -1.29198 0.38069
Kinetic 3956.84846 3813.29353 3944.62213 -26.34830 -34.43170 -12.91543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.5617038 -6.3547092 9.3474551 -1.8168631 -3.8248641 0.9114032
in kB 11.0924827 -4.8407454 7.1204912 -1.3840086 -2.9136178 0.6942679
external PRESSURE = 4.4574095 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.491E+02 -.747E+02 -.286E+02 0.549E+02 0.751E+02 0.329E+02 -.591E+01 -.438E+00 -.446E+01 -.216E-03 -.585E-04 -.163E-03
-.409E+01 0.178E+01 -.705E+02 0.441E+01 -.164E+01 0.773E+02 -.349E+00 -.117E+00 -.675E+01 -.659E-05 0.318E-06 0.473E-04
0.372E+02 0.150E+03 0.340E+02 -.407E+02 -.154E+03 -.376E+02 0.413E+01 0.453E+01 0.432E+01 -.345E-03 -.479E-03 -.281E-03
-.553E+02 0.147E+03 0.134E+02 0.609E+02 -.151E+03 -.138E+02 -.621E+01 0.449E+01 0.587E-02 0.434E-03 -.587E-03 -.107E-04
0.592E+02 0.135E+03 -.313E+02 -.637E+02 -.138E+03 0.333E+02 0.575E+01 0.374E+01 -.246E+01 -.405E-03 -.436E-03 0.241E-03
0.641E+02 0.136E+03 -.131E+02 -.693E+02 -.138E+03 0.134E+02 0.641E+01 0.331E+01 0.486E-01 -.354E-03 -.414E-03 -.738E-05
0.437E+02 0.148E+03 -.172E+02 -.483E+02 -.152E+03 0.202E+02 0.514E+01 0.433E+01 -.342E+01 -.355E-03 -.465E-03 0.181E-03
0.341E+02 0.153E+03 0.444E+02 -.392E+02 -.160E+03 -.515E+02 0.425E+01 0.555E+01 0.607E+01 -.757E-03 -.101E-02 -.991E-03
-.639E+02 0.146E+03 -.584E+01 0.730E+02 -.153E+03 0.554E+01 -.755E+01 0.556E+01 0.325E-01 -.541E-04 -.148E-03 0.732E-04
-.118E+03 -.718E+03 -.143E+03 0.121E+03 0.719E+03 0.145E+03 -.215E+01 -.612E+00 -.182E+01 0.139E-03 -.108E-02 0.301E-04
-.733E-01 -.748E+03 0.173E+03 -.326E+00 0.749E+03 -.176E+03 0.407E+00 -.118E+01 0.263E+01 -.102E-03 -.836E-03 0.209E-04
0.122E+03 -.760E+03 -.115E+03 -.124E+03 0.761E+03 0.116E+03 0.229E+01 -.119E+01 -.116E+01 -.112E-03 -.121E-02 -.987E-04
-.130E+03 -.719E+03 -.422E+02 0.132E+03 0.720E+03 0.435E+02 -.238E+01 -.103E+01 -.131E+01 -.116E-05 -.944E-03 -.429E-04
-----------------------------------------------------------------------------------------------
-.964E+01 -.356E+02 -.359E+02 -.853E-13 -.114E-11 -.284E-13 0.968E+01 0.357E+02 0.359E+02 -.144E-02 -.374E-02 -.368E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11517 11.78304 0.68898 -0.004831 0.007521 -0.032644
0.02415 13.69508 4.77881 -0.063490 -0.068567 0.036270
1.91398 11.76621 2.16255 -0.016463 0.007418 0.060692
1.90356 13.78457 3.41590 0.094800 -0.044512 -0.036054
0.00000 6.00516 4.68704 -0.029016 1.263165 0.166227
1.91578 6.00516 3.44091 -0.239600 0.366515 -0.314860
0.00000 7.85188 0.68394 0.108600 -0.265529 -0.655524
1.91578 7.85188 2.02538 -0.124042 0.292581 -0.316511
0.00000 9.78944 4.73287 0.172356 -0.311164 0.044854
1.91578 9.78944 3.39507 0.064141 -0.308460 0.098506
0.04562 11.72345 6.04916 0.041833 -0.001095 -0.069850
0.02309 13.82897 10.18495 -0.065220 0.073727 0.135935
1.94171 11.79051 7.46681 -0.033786 0.015904 0.053822
1.88847 13.80430 8.81718 -0.000297 0.036721 -0.143052
1.91578 6.00516 8.85954 -0.621769 1.058086 0.219146
0.00000 7.85188 6.10257 -0.037144 0.322606 -0.241446
1.91578 7.85188 7.44401 0.007683 -0.092739 -0.578798
0.00000 9.78944 10.15150 0.440457 -0.346036 0.597462
1.91578 9.78944 8.81370 0.126323 0.094087 -0.259756
3.73683 11.72262 0.72957 0.008390 -0.012051 -0.056236
3.87556 13.78025 4.67835 -0.041136 0.043281 0.080159
5.77474 11.72130 2.05221 0.015794 0.017265 0.044318
5.80853 13.66221 3.37519 0.021406 -0.105284 0.001949
3.83155 6.00516 4.68704 -0.076390 0.452901 0.869360
5.74733 6.00516 3.44091 0.376151 1.334486 -0.103797
3.83155 7.85188 0.68394 -0.111007 0.158968 0.062266
5.74733 7.85188 2.02538 0.038917 0.233906 -0.323249
3.83155 9.78944 4.73287 -0.165040 -0.346792 0.431802
5.74733 9.78944 3.39507 -0.093786 -0.027213 0.032272
3.78553 11.79028 5.97730 0.065686 -0.008949 -0.002775
3.72823 13.75645 10.25229 0.060973 0.060836 0.136943
5.72576 11.66340 7.24458 -0.087642 0.026856 -0.000037
5.70852 13.28118 9.03118 0.004194 0.077971 -0.082067
3.83155 6.00516 10.10567 0.034930 1.312916 -0.070977
5.74733 6.00516 8.85954 0.792618 0.148181 -0.180723
5.74733 7.85188 7.44401 -0.013980 -0.411464 -0.339483
3.83155 9.78944 10.15150 -0.373508 -0.368133 0.360193
5.74733 9.78944 8.81370 -0.227787 0.436435 -0.622100
2.08037 16.86492 7.94907 0.035121 -0.072400 -0.133838
3.95099 16.85775 5.43290 -0.099643 0.021205 0.033881
1.84331 15.23173 7.86280 0.007580 -0.025145 0.030980
4.00163 15.23861 5.53968 0.014881 -0.114306 -0.056962
7.52175 15.00254 5.80700 0.028827 0.072813 0.061083
1.71778 15.14786 2.49175 0.028745 0.077351 -0.086888
0.04204 15.27309 0.16223 -0.036412 -0.045146 0.039258
5.83121 15.01103 2.29577 -0.020217 0.170536 -0.000142
3.70279 15.03480 0.51406 0.047528 -0.058692 -0.016911
5.73190 11.73921 9.80514 0.050967 -0.072715 0.040754
-0.11719 4.53846 5.42096 -0.525759 -1.786174 0.129048
1.81805 4.44966 2.81731 0.718064 -0.877332 -0.186361
1.71933 4.38005 8.48692 -1.111766 -0.888043 0.231846
3.86252 4.33322 5.01504 -1.197335 -1.050799 0.167585
5.74383 4.47588 2.81722 -0.648199 -1.569295 -0.085693
3.69445 4.48784 10.64533 0.843614 -0.830021 2.406800
5.97024 4.40616 8.42908 -1.823435 1.291081 0.108233
2.39930 17.50085 6.22512 -0.004857 -0.005386 0.026420
3.97681 21.21319 5.06191 -0.004779 0.010423 -0.000070
2.89533 21.27687 4.88857 -0.011334 0.001646 0.001067
1.54022 17.20569 5.59531 0.016317 -0.000175 0.010882
4.43282 22.19152 4.86929 0.006237 0.023576 -0.001997
2.43047 18.60185 6.25464 0.000319 -0.012859 0.003048
4.41292 20.46770 4.38673 0.002535 -0.001732 -0.005740
4.17033 20.92145 6.10138 0.002342 -0.001219 0.011177
0.51812 15.05275 6.53658 -0.027053 -0.004192 -0.029876
2.32541 15.25981 1.71621 -0.035248 -0.026025 0.050148
7.20454 15.30428 1.01281 0.061061 -0.025680 -0.116190
5.62464 15.86744 2.73829 0.023309 -0.078621 -0.054876
4.50469 15.06872 1.10541 -0.067289 -0.033192 -0.076812
5.78721 11.76990 10.80350 -0.023816 0.017762 0.022951
6.99129 3.95644 4.82825 0.607841 0.316495 0.724167
2.63751 3.89236 2.83133 -0.692443 0.616637 -0.350201
0.91197 3.89358 8.82974 1.219597 0.805723 -0.473806
2.95283 3.89270 4.99818 1.246920 0.645992 0.318479
5.05377 3.92488 3.27981 0.582625 0.381521 -0.449234
3.25781 3.94192 10.01434 -0.840536 -1.229746 -1.074408
6.73917 3.87687 8.43560 1.536148 -0.856523 -0.265624
3.64444 17.31597 9.18249 0.040507 0.012405 0.036785
4.01406 17.45030 3.43576 0.007175 0.017531 -0.042051
0.42948 17.78671 8.72470 -0.059772 0.023905 0.029270
5.61076 17.70081 6.26052 0.052316 0.034473 0.021585
-----------------------------------------------------------------------------------
total drift: 0.031749 0.089390 0.012125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.8886218638 eV
energy without entropy= -423.8651972835 energy(sigma->0) = -423.88081367
d Force =-0.7656760E-01[-0.328E+00, 0.175E+00] d Energy =-0.7918051E-01 0.261E-02
d Force =-0.1904685E+03[-0.190E+03,-0.191E+03] d Ewald =-0.1905266E+03 0.581E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2062273E+00 (-0.1224496E+02)
number of electron 304.9999882 magnetization
augmentation part -2.5626410 magnetization
free energy = -0.423682388442E+03 energy without entropy= -0.423654664244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3461506E+00 (-0.3834713E+00)
number of electron 304.9999881 magnetization
augmentation part -2.5498443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
0.8198
free energy = -0.424028539091E+03 energy without entropy= -0.424007299965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2522604E-01 (-0.6284218E-02)
number of electron 304.9999882 magnetization
augmentation part -2.5558564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
1.1563 1.4489
free energy = -0.424003313053E+03 energy without entropy= -0.423978935190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8655718E-02 (-0.4660801E-02)
number of electron 304.9999882 magnetization
augmentation part -2.5727353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
1.8765 1.0438 0.7408
free energy = -0.423994657335E+03 energy without entropy= -0.423976163711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1984133E-02 (-0.2762841E-02)
number of electron 304.9999882 magnetization
augmentation part -2.5818554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
2.0095 0.8458 0.8458 0.5792
free energy = -0.423996641468E+03 energy without entropy= -0.423971515625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3695935E-03 (-0.3087162E-03)
number of electron 304.9999882 magnetization
augmentation part -2.5773562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.2108 1.0662 1.0662 0.8881 0.4962
free energy = -0.423996271875E+03 energy without entropy= -0.423973169307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1794875E-03 (-0.1180172E-03)
number of electron 304.9999882 magnetization
augmentation part -2.5748624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.1982 1.1752 1.1752 0.9966 0.9966 0.5143
free energy = -0.423996451362E+03 energy without entropy= -0.423973629064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1743139E-03 (-0.1571698E-04)
number of electron 304.9999882 magnetization
augmentation part -2.5740358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.4744 1.7705 1.1112 1.1112 1.0298 0.7908 0.5234
free energy = -0.423996625676E+03 energy without entropy= -0.423973306166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2157078E-03 (-0.2152861E-04)
number of electron 304.9999882 magnetization
augmentation part -2.5733321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.4192 1.4945 1.1534 1.1534 1.0017 0.7998 0.7998 0.5249
free energy = -0.423996841384E+03 energy without entropy= -0.423973786738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5536386E-04 (-0.7506536E-05)
number of electron 304.9999882 magnetization
augmentation part -2.5738083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.4568 1.9086 1.0037 1.0037 1.0227 1.0227 0.5244 0.9098 0.8991
free energy = -0.423996896748E+03 energy without entropy= -0.423973828202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.7430869E-04 (-0.3715126E-05)
number of electron 304.9999882 magnetization
augmentation part -2.5738962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
2.6716 2.0201 1.1722 1.1722 1.0094 1.0094 0.5246 0.8857 0.9401 0.9401
free energy = -0.423996971056E+03 energy without entropy= -0.423973914917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1472263E-03 (-0.3044495E-05)
number of electron 304.9999882 magnetization
augmentation part -2.5737695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
3.0354 2.4634 1.3938 1.3938 0.9182 0.9182 0.9526 0.9526 0.5245 0.9516
0.7910
free energy = -0.423997118283E+03 energy without entropy= -0.423974061840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1019024E-03 (-0.1846802E-05)
number of electron 304.9999882 magnetization
augmentation part -2.5738904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
3.4184 2.4463 1.3977 1.3977 0.9955 0.9955 0.8931 0.8931 0.5247 1.0031
0.8993 0.7795
free energy = -0.423997220185E+03 energy without entropy= -0.423974192469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3400456E-04 (-0.2075021E-05)
number of electron 304.9999882 magnetization
augmentation part -2.5741251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
3.5062 2.4322 0.9902 0.9902 1.3167 1.3167 0.5245 0.9609 0.9609 0.9936
0.8440 0.7824 0.7824
free energy = -0.423997254190E+03 energy without entropy= -0.423974224931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1047635E-04 (-0.3691663E-06)
number of electron 304.9999882 magnetization
augmentation part -2.5740942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
4.0968 2.4802 1.5734 0.9513 0.9513 1.2759 1.2759 0.9436 0.9436 0.5246
1.0109 0.9340 0.9340 0.7858
free energy = -0.423997264666E+03 energy without entropy= -0.423974232802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3081650E-04 (-0.4062333E-06)
number of electron 304.9999882 magnetization
augmentation part -2.5740065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
4.7501 2.5883 1.8051 1.4023 1.4023 0.9790 0.9790 0.9019 0.9019 0.9558
0.9558 1.0374 0.5246 0.7782 0.7782
free energy = -0.423997295482E+03 energy without entropy= -0.423974259167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1758806E-04 (-0.2085945E-06)
number of electron 304.9999882 magnetization
augmentation part -2.5739746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
5.1426 2.6233 1.8423 1.3692 1.3692 0.9975 0.9975 1.1478 1.1478 0.9805
0.9805 0.5246 0.9791 0.7626 0.8296 0.8296
free energy = -0.423997313070E+03 energy without entropy= -0.423974278089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8623498E-05 (-0.1239898E-06)
number of electron 304.9999882 magnetization
augmentation part -2.5739746 magnetization
free energy = -0.423997321694E+03 energy without entropy= -0.423974288506E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6711 2 -88.8279 3 -88.4570 4 -88.7740 5 -88.6576
6 -88.8892 7 -88.5077 8 -88.5167 9 -88.5674 10 -88.5458
11 -88.5169 12 -88.8427 13 -88.8119 14 -89.2476 15 -89.4806
16 -88.5253 17 -88.8677 18 -88.6446 19 -88.7559 20 -88.6894
21 -89.1150 22 -88.7379 23 -89.1341 24 -89.2978 25 -88.8842
26 -88.5012 27 -88.5653 28 -88.4654 29 -88.6613 30 -88.5656
31 -89.0528 32 -88.5844 33 -88.8574 34 -88.8051 35 -89.3590
36 -88.7020 37 -88.6128 38 -88.7556 39 -90.4923 40 -90.4689
41 -76.4817 42 -76.2393 43 -75.6652 44 -75.4266 45 -75.4862
46 -76.5983 47 -75.9305 48 -76.4986 49 -75.7335 50 -75.9837
51 -76.7043 52 -76.3751 53 -75.9638 54 -75.6188 55 -76.3080
56 -54.0470 57 -53.1523 58 -36.7130 59 -37.8486 60 -36.7034
61 -37.8810 62 -36.6510 63 -36.6960 64 -39.6177 65 -39.0517
66 -39.2664 67 -40.4116 68 -39.5310 69 -40.3512 70 -39.8605
71 -40.1687 72 -40.9492 73 -40.2727 74 -40.0812 75 -40.1164
76 -41.0711 77 -95.9840 78 -96.2151 79 -95.9059 80 -95.9256
E-fermi : 0.6086 XC(G=0): -5.7159 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0417 2.00000
2 -20.9166 2.00000
3 -20.8746 2.00000
4 -20.6857 2.00000
5 -20.5930 2.00000
6 -20.4828 2.00000
7 -20.3087 2.00000
8 -20.2646 2.00000
9 -20.1893 2.00000
10 -20.1803 2.00000
11 -20.1680 2.00000
12 -20.0411 2.00000
13 -19.9273 2.00000
14 -19.8066 2.00000
15 -19.6181 2.00000
16 -16.3690 2.00000
17 -16.2109 2.00000
18 -15.6913 2.00000
19 -15.6072 2.00000
20 -13.0568 2.00000
21 -12.0868 2.00000
22 -11.0519 2.00000
23 -10.6906 2.00000
24 -10.5364 2.00000
25 -10.2497 2.00000
26 -10.1261 2.00000
27 -10.0157 2.00000
28 -9.7130 2.00000
29 -9.6643 2.00000
30 -9.5918 2.00000
31 -9.4576 2.00000
32 -9.3506 2.00000
33 -9.2353 2.00000
34 -9.1602 2.00000
35 -9.1316 2.00000
36 -9.0414 2.00000
37 -8.9633 2.00000
38 -8.8532 2.00000
39 -8.7093 2.00000
40 -8.6351 2.00000
41 -8.4004 2.00000
42 -8.3694 2.00000
43 -8.3483 2.00000
44 -8.2024 2.00000
45 -8.1464 2.00000
46 -7.9994 2.00000
47 -7.7082 2.00000
48 -7.5716 2.00000
49 -7.5223 2.00000
50 -7.3634 2.00000
51 -7.2593 2.00000
52 -7.2129 2.00000
53 -7.1622 2.00000
54 -6.9930 2.00000
55 -6.7165 2.00000
56 -6.6584 2.00000
57 -6.5873 2.00000
58 -6.5066 2.00000
59 -6.4391 2.00000
60 -6.4051 2.00000
61 -6.2610 2.00000
62 -6.1878 2.00000
63 -6.0445 2.00000
64 -5.8926 2.00000
65 -5.8224 2.00000
66 -5.7844 2.00000
67 -5.6775 2.00000
68 -5.6298 2.00000
69 -5.5616 2.00000
70 -5.4536 2.00000
71 -5.4038 2.00000
72 -5.2515 2.00000
73 -5.1876 2.00000
74 -5.1482 2.00000
75 -5.1272 2.00000
76 -5.0516 2.00000
77 -4.9070 2.00000
78 -4.8029 2.00000
79 -4.6834 2.00000
80 -4.6007 2.00000
81 -4.5423 2.00000
82 -4.5105 2.00000
83 -4.5028 2.00000
84 -4.4799 2.00000
85 -4.4234 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 -0.000 -0.000 -0.002 -0.000 -0.001 -0.004
26.582 37.097 -0.000 -0.001 -0.003 -0.000 -0.001 -0.005
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-0.002 -0.003 -0.000 0.000 4.274 -0.000 0.001 7.969
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-0.001 -0.001 0.000 7.967 0.001 0.000 14.866 0.001
-0.004 -0.005 -0.000 0.001 7.969 -0.000 0.001 14.868
total augmentation occupancy for first ion, spin component: 1
5.414 -2.027 -0.001 0.163 -0.059 0.004 -0.049 0.026
-2.027 0.913 0.001 -0.109 0.080 -0.003 0.024 -0.027
-0.001 0.001 2.756 -0.009 0.019 -0.606 0.000 -0.005
0.163 -0.109 -0.009 2.776 0.178 0.000 -0.615 -0.051
-0.059 0.080 0.019 0.178 2.898 -0.005 -0.051 -0.658
0.004 -0.003 -0.606 0.000 -0.005 0.141 0.000 0.002
-0.049 0.024 0.000 -0.615 -0.051 0.000 0.146 0.016
0.026 -0.027 -0.005 -0.051 -0.658 0.002 0.016 0.161
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24733.49009-29401.20315 24360.48698 155.20552 136.63411 24.70922
Hartree 28606.82680-24936.01311 28211.71439 65.85994 23.78788 -14.67403
E(xc) -1156.44803 -1154.30507 -1155.61030 0.30542 0.58939 0.45551
Local -57477.79326 50311.54672-56694.90495 -196.78991 -131.85377 8.79161
n-local 1437.00133 1438.76455 1416.88566 1.94668 1.42006 -2.17760
augment -208.05761 -212.69786 -205.79211 -1.27923 -1.19028 0.16937
Kinetic 3951.64312 3812.49146 3946.89187 -26.08815 -32.64498 -16.83013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.0229194 -12.0559885 9.0320270 -0.8397404 -3.2575864 0.4439402
in kB 12.2055741 -9.1837359 6.8802115 -0.6396783 -2.4814899 0.3381746
external PRESSURE = 3.3006832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.358E+02 0.165E+02 -.217E+02 0.366E+02 -.165E+02 0.219E+02 -.793E+00 0.177E-01 -.250E+00 -.781E-05 -.566E-04 -.166E-04
-.209E+01 -.537E+02 0.369E+02 0.295E+01 0.528E+02 -.382E+02 -.901E+00 0.870E+00 0.128E+01 -.496E-05 0.444E-04 0.378E-04
0.165E+01 0.207E+02 -.144E+02 -.165E+01 -.209E+02 0.139E+02 -.418E-02 0.268E+00 0.521E+00 0.322E-05 -.479E-04 -.832E-05
-.852E+00 -.538E+02 -.404E+02 0.543E+00 0.542E+02 0.420E+02 0.359E+00 -.404E+00 -.159E+01 -.473E-05 0.636E-04 -.126E-04
-.103E+02 0.171E+03 0.350E+01 0.952E+01 -.171E+03 -.637E+01 0.735E+00 -.986E-01 0.332E+01 0.150E-04 -.366E-03 -.285E-04
0.109E+01 0.172E+03 0.435E+01 -.158E+01 -.171E+03 -.148E+01 0.216E+00 -.122E+01 -.321E+01 -.672E-04 -.351E-03 0.362E-05
-.262E+01 0.224E+03 0.231E+02 0.279E+01 -.223E+03 -.223E+02 -.561E-01 -.152E+01 -.150E+01 -.180E-04 -.127E-03 0.930E-05
0.550E+01 0.180E+03 0.103E+02 -.575E+01 -.180E+03 -.103E+02 0.129E+00 0.493E+00 -.375E+00 -.209E-04 -.167E-03 0.245E-04
-.116E+01 0.104E+03 -.785E+01 0.151E+01 -.104E+03 0.730E+01 -.169E+00 -.250E+00 0.588E+00 0.221E-06 -.853E-04 0.550E-05
-.317E+01 0.107E+03 -.842E+01 0.355E+01 -.107E+03 0.927E+01 -.310E+00 -.647E+00 -.746E+00 -.948E-05 -.878E-04 0.862E-05
-.540E+01 0.235E+02 0.170E+01 0.448E+01 -.228E+02 -.232E+01 0.940E+00 -.688E+00 0.580E+00 0.308E-05 -.449E-04 0.134E-04
-.329E+01 -.924E+02 0.419E+02 0.304E+01 0.918E+02 -.429E+02 0.215E+00 0.634E+00 0.109E+01 0.951E-05 0.681E-04 -.860E-06
-.410E+01 0.200E+02 0.532E+01 0.415E+01 -.203E+02 -.625E+01 -.789E-01 0.318E+00 0.955E+00 -.381E-05 -.379E-04 0.569E-05
-.554E+01 -.533E+02 -.198E+02 0.457E+01 0.511E+02 0.254E+02 0.965E+00 0.232E+01 -.568E+01 0.488E-05 0.718E-04 -.338E-04
0.264E+02 0.185E+03 -.112E+02 -.236E+02 -.181E+03 0.144E+02 -.349E+01 -.346E+01 -.286E+01 0.474E-04 0.155E-04 -.924E-05
-.231E+01 0.169E+03 -.118E+02 0.220E+01 -.169E+03 0.116E+02 0.532E-01 0.104E+01 -.531E-01 0.145E-04 -.157E-03 -.227E-04
-.274E+02 0.178E+03 0.170E+02 0.260E+02 -.179E+03 -.171E+02 0.144E+01 0.824E+00 -.478E+00 -.171E-04 -.109E-03 -.148E-04
-.272E+02 0.139E+03 -.153E+01 0.269E+02 -.139E+03 0.117E+01 0.729E+00 0.248E+00 0.960E+00 -.984E-05 -.778E-04 -.211E-06
-.180E+01 0.114E+03 0.180E+02 0.161E+01 -.115E+03 -.164E+02 0.309E+00 0.507E+00 -.186E+01 -.415E-05 -.683E-04 -.967E-05
0.338E+02 0.254E+02 -.246E+02 -.350E+02 -.250E+02 0.246E+02 0.120E+01 -.383E+00 0.309E-01 0.915E-05 -.460E-04 -.200E-04
0.321E+01 -.377E+02 0.149E+02 -.393E+01 0.350E+02 -.191E+02 0.699E+00 0.278E+01 0.421E+01 0.508E-05 0.743E-04 0.445E-04
-.130E+01 0.258E+02 -.356E+02 0.161E+01 -.259E+02 0.361E+02 -.294E+00 0.813E-01 -.522E+00 -.392E-05 -.524E-04 -.106E-04
-.887E+01 -.539E+02 -.422E+02 0.838E+01 0.517E+02 0.459E+02 0.515E+00 0.220E+01 -.373E+01 -.119E-05 0.181E-04 0.718E-05
0.212E+01 0.142E+03 -.525E+02 -.255E+01 -.143E+03 0.464E+02 0.388E+00 0.105E+01 0.698E+01 -.338E-04 -.989E-04 -.104E-03
-.391E+01 0.168E+03 0.716E+01 0.444E+01 -.167E+03 -.433E+01 -.149E+00 -.139E+00 -.314E+01 0.637E-04 -.323E-03 -.470E-04
0.250E+01 0.186E+03 0.831E+00 -.266E+01 -.186E+03 -.827E+00 0.386E-01 0.422E+00 0.946E-01 0.207E-04 -.161E-03 0.108E-04
-.565E+01 0.183E+03 0.881E+01 0.577E+01 -.183E+03 -.889E+01 -.784E-01 0.677E+00 -.270E+00 0.192E-04 -.177E-03 0.971E-05
0.124E+01 0.128E+03 -.273E+02 -.153E+01 -.128E+03 0.268E+02 0.136E+00 -.661E+00 0.100E+01 -.252E-06 -.795E-04 0.113E-05
0.339E+01 0.107E+03 -.119E+02 -.376E+01 -.107E+03 0.127E+02 0.268E+00 -.480E-01 -.788E+00 0.923E-05 -.872E-04 -.225E-05
0.555E+01 0.200E+02 0.210E+01 -.450E+01 -.204E+02 -.223E+01 -.102E+01 0.474E+00 0.130E+00 -.434E-05 -.360E-04 0.179E-04
0.713E+01 -.962E+02 0.584E+02 -.647E+01 0.939E+02 -.596E+02 -.626E+00 0.227E+01 0.125E+01 -.106E-04 0.744E-04 0.301E-04
0.381E+01 0.126E+02 0.443E+02 -.400E+01 -.130E+02 -.441E+02 0.147E+00 0.479E+00 -.148E+00 0.515E-05 -.455E-04 0.166E-04
0.356E+01 -.207E+03 0.823E+02 -.278E+01 0.206E+03 -.808E+02 -.773E+00 0.454E+00 -.151E+01 -.347E-05 -.290E-04 -.101E-05
-.979E+01 0.180E+03 0.441E+01 0.909E+01 -.181E+03 -.783E+01 0.698E+00 0.824E+00 0.369E+01 0.429E-04 -.172E-03 0.572E-04
-.233E+02 0.190E+03 -.235E+02 0.206E+02 -.186E+03 0.251E+02 0.344E+01 -.335E+01 -.181E+01 -.530E-04 0.489E-04 0.722E-04
0.278E+02 0.183E+03 0.201E+02 -.261E+02 -.183E+03 -.187E+02 -.164E+01 -.251E+00 -.173E+01 0.146E-04 -.108E-03 -.647E-05
0.278E+02 0.134E+03 0.235E+01 -.273E+02 -.134E+03 -.323E+01 -.860E+00 -.174E+00 0.123E+01 0.983E-05 -.462E-04 -.107E-04
0.123E+01 0.164E+03 0.434E+02 -.123E+01 -.166E+03 -.439E+02 -.235E+00 0.235E+01 -.131E+00 0.383E-05 -.513E-04 0.960E-05
0.404E+01 -.404E+03 -.358E+02 -.317E+01 0.405E+03 0.307E+02 -.842E+00 -.144E+00 0.504E+01 -.964E-05 0.224E-03 0.486E-04
-.117E+02 -.397E+03 0.224E+02 0.685E+01 0.396E+03 -.191E+02 0.474E+01 0.143E+01 -.332E+01 0.859E-05 0.159E-03 0.183E-04
0.120E+02 -.294E+03 0.365E+00 -.153E+02 0.286E+03 -.158E+02 0.332E+01 0.747E+01 0.155E+02 0.160E-04 0.231E-03 -.103E-04
-.335E+02 -.281E+03 -.499E+02 0.366E+02 0.273E+03 0.668E+02 -.308E+01 0.838E+01 -.169E+02 0.211E-07 0.199E-03 0.552E-04
0.663E+02 -.380E+03 0.674E+01 -.947E+02 0.402E+03 -.149E+02 0.284E+02 -.223E+02 0.823E+01 -.161E-04 0.176E-03 0.213E-04
0.646E+02 -.463E+03 -.104E+02 -.905E+02 0.485E+03 0.206E+02 0.260E+02 -.220E+02 -.102E+02 -.193E-04 0.225E-03 0.151E-05
-.130E+01 -.503E+03 0.180E+02 0.206E+02 0.530E+03 -.336E+02 -.194E+02 -.268E+02 0.156E+02 0.467E-04 0.301E-03 -.521E-04
-.453E+02 -.397E+03 0.342E+02 0.541E+02 0.386E+03 -.635E+02 -.882E+01 0.110E+02 0.293E+02 0.569E-06 0.126E-03 -.158E-04
0.205E+02 -.440E+03 0.224E+02 -.467E+02 0.462E+03 -.259E+02 0.262E+02 -.216E+02 0.349E+01 -.556E-04 0.229E-03 -.373E-04
0.130E+01 0.319E+02 0.426E+02 -.331E+01 -.491E+02 -.624E+02 0.206E+01 0.172E+02 0.198E+02 0.125E-04 -.969E-04 -.397E-04
-.321E+02 0.573E+03 -.103E+03 0.530E+02 -.580E+03 0.136E+03 -.209E+02 0.693E+01 -.327E+02 0.309E-05 -.448E-03 -.302E-03
0.677E+02 0.580E+03 0.108E+03 -.103E+03 -.587E+03 -.119E+03 0.356E+02 0.691E+01 0.108E+02 0.392E-05 0.156E-03 0.310E-03
-.342E+01 0.571E+03 0.333E+02 0.308E+02 -.580E+03 -.519E+02 -.278E+02 0.889E+01 0.186E+02 0.192E-03 0.246E-03 -.298E-03
-.307E+02 0.585E+03 -.100E+03 0.643E+02 -.596E+03 0.108E+03 -.341E+02 0.103E+02 -.739E+01 -.298E-03 0.169E-03 -.198E-04
-.588E+02 0.581E+03 0.139E+03 0.861E+02 -.590E+03 -.167E+03 -.274E+02 0.827E+01 0.276E+02 -.363E-04 -.569E-04 0.558E-04
-.321E+02 0.585E+03 -.870E+02 0.530E+02 -.595E+03 0.122E+03 -.202E+02 0.100E+02 -.330E+02 0.877E-04 -.338E-03 0.193E-03
0.179E+02 0.567E+03 0.557E+01 -.503E+02 -.573E+03 -.132E+02 0.312E+02 0.659E+01 0.767E+01 -.711E-04 0.268E-03 -.379E-04
0.381E+02 -.415E+03 0.286E+02 -.370E+02 0.414E+03 -.277E+02 -.111E+01 0.105E+01 -.845E+00 -.105E-04 0.247E-03 0.577E-04
-.634E+00 -.262E+03 0.140E+02 0.781E+00 0.261E+03 -.141E+02 -.154E+00 0.146E+00 0.955E-01 0.184E-04 -.585E-03 0.286E-03
0.524E+02 -.659E+02 0.124E+02 -.578E+02 0.662E+02 -.133E+02 0.540E+01 -.328E+00 0.881E+00 -.162E-04 -.171E-03 0.701E-04
0.462E+02 -.904E+02 0.397E+02 -.504E+02 0.891E+02 -.427E+02 0.422E+01 0.138E+01 0.309E+01 -.311E-04 0.627E-04 -.133E-04
-.221E+02 -.864E+02 0.116E+02 0.244E+02 0.913E+02 -.125E+02 -.229E+01 -.490E+01 0.969E+00 0.841E-05 -.248E-03 0.101E-03
0.899E+01 -.151E+03 0.267E+01 -.888E+01 0.156E+03 -.256E+01 -.116E+00 -.543E+01 -.106E+00 -.116E-04 0.112E-03 0.229E-04
-.222E+02 -.481E+02 0.389E+02 0.244E+02 0.443E+02 -.423E+02 -.221E+01 0.376E+01 0.341E+01 0.161E-04 -.978E-04 0.239E-04
-.993E+01 -.608E+02 -.489E+02 0.109E+02 0.593E+02 0.541E+02 -.995E+00 0.146E+01 -.521E+01 0.853E-05 -.948E-04 0.745E-04
-.304E+02 -.579E+02 -.459E+02 0.355E+02 0.585E+02 0.517E+02 -.513E+01 -.575E+00 -.587E+01 -.108E-04 0.312E-04 -.903E-05
-.304E+02 -.864E+02 0.500E+02 0.350E+02 0.875E+02 -.561E+02 -.457E+01 -.108E+01 0.608E+01 -.156E-04 0.390E-04 0.156E-04
0.301E+02 -.865E+02 -.545E+02 -.339E+02 0.869E+02 0.612E+02 0.386E+01 -.469E+00 -.679E+01 0.247E-04 0.505E-04 -.388E-04
0.174E+01 -.152E+03 -.256E+02 -.334E+01 0.158E+03 0.289E+02 0.162E+01 -.695E+01 -.336E+01 0.583E-05 0.547E-04 -.426E-05
-.492E+02 -.746E+02 -.286E+02 0.551E+02 0.750E+02 0.330E+02 -.593E+01 -.438E+00 -.448E+01 -.562E-04 0.342E-04 -.431E-04
-.470E+01 0.203E+01 -.704E+02 0.508E+01 -.190E+01 0.771E+02 -.406E+00 -.107E+00 -.673E+01 -.320E-05 -.148E-04 -.211E-04
0.427E+02 0.147E+03 0.325E+02 -.474E+02 -.152E+03 -.367E+02 0.490E+01 0.451E+01 0.447E+01 0.774E-04 0.131E-03 0.286E-04
-.564E+02 0.146E+03 0.140E+02 0.625E+02 -.150E+03 -.143E+02 -.647E+01 0.453E+01 -.838E-01 -.123E-03 0.214E-03 0.203E-04
0.605E+02 0.138E+03 -.300E+02 -.660E+02 -.141E+03 0.323E+02 0.613E+01 0.419E+01 -.246E+01 -.258E-04 0.609E-04 -.364E-04
0.659E+02 0.135E+03 -.132E+02 -.723E+02 -.138E+03 0.133E+02 0.694E+01 0.343E+01 0.169E+00 -.120E-03 0.720E-04 -.121E-04
0.472E+02 0.146E+03 -.164E+02 -.530E+02 -.151E+03 0.199E+02 0.576E+01 0.437E+01 -.357E+01 0.111E-03 0.169E-03 -.617E-04
0.400E+02 0.146E+03 0.419E+02 -.456E+02 -.152E+03 -.483E+02 0.487E+01 0.473E+01 0.574E+01 0.727E-04 0.996E-04 0.358E-04
-.620E+02 0.145E+03 -.606E+01 0.700E+02 -.151E+03 0.586E+01 -.711E+01 0.540E+01 -.390E-01 0.816E-04 0.230E-04 -.450E-04
-.118E+03 -.717E+03 -.143E+03 0.120E+03 0.718E+03 0.145E+03 -.216E+01 -.627E+00 -.183E+01 -.606E-04 0.611E-03 0.320E-04
-.751E-01 -.747E+03 0.173E+03 -.322E+00 0.748E+03 -.176E+03 0.403E+00 -.119E+01 0.265E+01 0.792E-05 0.489E-03 -.328E-04
0.122E+03 -.759E+03 -.115E+03 -.124E+03 0.760E+03 0.116E+03 0.231E+01 -.122E+01 -.117E+01 0.675E-04 0.653E-03 0.702E-04
-.129E+03 -.718E+03 -.421E+02 0.132E+03 0.719E+03 0.434E+02 -.240E+01 -.105E+01 -.132E+01 -.184E-04 0.543E-03 0.295E-04
-----------------------------------------------------------------------------------------------
-.247E+01 -.333E+02 -.374E+02 -.568E-13 0.227E-12 0.121E-12 0.250E+01 0.334E+02 0.374E+02 -.115E-03 0.144E-02 0.467E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11484 11.78264 0.68814 -0.001579 0.005027 -0.012953
0.02339 13.69409 4.77962 -0.035727 -0.038665 0.020819
1.91274 11.76621 2.16320 -0.005504 0.000253 0.034792
1.90559 13.78441 3.41488 0.049948 -0.019549 -0.014505
0.00000 6.00516 4.68704 -0.071851 0.422425 0.457457
1.91578 6.00516 3.44091 -0.273762 0.079629 -0.340050
0.00000 7.85188 0.68394 0.106990 -0.260954 -0.663235
1.91578 7.85188 2.02538 -0.118453 0.276262 -0.343810
0.00000 9.78944 4.73287 0.179423 -0.318743 0.032932
1.91578 9.78944 3.39507 0.066366 -0.310386 0.110726
0.04712 11.72283 6.04917 0.022086 0.001272 -0.044479
0.02242 13.82778 10.18889 -0.037243 0.060209 0.070373
1.94273 11.79252 7.46841 -0.024510 0.001432 0.029459
1.88849 13.80588 8.81681 -0.000399 0.030529 -0.088139
1.91578 6.00516 8.85954 -0.705168 0.712866 0.253254
0.00000 7.85188 6.10257 -0.055165 0.286558 -0.198518
1.91578 7.85188 7.44401 0.018371 -0.098898 -0.581277
0.00000 9.78944 10.15150 0.439613 -0.342626 0.594666
1.91578 9.78944 8.81370 0.124072 0.098885 -0.247231
3.73628 11.72237 0.72890 0.006256 -0.007450 -0.034856
3.87479 13.78002 4.68088 -0.023741 0.040999 0.053796
5.77475 11.72136 2.05284 0.009627 0.007228 0.024484
5.80765 13.66101 3.37570 0.018278 -0.057366 0.001274
3.83155 6.00516 4.68704 -0.047154 0.131160 0.899357
5.74733 6.00516 3.44091 0.380016 0.633319 -0.310305
3.83155 7.85188 0.68394 -0.128327 0.140110 0.098771
5.74733 7.85188 2.02538 0.046350 0.220673 -0.346946
3.83155 9.78944 4.73287 -0.162338 -0.355381 0.437232
5.74733 9.78944 3.39507 -0.100197 -0.028064 0.042664
3.78694 11.78888 5.97647 0.034151 0.001996 0.002856
3.73016 13.75812 10.25454 0.032061 0.041480 0.080676
5.72455 11.66476 7.24407 -0.049134 0.013413 0.003179
5.70927 13.28186 9.03065 0.001379 0.047986 -0.044053
3.83155 6.00516 10.10567 -0.005468 0.132505 0.274020
5.74733 6.00516 8.85954 0.802519 0.054328 -0.177509
5.74733 7.85188 7.44401 -0.004176 -0.414187 -0.348815
3.83155 9.78944 10.15150 -0.372583 -0.377740 0.346324
5.74733 9.78944 8.81370 -0.232154 0.444981 -0.619566
2.08030 16.86552 7.94823 0.025007 -0.039445 -0.089275
3.95026 16.85732 5.43346 -0.067870 0.051496 0.021776
1.84239 15.23258 7.86358 0.006505 -0.033708 0.020428
4.00114 15.23820 5.54057 0.011239 -0.119283 -0.050264
7.52177 15.00305 5.80775 0.018841 0.037995 0.033428
1.71728 15.14859 2.49090 0.018013 0.044320 -0.049894
0.04154 15.27270 0.16258 -0.023534 -0.037873 0.022880
5.83102 15.01239 2.29667 -0.009738 0.095305 -0.007228
3.70244 15.03563 0.51492 0.029212 -0.049968 -0.021808
5.72553 11.73739 9.80565 0.056181 -0.039727 0.026646
-0.09999 4.48476 5.38110 -0.061441 -0.430826 0.330289
1.81483 4.42156 2.85991 0.448639 -0.341955 -0.159374
1.70144 4.36635 8.51891 -0.362663 -0.270887 -0.028913
3.85812 4.31098 4.98133 -0.529191 -0.366898 0.151364
5.75488 4.43802 2.84106 -0.081241 -0.374795 -0.219006
3.74565 4.42593 10.60361 0.714321 0.012702 1.643795
5.97034 4.40138 8.44693 -1.139399 0.936290 0.059211
2.39898 17.50127 6.22519 0.004105 -0.014118 0.019423
3.97697 21.21265 5.06180 -0.007836 0.008981 -0.000787
2.89528 21.27633 4.88833 -0.004089 0.003441 0.001936
1.54036 17.20552 5.59556 0.007809 0.000976 0.004684
4.43327 22.19103 4.86906 0.002068 0.016328 -0.000228
2.43108 18.60202 6.25374 -0.001944 -0.006050 0.004771
4.41297 20.46684 4.38678 0.002720 0.000794 -0.005614
4.17027 20.92082 6.10145 0.002187 0.001852 0.008052
0.51846 15.05298 6.53662 -0.018439 -0.002328 -0.019146
2.32495 15.26085 1.71638 -0.018811 -0.018642 0.028360
7.20473 15.30447 1.01249 0.040973 -0.016405 -0.077489
5.62448 15.86854 2.73763 0.013561 -0.046895 -0.029211
4.50393 15.06938 1.10533 -0.038767 -0.023079 -0.048075
5.78970 11.76688 10.80399 -0.024914 0.022535 0.007647
6.95851 3.95401 4.82039 0.189641 -0.142693 0.195718
2.63613 3.88182 2.88372 -0.393908 0.384782 -0.376578
0.91407 3.86668 8.83238 0.576296 0.506472 -0.188386
2.95910 3.89374 4.95062 0.547295 0.271007 0.342910
5.04519 3.92858 3.28236 0.024874 -0.094226 -0.071704
3.21841 3.94071 9.97614 -0.702718 -0.848253 -0.716967
6.74373 3.85531 8.46077 0.843155 -0.385846 -0.245776
3.64484 17.31625 9.18289 0.025587 0.006000 0.023421
4.01416 17.44924 3.43518 0.004794 0.012711 -0.024010
0.42880 17.78794 8.72533 -0.039374 0.010435 0.018208
5.61173 17.69994 6.26091 0.029983 0.023961 0.011927
-----------------------------------------------------------------------------------
total drift: 0.033084 0.090974 0.011684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -423.9973216940 eV
energy without entropy= -423.9742885064 energy(sigma->0) = -423.98964396
d Force = 0.1084846E+00[ 0.313E-02, 0.214E+00] d Energy = 0.1086998E+00-0.215E-03
d Force = 0.1241317E+03[ 0.124E+03, 0.124E+03] d Ewald = 0.1241451E+03-0.134E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2094973E-01 (-0.2076577E+01)
number of electron 305.0000015 magnetization
augmentation part -2.5732819 magnetization
free energy = -0.424018262797E+03 energy without entropy= -0.423995881358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5810315E-01 (-0.6589867E-01)
number of electron 305.0000015 magnetization
augmentation part -2.5762244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
0.8120
free energy = -0.424076365947E+03 energy without entropy= -0.424052479006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3324761E-02 (-0.1361788E-02)
number of electron 305.0000015 magnetization
augmentation part -2.5731897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
1.2333 1.2333
free energy = -0.424073041186E+03 energy without entropy= -0.424050408619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1141877E-02 (-0.8453785E-03)
number of electron 305.0000015 magnetization
augmentation part -2.5782410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
1.8556 1.0764 0.6996
free energy = -0.424071899309E+03 energy without entropy= -0.424047141921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1241305E-03 (-0.3252872E-03)
number of electron 305.0000015 magnetization
augmentation part -2.5790579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.0440 0.9180 0.7115 0.7115
free energy = -0.424072023440E+03 energy without entropy= -0.424049591237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2441588E-04 (-0.5891431E-04)
number of electron 305.0000015 magnetization
augmentation part -2.5773597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.2358 1.0359 1.0359 0.7745 0.5034
free energy = -0.424071999024E+03 energy without entropy= -0.424048503055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2012882E-04 (-0.4277847E-04)
number of electron 305.0000015 magnetization
augmentation part -2.5758171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.2637 1.1579 1.1579 0.8862 0.8862 0.5013
free energy = -0.424072019153E+03 energy without entropy= -0.424048833512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5375194E-05 (-0.3391762E-05)
number of electron 305.0000015 magnetization
augmentation part -2.5758171 magnetization
free energy = -0.424072024528E+03 energy without entropy= -0.424048962473E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6549 2 -88.8127 3 -88.4393 4 -88.7578 5 -88.6434
6 -88.8750 7 -88.4910 8 -88.4957 9 -88.5477 10 -88.5271
11 -88.4991 12 -88.8260 13 -88.7940 14 -89.2309 15 -89.4521
16 -88.5056 17 -88.8460 18 -88.6268 19 -88.7368 20 -88.6702
21 -89.0984 22 -88.7204 23 -89.1180 24 -89.2878 25 -88.8664
26 -88.4762 27 -88.5443 28 -88.4533 29 -88.6428 30 -88.5488
31 -89.0348 32 -88.5659 33 -88.8391 34 -88.7732 35 -89.3311
36 -88.6813 37 -88.5916 38 -88.7363 39 -90.4877 40 -90.4674
41 -76.4725 42 -76.2279 43 -75.6520 44 -75.4118 45 -75.4743
46 -76.5835 47 -75.9164 48 -76.4806 49 -75.7725 50 -75.9786
51 -76.7129 52 -76.3761 53 -75.9818 54 -75.6562 55 -76.3419
56 -54.0456 57 -53.1599 58 -36.7219 59 -37.8462 60 -36.7124
61 -37.8805 62 -36.6567 63 -36.7028 64 -39.6111 65 -39.0441
66 -39.2626 67 -40.4092 68 -39.5204 69 -40.3379 70 -39.8654
71 -40.2455 72 -41.0034 73 -40.3248 74 -40.0528 75 -39.9048
76 -40.8708 77 -95.9771 78 -96.2094 79 -95.8993 80 -95.9219
E-fermi : 0.6270 XC(G=0): -5.7254 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0254 2.00000
2 -20.9444 2.00000
3 -20.8638 2.00000
4 -20.6958 2.00000
5 -20.5678 2.00000
6 -20.4741 2.00000
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8 -20.2521 2.00000
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11 -20.1553 2.00000
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16 -16.3639 2.00000
17 -16.2037 2.00000
18 -15.6866 2.00000
19 -15.5998 2.00000
20 -13.0570 2.00000
21 -12.0943 2.00000
22 -11.0340 2.00000
23 -10.6731 2.00000
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26 -10.1120 2.00000
27 -9.9986 2.00000
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31 -9.4450 2.00000
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70 -5.4461 2.00000
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105 -3.4036 2.00000
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108 -3.2967 2.00000
109 -3.1695 2.00000
110 -3.1329 2.00000
111 -3.0270 2.00000
112 -2.9841 2.00000
113 -2.9197 2.00000
114 -2.9046 2.00000
115 -2.8330 2.00000
116 -2.7989 2.00000
117 -2.7691 2.00000
118 -2.7219 2.00000
119 -2.6670 2.00000
120 -2.6606 2.00000
121 -2.6117 2.00000
122 -2.5903 2.00000
123 -2.5517 2.00000
124 -2.5174 2.00000
125 -2.3002 2.00000
126 -2.2545 2.00000
127 -2.2254 2.00000
128 -2.1237 2.00000
129 -1.8470 2.00000
130 -1.7120 2.00000
131 -1.7004 2.00000
132 -1.6183 2.00000
133 -1.5577 2.00000
134 -1.4133 2.00000
135 -1.3105 2.00000
136 -1.2830 2.00000
137 -1.1703 2.00000
138 -1.1509 2.00000
139 -1.0761 2.00000
140 -1.0047 2.00000
141 -0.9095 2.00000
142 -0.8984 2.00000
143 -0.7628 2.00000
144 -0.7375 2.00000
145 -0.6661 2.00000
146 -0.5024 2.00000
147 -0.4210 2.00000
148 -0.2358 2.00000
149 -0.1332 2.00000
150 -0.0509 2.00002
151 0.3063 2.04581
152 0.4870 1.91982
153 0.7304 0.24157
154 1.0394 -0.01302
155 1.2089 -0.00031
156 1.5208 -0.00000
157 1.6833 -0.00000
158 1.8521 -0.00000
159 1.9129 -0.00000
160 1.9921 -0.00000
161 2.0564 -0.00000
162 2.0867 -0.00000
163 2.1386 -0.00000
164 2.1786 -0.00000
165 2.3709 -0.00000
166 2.4411 -0.00000
167 2.5730 -0.00000
168 2.6614 -0.00000
169 2.7070 -0.00000
170 2.7810 -0.00000
171 2.8372 -0.00000
172 2.9890 -0.00000
173 3.1490 -0.00000
174 3.1774 -0.00000
175 3.2615 -0.00000
176 3.2912 -0.00000
177 3.4403 -0.00000
178 3.5240 -0.00000
179 3.6299 -0.00000
180 3.6491 -0.00000
181 3.6962 -0.00000
182 3.7516 -0.00000
183 3.7779 -0.00000
184 3.9023 -0.00000
185 3.9235 -0.00000
186 4.0220 -0.00000
187 4.0807 -0.00000
188 4.1142 -0.00000
189 4.1286 -0.00000
190 4.1858 -0.00000
191 4.2648 -0.00000
192 4.3433 -0.00000
193 4.3741 -0.00000
194 4.4520 -0.00000
195 4.5246 -0.00000
196 4.5728 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0249 2.00000
2 -20.9369 2.00000
3 -20.8593 2.00000
4 -20.6836 2.00000
5 -20.5818 2.00000
6 -20.4724 2.00000
7 -20.3680 2.00000
8 -20.2554 2.00000
9 -20.1820 2.00000
10 -20.1632 2.00000
11 -20.1410 2.00000
12 -20.0939 2.00000
13 -19.9150 2.00000
14 -19.7852 2.00000
15 -19.6093 2.00000
16 -16.3460 2.00000
17 -16.2123 2.00000
18 -15.7242 2.00000
19 -15.5745 2.00000
20 -13.0578 2.00000
21 -12.0942 2.00000
22 -10.6361 2.00000
23 -10.6073 2.00000
24 -10.4709 2.00000
25 -10.1944 2.00000
26 -10.1289 2.00000
27 -9.9437 2.00000
28 -9.8876 2.00000
29 -9.8410 2.00000
30 -9.6738 2.00000
31 -9.6518 2.00000
32 -9.4539 2.00000
33 -9.4093 2.00000
34 -9.2541 2.00000
35 -9.1622 2.00000
36 -9.1271 2.00000
37 -9.0228 2.00000
38 -8.9393 2.00000
39 -8.7809 2.00000
40 -8.6172 2.00000
41 -8.5145 2.00000
42 -8.4822 2.00000
43 -8.2462 2.00000
44 -8.1346 2.00000
45 -8.0544 2.00000
46 -7.9622 2.00000
47 -7.8436 2.00000
48 -7.5592 2.00000
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50 -7.3514 2.00000
51 -7.2377 2.00000
52 -7.1780 2.00000
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54 -6.8887 2.00000
55 -6.7586 2.00000
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63 -5.8657 2.00000
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65 -5.6810 2.00000
66 -5.5650 2.00000
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69 -5.4204 2.00000
70 -5.3685 2.00000
71 -5.1804 2.00000
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73 -5.0794 2.00000
74 -4.9263 2.00000
75 -4.8852 2.00000
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77 -4.7439 2.00000
78 -4.7236 2.00000
79 -4.6485 2.00000
80 -4.5854 2.00000
81 -4.5493 2.00000
82 -4.5301 2.00000
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85 -4.4485 2.00000
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87 -4.2985 2.00000
88 -4.2740 2.00000
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90 -4.2084 2.00000
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100 -3.6467 2.00000
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110 -3.1862 2.00000
111 -3.0975 2.00000
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115 -2.8968 2.00000
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120 -2.6157 2.00000
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133 -1.8228 2.00000
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148 -0.6619 2.00000
149 -0.5696 2.00000
150 -0.3663 2.00000
151 -0.2840 2.00000
152 0.2609 2.02658
153 0.5165 1.79511
154 0.7661 0.08364
155 1.3583 -0.00000
156 1.6286 -0.00000
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158 1.7851 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24753.85936-29449.67871 24426.74829 157.10697 137.84807 18.26998
Hartree 28639.98695-24987.08105 28270.93518 66.79469 24.53117 -15.69941
E(xc) -1156.49632 -1154.34961 -1155.59675 0.30599 0.60271 0.43278
Local -57533.86771 50411.65583-56819.38737 -199.69654 -133.60609 14.41756
n-local 1437.18757 1439.46598 1417.32257 2.01719 1.41654 -2.13766
augment -207.91071 -212.74457 -205.90422 -1.28369 -1.21645 0.26350
Kinetic 3953.25420 3812.72665 3945.19258 -26.14694 -33.23068 -15.48624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.3738288 -10.6449966 8.6707621 -0.9023371 -3.6547288 0.0605029
in kB 11.7111247 -8.1089028 6.6050154 -0.6873618 -2.7840159 0.0460885
external PRESSURE = 3.4024124 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.633E+00 -.262E+03 0.140E+02 0.782E+00 0.262E+03 -.141E+02 -.151E+00 0.155E+00 0.974E-01 0.301E-05 0.461E-02 -.199E-03
0.524E+02 -.659E+02 0.124E+02 -.578E+02 0.662E+02 -.133E+02 0.540E+01 -.328E+00 0.881E+00 -.646E-04 0.122E-02 -.588E-04
0.462E+02 -.905E+02 0.397E+02 -.504E+02 0.891E+02 -.427E+02 0.422E+01 0.138E+01 0.309E+01 -.102E-03 0.718E-04 -.789E-04
-.221E+02 -.864E+02 0.116E+02 0.244E+02 0.914E+02 -.125E+02 -.229E+01 -.490E+01 0.969E+00 0.103E-03 0.163E-02 -.666E-04
0.901E+01 -.151E+03 0.266E+01 -.890E+01 0.157E+03 -.255E+01 -.113E+00 -.543E+01 -.107E+00 -.853E-05 0.646E-03 -.104E-03
-.222E+02 -.481E+02 0.389E+02 0.244E+02 0.444E+02 -.423E+02 -.221E+01 0.376E+01 0.341E+01 0.212E-04 0.103E-02 -.435E-04
-.994E+01 -.608E+02 -.488E+02 0.109E+02 0.594E+02 0.541E+02 -.996E+00 0.146E+01 -.521E+01 0.174E-04 0.115E-02 -.167E-04
-.305E+02 -.579E+02 -.459E+02 0.356E+02 0.585E+02 0.518E+02 -.514E+01 -.574E+00 -.588E+01 -.110E-03 -.199E-03 -.134E-03
-.305E+02 -.864E+02 0.501E+02 0.351E+02 0.875E+02 -.562E+02 -.458E+01 -.107E+01 0.609E+01 -.447E-04 -.205E-03 0.190E-03
0.301E+02 -.865E+02 -.546E+02 -.340E+02 0.870E+02 0.613E+02 0.387E+01 -.469E+00 -.681E+01 -.867E-04 -.184E-03 0.106E-03
0.178E+01 -.152E+03 -.257E+02 -.340E+01 0.159E+03 0.290E+02 0.163E+01 -.697E+01 -.338E+01 -.143E-04 -.165E-03 0.667E-04
-.492E+02 -.746E+02 -.287E+02 0.552E+02 0.750E+02 0.331E+02 -.594E+01 -.441E+00 -.448E+01 -.227E-03 -.248E-03 -.157E-03
-.442E+01 0.189E+01 -.704E+02 0.478E+01 -.175E+01 0.772E+02 -.381E+00 -.115E+00 -.675E+01 -.154E-03 -.923E-04 -.384E-03
0.408E+02 0.149E+03 0.335E+02 -.451E+02 -.153E+03 -.377E+02 0.464E+01 0.456E+01 0.449E+01 -.156E-02 -.332E-02 -.158E-02
-.570E+02 0.147E+03 0.138E+02 0.635E+02 -.151E+03 -.141E+02 -.663E+01 0.468E+01 -.400E-01 -.383E-03 -.119E-02 0.449E-03
0.612E+02 0.137E+03 -.311E+02 -.670E+02 -.141E+03 0.335E+02 0.624E+01 0.416E+01 -.258E+01 -.231E-03 -.222E-02 -.575E-03
0.665E+02 0.136E+03 -.133E+02 -.731E+02 -.139E+03 0.135E+02 0.703E+01 0.352E+01 0.119E+00 0.111E-02 -.343E-03 0.510E-03
0.460E+02 0.147E+03 -.171E+02 -.514E+02 -.151E+03 0.205E+02 0.556E+01 0.437E+01 -.356E+01 0.213E-03 -.120E-02 0.889E-04
0.364E+02 0.147E+03 0.414E+02 -.408E+02 -.152E+03 -.468E+02 0.426E+01 0.457E+01 0.541E+01 -.164E-02 -.435E-02 -.324E-02
-.605E+02 0.144E+03 -.574E+01 0.673E+02 -.149E+03 0.544E+01 -.670E+01 0.504E+01 0.197E-01 0.155E-02 -.349E-02 -.188E-03
-.118E+03 -.718E+03 -.143E+03 0.120E+03 0.718E+03 0.145E+03 -.216E+01 -.626E+00 -.184E+01 0.549E-03 0.576E-03 -.183E-03
-.910E-01 -.748E+03 0.173E+03 -.304E+00 0.749E+03 -.176E+03 0.398E+00 -.119E+01 0.265E+01 0.932E-04 0.152E-02 0.228E-03
0.122E+03 -.759E+03 -.115E+03 -.124E+03 0.761E+03 0.116E+03 0.232E+01 -.122E+01 -.118E+01 -.671E-03 0.155E-02 -.291E-03
-.129E+03 -.718E+03 -.420E+02 0.132E+03 0.719E+03 0.434E+02 -.241E+01 -.105E+01 -.133E+01 0.378E-03 0.150E-02 -.198E-03
-----------------------------------------------------------------------------------------------
-.495E+01 -.335E+02 -.366E+02 0.853E-13 -.227E-12 0.121E-12 0.498E+01 0.337E+02 0.366E+02 -.318E-02 -.918E-01 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11494 11.78284 0.68833 -0.001297 0.006265 -0.016203
0.02334 13.69410 4.77951 -0.036072 -0.035692 0.025608
1.91315 11.76621 2.16328 -0.005687 0.002452 0.036231
1.90529 13.78428 3.41513 0.055753 -0.015970 -0.023605
0.00000 6.00516 4.68704 -0.064057 0.608009 0.408434
1.91578 6.00516 3.44091 -0.262026 0.098344 -0.363726
0.00000 7.85188 0.68394 0.107851 -0.262665 -0.659831
1.91578 7.85188 2.02538 -0.120736 0.282256 -0.334188
0.00000 9.78944 4.73287 0.178299 -0.316678 0.035357
1.91578 9.78944 3.39507 0.064729 -0.310946 0.106923
0.04677 11.72307 6.04875 0.021973 -0.002091 -0.044765
0.02232 13.82878 10.18807 -0.037907 0.040205 0.068802
1.94212 11.79179 7.46808 -0.025865 0.003631 0.029975
1.88847 13.80557 8.81614 -0.000484 0.016309 -0.077546
1.91578 6.00516 8.85954 -0.674461 0.789367 0.239567
0.00000 7.85188 6.10257 -0.050322 0.298217 -0.212825
1.91578 7.85188 7.44401 0.019082 -0.098491 -0.580053
0.00000 9.78944 10.15150 0.439382 -0.344074 0.595344
1.91578 9.78944 8.81370 0.124219 0.096844 -0.249405
3.73654 11.72239 0.72883 0.005289 -0.006628 -0.037897
3.87486 13.78048 4.68043 -0.024272 0.015000 0.042725
5.77483 11.72140 2.05283 0.011648 0.007210 0.025272
5.80815 13.66093 3.37552 0.011937 -0.054564 -0.004384
3.83155 6.00516 4.68704 -0.060077 0.169264 0.906324
5.74733 6.00516 3.44091 0.373315 0.777903 -0.273674
3.83155 7.85188 0.68394 -0.125432 0.151469 0.078158
5.74733 7.85188 2.02538 0.043814 0.225390 -0.339039
3.83155 9.78944 4.73287 -0.163038 -0.351320 0.435775
5.74733 9.78944 3.39507 -0.097737 -0.028528 0.040085
3.78673 11.78942 5.97680 0.034298 0.000191 0.001219
3.72974 13.75788 10.25444 0.035026 0.026243 0.070794
5.72455 11.66437 7.24429 -0.051777 0.017736 0.001563
5.70900 13.28205 9.03044 0.001479 0.046448 -0.045193
3.83155 6.00516 10.10567 -0.010036 0.465844 0.214169
5.74733 6.00516 8.85954 0.747567 0.317627 -0.125237
5.74733 7.85188 7.44401 -0.007124 -0.406334 -0.344780
3.83155 9.78944 10.15150 -0.372574 -0.373896 0.354236
5.74733 9.78944 8.81370 -0.230600 0.443433 -0.623500
2.08056 16.86494 7.94771 0.019651 -0.044813 -0.070522
3.94991 16.85796 5.43345 -0.051225 -0.000701 0.015135
1.84280 15.23195 7.86348 0.008826 -0.011739 0.010924
4.00142 15.23725 5.53978 0.010709 -0.043625 -0.035031
7.52193 15.00321 5.80778 0.005584 0.039604 0.017199
1.71763 15.14872 2.49076 0.004343 0.038821 -0.028691
0.04151 15.27250 0.16266 -0.006141 -0.022707 0.002410
5.83100 15.01277 2.29627 -0.001524 0.057078 -0.018132
3.70284 15.03486 0.51440 0.018223 -0.035131 -0.018664
5.72842 11.73770 9.80571 0.054190 -0.034998 0.016210
-0.10697 4.50081 5.39902 -0.172093 -0.731612 0.259093
1.82018 4.42888 2.84256 0.158666 -0.193514 -0.148474
1.70476 4.36896 8.50671 -0.241921 -0.215993 -0.069109
3.85487 4.31588 4.99530 -0.347278 -0.330237 0.156075
5.75001 4.44868 2.83015 -0.249515 -0.666734 -0.151014
3.73316 4.44913 10.63435 0.122508 -0.871531 1.020209
5.95978 4.41181 8.44082 -0.317390 0.114565 0.030869
2.39914 17.50098 6.22535 -0.006107 -0.002516 0.013301
3.97684 21.21294 5.06183 -0.001824 0.008789 0.001192
2.89526 21.27656 4.88844 -0.007758 0.003273 0.001386
1.54038 17.20559 5.59551 0.010921 0.000025 0.007045
4.43312 22.19136 4.86914 0.001842 0.016051 -0.000249
2.43083 18.60190 6.25412 -0.000584 -0.011059 0.005447
4.41298 20.46717 4.38671 0.001193 0.002510 -0.003621
4.17031 20.92107 6.10150 0.001603 0.001934 0.006143
0.51816 15.05287 6.53643 -0.006075 -0.002901 -0.005246
2.32495 15.26029 1.71658 -0.006109 -0.016164 0.011493
7.20504 15.30425 1.01189 0.025229 -0.014659 -0.050416
5.62466 15.86770 2.73760 0.006948 -0.012929 -0.014153
4.50386 15.06892 1.10491 -0.028669 -0.023332 -0.041685
5.78854 11.76821 10.80388 -0.024042 0.020997 0.019908
6.97248 3.95360 4.82513 0.289742 -0.042122 0.324184
2.63301 3.88930 2.86071 -0.119908 0.213557 -0.355321
0.91861 3.88139 8.82965 0.432995 0.372970 -0.130368
2.96182 3.89586 4.97152 0.389241 0.208479 0.319194
5.04862 3.92633 3.28074 0.191166 0.039941 -0.183216
3.22661 3.93332 9.98376 -0.114721 -0.296886 -0.023378
6.74982 3.85978 8.44911 0.077010 0.141622 -0.274538
3.64493 17.31620 9.18296 0.021609 0.005438 0.019261
4.01417 17.44975 3.43517 0.002833 0.013450 -0.021145
0.42869 17.78758 8.72526 -0.032889 0.007452 0.014225
5.61165 17.70048 6.26088 0.026657 0.021570 0.011361
-----------------------------------------------------------------------------------
total drift: 0.027531 0.090604 0.008913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.0720245281 eV
energy without entropy= -424.0489624735 energy(sigma->0) = -424.06433718
d Force = 0.7457488E-01[ 0.456E-01, 0.104E+00] d Energy = 0.7470283E-01-0.128E-03
d Force =-0.3815659E+02[-0.382E+02,-0.381E+02] d Ewald =-0.3815505E+02-0.154E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.074703 1 .order -0.074575 -0.103567 -0.045583
(g-gl).g = 0.690E+00 g.g = 0.547E+00 gl.gl = 0.604E+00
g(Force) = 0.547E+00 g(Stress)= 0.000E+00 ortho =-0.533E-02
gamma = 1.14364
trial = 0.19149
opt step = 0.34203 (harmonic = 0.34203) maximal distance =0.05491284
next E = -424.089814 (d E = -0.09249)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1476881E-01 (-0.1284164E+01)
number of electron 305.0000071 magnetization
augmentation part -2.5760441 magnetization
free energy = -0.424057250346E+03 energy without entropy= -0.424034580146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3545893E-01 (-0.4029333E-01)
number of electron 305.0000071 magnetization
augmentation part -2.5785386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
0.8185
free energy = -0.424092709281E+03 energy without entropy= -0.424068942729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2054348E-02 (-0.8510420E-03)
number of electron 305.0000071 magnetization
augmentation part -2.5761344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
1.2355 1.2355
free energy = -0.424090654933E+03 energy without entropy= -0.424067799917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6564944E-03 (-0.4706596E-03)
number of electron 305.0000071 magnetization
augmentation part -2.5796849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
1.8804 1.0734 0.7317
free energy = -0.424089998438E+03 energy without entropy= -0.424065595862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1112793E-03 (-0.1965359E-03)
number of electron 305.0000071 magnetization
augmentation part -2.5801970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.0704 0.8966 0.7348 0.7348
free energy = -0.424090109718E+03 energy without entropy= -0.424067490558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3080255E-05 (-0.3324876E-04)
number of electron 305.0000071 magnetization
augmentation part -2.5789420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.2508 1.0537 1.0537 0.7744 0.5058
free energy = -0.424090106638E+03 energy without entropy= -0.424066618023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2058425E-04 (-0.2382503E-04)
number of electron 305.0000071 magnetization
augmentation part -2.5778529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
2.2799 1.1778 1.1778 0.8883 0.8883 0.5016
free energy = -0.424090127222E+03 energy without entropy= -0.424066871962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.9805321E-05 (-0.1931864E-05)
number of electron 305.0000071 magnetization
augmentation part -2.5778529 magnetization
free energy = -0.424090137027E+03 energy without entropy= -0.424066972632E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6412 2 -88.8000 3 -88.4246 4 -88.7443 5 -88.6322
6 -88.8641 7 -88.4769 8 -88.4788 9 -88.5316 10 -88.5115
11 -88.4843 12 -88.8120 13 -88.7791 14 -89.2169 15 -89.4298
16 -88.4898 17 -88.8286 18 -88.6121 19 -88.7210 20 -88.6543
21 -89.0846 22 -88.7058 23 -89.1045 24 -89.2808 25 -88.8524
26 -88.4560 27 -88.5273 28 -88.4426 29 -88.6273 30 -88.5346
31 -89.0200 32 -88.5507 33 -88.8240 34 -88.7484 35 -89.3095
36 -88.6647 37 -88.5743 38 -88.7205 39 -90.4824 40 -90.4646
41 -76.4637 42 -76.2182 43 -75.6406 44 -75.3991 45 -75.4636
46 -76.5708 47 -75.9042 48 -76.4655 49 -75.8006 50 -75.9736
51 -76.7185 52 -76.3774 53 -75.9962 54 -75.6818 55 -76.3673
56 -54.0431 57 -53.1650 58 -36.7281 59 -37.8427 60 -36.7186
61 -37.8785 62 -36.6602 63 -36.7071 64 -39.6049 65 -39.0370
66 -39.2585 67 -40.4062 68 -39.5110 69 -40.3266 70 -39.8619
71 -40.3072 72 -41.0438 73 -40.3657 74 -40.0283 75 -39.7505
76 -40.7304 77 -95.9702 78 -96.2036 79 -95.8927 80 -95.9177
E-fermi : 0.6421 XC(G=0): -5.7282 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0116 2.00000
2 -20.9664 2.00000
3 -20.8542 2.00000
4 -20.7036 2.00000
5 -20.5495 2.00000
6 -20.4660 2.00000
7 -20.3337 2.00000
8 -20.2413 2.00000
9 -20.2290 2.00000
10 -20.1592 2.00000
11 -20.1285 2.00000
12 -20.1023 2.00000
13 -19.9068 2.00000
14 -19.7910 2.00000
15 -19.5962 2.00000
16 -16.3584 2.00000
17 -16.1966 2.00000
18 -15.6814 2.00000
19 -15.5925 2.00000
20 -13.0557 2.00000
21 -12.0994 2.00000
22 -11.0192 2.00000
23 -10.6584 2.00000
24 -10.5047 2.00000
25 -10.2206 2.00000
26 -10.1000 2.00000
27 -9.9838 2.00000
28 -9.6873 2.00000
29 -9.6337 2.00000
30 -9.5471 2.00000
31 -9.4341 2.00000
32 -9.3267 2.00000
33 -9.2210 2.00000
34 -9.1679 2.00000
35 -9.1030 2.00000
36 -9.0321 2.00000
37 -8.9384 2.00000
38 -8.8591 2.00000
39 -8.6882 2.00000
40 -8.6039 2.00000
41 -8.3709 2.00000
42 -8.3487 2.00000
43 -8.3240 2.00000
44 -8.1851 2.00000
45 -8.1621 2.00000
46 -7.9802 2.00000
47 -7.6846 2.00000
48 -7.5482 2.00000
49 -7.4861 2.00000
50 -7.3387 2.00000
51 -7.2324 2.00000
52 -7.2022 2.00000
53 -7.1376 2.00000
54 -6.9692 2.00000
55 -6.6995 2.00000
56 -6.6668 2.00000
57 -6.5724 2.00000
58 -6.4803 2.00000
59 -6.4121 2.00000
60 -6.3712 2.00000
61 -6.2393 2.00000
62 -6.1641 2.00000
63 -6.0238 2.00000
64 -5.8738 2.00000
65 -5.8058 2.00000
66 -5.7873 2.00000
67 -5.6655 2.00000
68 -5.6250 2.00000
69 -5.5495 2.00000
70 -5.4391 2.00000
71 -5.3941 2.00000
72 -5.2430 2.00000
73 -5.1837 2.00000
74 -5.1319 2.00000
75 -5.1090 2.00000
76 -5.0400 2.00000
77 -4.8929 2.00000
78 -4.7898 2.00000
79 -4.6554 2.00000
80 -4.5959 2.00000
81 -4.5464 2.00000
82 -4.5239 2.00000
83 -4.5002 2.00000
84 -4.4875 2.00000
85 -4.4564 2.00000
86 -4.3870 2.00000
87 -4.3607 2.00000
88 -4.3080 2.00000
89 -4.2056 2.00000
90 -4.1367 2.00000
91 -4.1280 2.00000
92 -4.0856 2.00000
93 -4.0246 2.00000
94 -3.9233 2.00000
95 -3.8405 2.00000
96 -3.8173 2.00000
97 -3.7743 2.00000
98 -3.6868 2.00000
99 -3.6440 2.00000
100 -3.6079 2.00000
101 -3.5445 2.00000
102 -3.5042 2.00000
103 -3.4937 2.00000
104 -3.4378 2.00000
105 -3.4021 2.00000
106 -3.3880 2.00000
107 -3.3519 2.00000
108 -3.2890 2.00000
109 -3.1709 2.00000
110 -3.1250 2.00000
111 -3.0215 2.00000
112 -2.9794 2.00000
113 -2.9105 2.00000
114 -2.8970 2.00000
115 -2.8271 2.00000
116 -2.8057 2.00000
117 -2.7621 2.00000
118 -2.7178 2.00000
119 -2.6589 2.00000
120 -2.6498 2.00000
121 -2.6035 2.00000
122 -2.5804 2.00000
123 -2.5425 2.00000
124 -2.5084 2.00000
125 -2.2881 2.00000
126 -2.2396 2.00000
127 -2.2115 2.00000
128 -2.1080 2.00000
129 -1.8332 2.00000
130 -1.6965 2.00000
131 -1.6852 2.00000
132 -1.6047 2.00000
133 -1.5439 2.00000
134 -1.3992 2.00000
135 -1.2973 2.00000
136 -1.2671 2.00000
137 -1.1545 2.00000
138 -1.1389 2.00000
139 -1.0606 2.00000
140 -0.9892 2.00000
141 -0.8949 2.00000
142 -0.8821 2.00000
143 -0.7453 2.00000
144 -0.7241 2.00000
145 -0.6514 2.00000
146 -0.4915 2.00000
147 -0.4071 2.00000
148 -0.2236 2.00000
149 -0.1179 2.00000
150 -0.0373 2.00002
151 0.3208 2.04557
152 0.5024 1.91870
153 0.7437 0.25076
154 1.0527 -0.01341
155 1.2218 -0.00033
156 1.5350 -0.00000
157 1.6979 -0.00000
158 1.8667 -0.00000
159 1.9282 -0.00000
160 2.0045 -0.00000
161 2.0685 -0.00000
162 2.1042 -0.00000
163 2.1523 -0.00000
164 2.1915 -0.00000
165 2.3860 -0.00000
166 2.4547 -0.00000
167 2.5847 -0.00000
168 2.6724 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24770.53438-29488.34624 24478.77320 158.36346 138.61772 12.95964
Hartree 28666.10298-25027.03931 28317.02213 67.49749 25.07847 -16.62694
E(xc) -1156.53040 -1154.38096 -1155.58377 0.30524 0.61280 0.41471
Local -57578.52658 50490.65938-56916.74223 -201.79524 -134.82190 19.20256
n-local 1437.35073 1440.03012 1417.71522 2.07644 1.42305 -2.10883
augment -207.81153 -212.78657 -205.99986 -1.28258 -1.23702 0.33827
Kinetic 3954.46648 3812.90662 3943.81719 -26.13064 -33.66494 -14.38899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.9465501 -9.5964882 8.3623822 -0.9658347 -3.9918232 -0.2095801
in kB 11.3856420 -7.3101939 6.3701048 -0.7357315 -3.0408000 -0.1596492
external PRESSURE = 3.4818510 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.693E+01 -.337E+02 -.360E+02 -.568E-13 -.136E-11 -.426E-13 0.696E+01 0.338E+02 0.360E+02 -.209E-02 -.101E+00 0.753E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11503 11.78299 0.68848 -0.001123 0.007209 -0.018637
0.02330 13.69411 4.77942 -0.036394 -0.033037 0.029505
1.91348 11.76621 2.16334 -0.006877 0.004111 0.037159
1.90506 13.78419 3.41532 0.058161 -0.013909 -0.030212
0.00000 6.00516 4.68704 -0.057046 0.753406 0.367172
1.91578 6.00516 3.44091 -0.251614 0.108912 -0.383351
0.00000 7.85188 0.68394 0.108439 -0.263370 -0.656839
1.91578 7.85188 2.02538 -0.122578 0.286940 -0.326486
0.00000 9.78944 4.73287 0.177360 -0.314848 0.037376
1.91578 9.78944 3.39507 0.062985 -0.311471 0.103843
0.04648 11.72326 6.04843 0.022022 -0.004893 -0.043742
0.02225 13.82956 10.18743 -0.038600 0.023739 0.068572
1.94165 11.79121 7.46783 -0.024426 0.007105 0.033194
1.88847 13.80533 8.81561 -0.001909 0.005718 -0.070539
1.91578 6.00516 8.85954 -0.650100 0.848070 0.228760
0.00000 7.85188 6.10257 -0.046395 0.307779 -0.224235
1.91578 7.85188 7.44401 0.020001 -0.097738 -0.578799
0.00000 9.78944 10.15150 0.439195 -0.345013 0.595568
1.91578 9.78944 8.81370 0.124218 0.095419 -0.251132
3.73675 11.72241 0.72877 0.003230 -0.006450 -0.040658
3.87491 13.78085 4.68008 -0.024710 -0.005078 0.034076
5.77490 11.72144 2.05283 0.013086 0.007416 0.025914
5.80854 13.66086 3.37538 0.005885 -0.051595 -0.008646
3.83155 6.00516 4.68704 -0.070423 0.198377 0.911913
5.74733 6.00516 3.44091 0.367993 0.892542 -0.242675
3.83155 7.85188 0.68394 -0.123019 0.161291 0.061783
5.74733 7.85188 2.02538 0.041707 0.229087 -0.332729
3.83155 9.78944 4.73287 -0.163641 -0.347879 0.434658
5.74733 9.78944 3.39507 -0.095411 -0.028955 0.038013
3.78656 11.78985 5.97707 0.036326 -0.004103 -0.000591
3.72940 13.75769 10.25437 0.038180 0.014778 0.063748
5.72455 11.66407 7.24447 -0.052129 0.020324 0.002243
5.70879 13.28220 9.03028 0.001489 0.045294 -0.046080
3.83155 6.00516 10.10567 -0.009264 0.728736 0.158511
5.74733 6.00516 8.85954 0.704927 0.532558 -0.079026
5.74733 7.85188 7.44401 -0.009812 -0.399923 -0.341288
3.83155 9.78944 10.15150 -0.372665 -0.370594 0.360638
5.74733 9.78944 8.81370 -0.229331 0.442339 -0.626549
2.08076 16.86447 7.94731 0.016036 -0.048224 -0.056764
3.94963 16.85846 5.43344 -0.039045 -0.040609 0.010396
1.84311 15.23146 7.86339 0.010443 0.005037 0.003092
4.00165 15.23650 5.53915 0.010292 0.014758 -0.023434
7.52206 15.00334 5.80780 -0.004590 0.040540 0.004359
1.71791 15.14883 2.49064 -0.006022 0.033857 -0.011703
0.04148 15.27233 0.16272 0.007628 -0.011012 -0.013966
5.83099 15.01306 2.29596 0.004836 0.026765 -0.026341
3.70315 15.03425 0.51398 0.010088 -0.024081 -0.016469
5.73070 11.73795 9.80575 0.052943 -0.031111 0.009085
-0.11246 4.51342 5.41310 -0.263561 -0.987532 0.188167
1.82438 4.43463 2.82891 -0.077320 -0.065549 -0.131829
1.70737 4.37101 8.49713 -0.150093 -0.174455 -0.103951
3.85232 4.31974 5.00628 -0.201814 -0.299012 0.153347
5.74618 4.45705 2.82157 -0.380309 -0.902826 -0.095824
3.72334 4.46737 10.65852 -0.267582 -1.554819 0.566485
5.95147 4.42001 8.43602 0.266181 -0.492529 -0.003693
2.39926 17.50075 6.22547 -0.015145 0.005975 0.007914
3.97674 21.21316 5.06186 0.003208 0.007878 0.001701
2.89524 21.27675 4.88852 -0.010716 0.003191 0.000961
1.54039 17.20565 5.59547 0.013188 -0.000632 0.008791
4.43300 22.19163 4.86921 0.001721 0.015970 -0.000290
2.43064 18.60181 6.25442 0.000481 -0.014653 0.006015
4.41298 20.46742 4.38666 -0.000048 0.003977 -0.002033
4.17035 20.92127 6.10154 0.001107 0.002079 0.004644
0.51793 15.05279 6.53628 0.003576 -0.003174 0.005653
2.32494 15.25985 1.71674 0.003695 -0.014041 -0.001634
7.20528 15.30407 1.01142 0.012706 -0.013143 -0.028929
5.62481 15.86703 2.73758 0.001692 0.014037 -0.002182
4.50380 15.06856 1.10459 -0.020911 -0.023328 -0.036744
5.78763 11.76926 10.80379 -0.023572 0.019828 0.028971
6.98347 3.95327 4.82885 0.373244 0.050980 0.439163
2.63055 3.89519 2.84262 0.103979 0.072470 -0.342458
0.92218 3.89295 8.82751 0.322322 0.272585 -0.083749
2.96396 3.89752 4.98795 0.263413 0.158688 0.303208
5.05131 3.92456 3.27948 0.319662 0.149973 -0.274259
3.23306 3.92752 9.98976 0.267145 0.129307 0.493604
6.75461 3.86330 8.43995 -0.462580 0.506393 -0.288802
3.64499 17.31616 9.18301 0.018530 0.005051 0.016009
4.01417 17.45015 3.43517 0.001306 0.014087 -0.019007
0.42861 17.78729 8.72521 -0.027916 0.005219 0.011100
5.61158 17.70091 6.26085 0.024066 0.019791 0.010962
-----------------------------------------------------------------------------------
total drift: 0.025455 0.080455 0.005894
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.0901370271 eV
energy without entropy= -424.0669726323 energy(sigma->0) = -424.08241556
d Force = 0.1802835E-01[ 0.222E-03, 0.358E-01] d Energy = 0.1811250E-01-0.842E-04
d Force =-0.3003303E+02[-0.301E+02,-0.300E+02] d Ewald =-0.3003233E+02-0.698E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4273193E-01 (-0.9807753E+00)
number of electron 305.0000097 magnetization
augmentation part -2.5699495 magnetization
free energy = -0.424132859154E+03 energy without entropy= -0.424109033275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2551649E-01 (-0.2873050E-01)
number of electron 305.0000097 magnetization
augmentation part -2.5671750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
0.8531
free energy = -0.424158375646E+03 energy without entropy= -0.424135711827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9764050E-03 (-0.6735076E-03)
number of electron 305.0000096 magnetization
augmentation part -2.5708307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
1.1816 1.1816
free energy = -0.424157399241E+03 energy without entropy= -0.424134017333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2340108E-03 (-0.2137538E-03)
number of electron 305.0000096 magnetization
augmentation part -2.5741553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
2.0230 0.9017 0.9017
free energy = -0.424157165230E+03 energy without entropy= -0.424134777243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1665677E-03 (-0.1337520E-03)
number of electron 305.0000096 magnetization
augmentation part -2.5746867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.2006 0.8017 0.8017 0.7403
free energy = -0.424157331797E+03 energy without entropy= -0.424133543340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3297484E-04 (-0.2348521E-04)
number of electron 305.0000096 magnetization
augmentation part -2.5741868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.3471 1.0571 1.0571 0.8464 0.5183
free energy = -0.424157298823E+03 energy without entropy= -0.424134386439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9039122E-05 (-0.1922783E-04)
number of electron 305.0000096 magnetization
augmentation part -2.5741843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1265
2.3540 1.1439 1.1439 0.7974 0.7974 0.5225
free energy = -0.424157307862E+03 energy without entropy= -0.424134218049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2769499E-05 (-0.2347409E-05)
number of electron 305.0000096 magnetization
augmentation part -2.5741843 magnetization
free energy = -0.424157310631E+03 energy without entropy= -0.424134224860E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6471 2 -88.8072 3 -88.4302 4 -88.7503 5 -88.6509
6 -88.8719 7 -88.4825 8 -88.4835 9 -88.5391 10 -88.5171
11 -88.4909 12 -88.8163 13 -88.7843 14 -89.2218 15 -89.4327
16 -88.5015 17 -88.8340 18 -88.6179 19 -88.7267 20 -88.6597
21 -89.0905 22 -88.7117 23 -89.1107 24 -89.2945 25 -88.8675
26 -88.4634 27 -88.5354 28 -88.4519 29 -88.6340 30 -88.5403
31 -89.0244 32 -88.5565 33 -88.8290 34 -88.7600 35 -89.3163
36 -88.6725 37 -88.5801 38 -88.7262 39 -90.4876 40 -90.4718
41 -76.4742 42 -76.2268 43 -75.6458 44 -75.4033 45 -75.4724
46 -76.5717 47 -75.9132 48 -76.4689 49 -75.7972 50 -75.9589
51 -76.7037 52 -76.3613 53 -75.9813 54 -75.6593 55 -76.3703
56 -54.0498 57 -53.1624 58 -36.7245 59 -37.8510 60 -36.7142
61 -37.8859 62 -36.6569 63 -36.7035 64 -39.6145 65 -39.0472
66 -39.2732 67 -40.4139 68 -39.5249 69 -40.3318 70 -39.9506
71 -40.3333 72 -41.1305 73 -40.4585 74 -40.1112 75 -39.7032
76 -40.7367 77 -95.9705 78 -96.2045 79 -95.8903 80 -95.9176
E-fermi : 0.6368 XC(G=0): -5.7233 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.9942 2.00000
3 -20.8572 2.00000
4 -20.7148 2.00000
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149 -0.1272 2.00000
150 -0.0426 2.00002
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152 0.4974 1.91769
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -20.9891 2.00000
3 -20.8526 2.00000
4 -20.7043 2.00000
5 -20.5735 2.00000
6 -20.4768 2.00000
7 -20.3872 2.00000
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11 -20.1416 2.00000
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13 -19.9116 2.00000
14 -19.7914 2.00000
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17 -16.2018 2.00000
18 -15.7170 2.00000
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20 -13.0665 2.00000
21 -12.0954 2.00000
22 -10.6257 2.00000
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25 -10.1806 2.00000
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29 -9.8287 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24761.06179-29500.36923 24499.52558 159.55103 140.41007 8.51639
Hartree 28657.96337-25032.06417 28327.70955 67.58976 25.31800 -17.42782
E(xc) -1156.60033 -1154.41790 -1155.60634 0.30255 0.61217 0.39207
Local -57560.78294 50507.10393-56946.62937 -202.86521 -136.44966 23.23111
n-local 1436.74934 1439.36649 1417.50962 2.00974 1.52514 -2.05373
augment -207.72915 -212.74803 -206.07784 -1.27781 -1.26812 0.40369
Kinetic 3955.75562 3813.64345 3942.45240 -25.90419 -33.91766 -13.33201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.7782020 -10.1249858 8.2441072 -0.5941387 -3.7700573 -0.2703078
in kB 12.0191589 -7.7127808 6.2800080 -0.4525894 -2.8718683 -0.2059089
external PRESSURE = 3.5287954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.386E+02 0.150E+03 0.360E+02 -.429E+02 -.155E+03 -.404E+02 0.445E+01 0.475E+01 0.471E+01 -.684E-03 -.250E-03 -.356E-03
-.578E+02 0.147E+03 0.137E+02 0.649E+02 -.152E+03 -.141E+02 -.685E+01 0.487E+01 0.486E-01 -.928E-03 0.114E-02 0.903E-03
0.627E+02 0.137E+03 -.330E+02 -.693E+02 -.141E+03 0.359E+02 0.654E+01 0.419E+01 -.285E+01 0.126E-02 0.161E-02 -.158E-02
0.680E+02 0.137E+03 -.135E+02 -.755E+02 -.140E+03 0.137E+02 0.735E+01 0.372E+01 0.335E-01 0.200E-02 0.159E-02 0.530E-03
0.453E+02 0.148E+03 -.191E+02 -.507E+02 -.153E+03 0.227E+02 0.553E+01 0.452E+01 -.372E+01 0.686E-03 0.103E-02 0.251E-03
0.321E+02 0.147E+03 0.421E+02 -.355E+02 -.151E+03 -.467E+02 0.362E+01 0.439E+01 0.518E+01 -.221E-02 -.164E-02 -.333E-02
-.598E+02 0.143E+03 -.513E+01 0.658E+02 -.147E+03 0.471E+01 -.647E+01 0.476E+01 0.115E+00 -.698E-04 0.742E-03 -.649E-03
-.118E+03 -.718E+03 -.143E+03 0.120E+03 0.719E+03 0.145E+03 -.218E+01 -.632E+00 -.185E+01 0.653E-03 -.123E-02 -.879E-05
-.129E+00 -.748E+03 0.173E+03 -.260E+00 0.749E+03 -.176E+03 0.389E+00 -.119E+01 0.267E+01 -.243E-03 -.803E-03 0.659E-04
0.122E+03 -.760E+03 -.115E+03 -.124E+03 0.761E+03 0.116E+03 0.234E+01 -.123E+01 -.120E+01 -.752E-03 -.134E-02 -.582E-03
-.129E+03 -.719E+03 -.419E+02 0.132E+03 0.720E+03 0.433E+02 -.243E+01 -.106E+01 -.133E+01 0.632E-03 -.505E-03 0.183E-03
-----------------------------------------------------------------------------------------------
-.842E+01 -.316E+02 -.357E+02 -.568E-13 -.341E-12 -.568E-13 0.848E+01 0.317E+02 0.357E+02 -.324E-01 0.500E-01 0.437E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11509 11.78319 0.68841 -0.000217 0.007109 -0.015502
0.02289 13.69376 4.77967 -0.025737 -0.016224 0.024968
1.91367 11.76626 2.16379 -0.005186 0.003896 0.028066
1.90549 13.78396 3.41516 0.045886 -0.000016 -0.030751
0.00000 6.00516 4.68704 -0.069094 0.612743 0.449619
1.91578 6.00516 3.44091 -0.245249 0.059752 -0.416055
0.00000 7.85188 0.68394 0.109223 -0.263901 -0.655563
1.91578 7.85188 2.02538 -0.127214 0.291934 -0.317812
0.00000 9.78944 4.73287 0.176449 -0.314791 0.036323
1.91578 9.78944 3.39507 0.062666 -0.313159 0.100412
0.04649 11.72337 6.04769 0.012733 -0.009510 -0.031541
0.02178 13.83047 10.18763 -0.028568 -0.004399 0.043755
1.94099 11.79080 7.46797 -0.017379 0.010025 0.026097
1.88844 13.80519 8.81441 -0.002628 -0.004033 -0.041367
1.91578 6.00516 8.85954 -0.629560 0.797453 0.211237
0.00000 7.85188 6.10257 -0.045592 0.307521 -0.228205
1.91578 7.85188 7.44401 0.026486 -0.094491 -0.573848
0.00000 9.78944 10.15150 0.439121 -0.345550 0.597056
1.91578 9.78944 8.81370 0.122158 0.093769 -0.253177
3.73695 11.72236 0.72829 -0.000644 -0.006636 -0.031936
3.87469 13.78109 4.68016 -0.016256 -0.019989 0.021287
5.77510 11.72155 2.05310 0.014671 0.003130 0.017689
5.80892 13.66026 3.37518 -0.004716 -0.028475 -0.013842
3.83155 6.00516 4.68704 -0.076596 0.126892 0.931661
5.74733 6.00516 3.44091 0.359082 0.744398 -0.299365
3.83155 7.85188 0.68394 -0.121572 0.164016 0.052317
5.74733 7.85188 2.02538 0.043177 0.229433 -0.330575
3.83155 9.78944 4.73287 -0.163900 -0.345335 0.434216
5.74733 9.78944 3.39507 -0.094616 -0.030655 0.037704
3.78681 11.79016 5.97728 0.025489 -0.008171 -0.000435
3.72953 13.75769 10.25500 0.030415 -0.007055 0.030732
5.72399 11.66404 7.24463 -0.041462 0.021078 -0.000297
5.70863 13.28281 9.02965 0.001244 0.032003 -0.032951
3.83155 6.00516 10.10567 -0.035047 0.471549 0.295065
5.74733 6.00516 8.85954 0.685870 0.536809 -0.070654
5.74733 7.85188 7.44401 -0.018092 -0.394151 -0.337269
3.83155 9.78944 10.15150 -0.371738 -0.368845 0.362488
5.74733 9.78944 8.81370 -0.228343 0.443248 -0.628721
2.08110 16.86357 7.94637 0.007376 -0.019681 -0.020808
3.94898 16.85844 5.43355 -0.011042 -0.039702 0.001219
1.84349 15.23110 7.86336 0.010497 0.004611 -0.009058
4.00195 15.23604 5.53838 0.008319 0.041399 -0.011875
7.52212 15.00388 5.80787 -0.011559 0.027795 -0.011256
1.71807 15.14928 2.49042 -0.013489 0.017260 0.009448
0.04154 15.27208 0.16263 0.021333 0.009117 -0.023819
5.83103 15.01359 2.29541 0.010982 -0.015203 -0.025751
3.70352 15.03349 0.51347 -0.007503 -0.007270 -0.012468
5.73315 11.73782 9.80589 0.050787 -0.014340 0.000662
-0.11983 4.51333 5.42680 -0.027681 -0.623773 0.297526
1.82703 4.43870 2.81618 -0.247855 0.076655 -0.094694
1.70794 4.37084 8.48806 0.169969 0.094649 -0.227912
3.84804 4.31974 5.01703 0.196402 -0.032333 0.141245
5.73894 4.45435 2.81343 -0.109760 -0.550756 -0.200961
3.71232 4.46589 10.68464 -0.275713 -1.298690 0.336745
5.94743 4.42155 8.43199 0.227688 -0.480053 0.006482
2.39921 17.50063 6.22565 -0.016323 0.003491 -0.000598
3.97668 21.21343 5.06190 0.003600 0.008305 0.001938
2.89512 21.27694 4.88860 -0.008833 0.003222 0.001209
1.54055 17.20569 5.59553 0.008661 -0.002138 0.006271
4.43293 22.19201 4.86926 0.000373 0.013112 0.000224
2.43048 18.60157 6.25473 0.001843 -0.011868 0.007133
4.41298 20.46768 4.38659 -0.001165 0.006094 -0.000322
4.17039 20.92146 6.10162 0.000687 0.002849 0.002350
0.51777 15.05269 6.53621 0.009448 -0.002669 0.012828
2.32498 15.25933 1.71685 0.012646 -0.009162 -0.014783
7.20562 15.30378 1.01073 -0.001879 -0.007743 -0.002667
5.62495 15.86663 2.73755 -0.003522 0.037319 0.008714
4.50352 15.06801 1.10392 -0.001317 -0.019273 -0.020632
5.78662 11.77035 10.80403 -0.022931 0.018348 0.029814
6.99657 3.95355 4.83664 0.150621 -0.173891 0.237632
2.62962 3.90084 2.82394 0.267425 -0.031916 -0.335633
0.92859 3.90546 8.82484 -0.017545 0.034152 0.061548
2.96855 3.90060 5.00483 -0.122060 -0.021310 0.286585
5.05697 3.92470 3.27549 0.055352 -0.061463 -0.108885
3.24126 3.92408 10.00000 0.301662 0.168494 0.577572
6.75363 3.87163 8.42926 -0.406669 0.456920 -0.298514
3.64525 17.31618 9.18322 0.007965 0.000968 0.006316
4.01419 17.45064 3.43496 -0.000572 0.010705 -0.010265
0.42824 17.78711 8.72529 -0.011128 -0.005061 0.002105
5.61178 17.70148 6.26094 0.009652 0.011457 0.004507
-----------------------------------------------------------------------------------
total drift: 0.027383 0.085520 0.007810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.1573106313 eV
energy without entropy= -424.1342248600 energy(sigma->0) = -424.14961537
d Force = 0.6702378E-01[ 0.545E-01, 0.795E-01] d Energy = 0.6717360E-01-0.150E-03
d Force = 0.7429152E+00[ 0.700E+00, 0.786E+00] d Ewald = 0.7431755E+00-0.260E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.067174 1 .order -0.067024 -0.079507 -0.054541
(g-gl).g = 0.308E+00 g.g = 0.358E+00 gl.gl = 0.547E+00
g(Force) = 0.358E+00 g(Stress)= 0.000E+00 ortho = 0.148E-02
gamma = 0.56382
trial = 0.22160
opt step = 0.65889 (harmonic = 0.70571) maximal distance =0.07765042
next E = -424.212277 (d E = -0.12214)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4107798E-01 (-0.3796081E+01)
number of electron 305.0000018 magnetization
augmentation part -2.5572333 magnetization
free energy = -0.424116229881E+03 energy without entropy= -0.424092029387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1034923E+00 (-0.1173937E+00)
number of electron 305.0000017 magnetization
augmentation part -2.5507415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
0.8465
free energy = -0.424219722209E+03 energy without entropy= -0.424197609921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4342562E-02 (-0.2812892E-02)
number of electron 305.0000017 magnetization
augmentation part -2.5579687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
1.1710 1.1710
free energy = -0.424215379647E+03 energy without entropy= -0.424192218238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1044877E-02 (-0.1211598E-02)
number of electron 305.0000017 magnetization
augmentation part -2.5682960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
1.9666 0.8848 0.8848
free energy = -0.424214334770E+03 energy without entropy= -0.424192601906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6027195E-03 (-0.4989964E-03)
number of electron 305.0000017 magnetization
augmentation part -2.5687506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.1840 0.8322 0.8322 0.8528
free energy = -0.424214937489E+03 energy without entropy= -0.424191159396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.9492001E-04 (-0.1060561E-03)
number of electron 305.0000017 magnetization
augmentation part -2.5675084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.3361 1.0179 1.0179 0.8383 0.5446
free energy = -0.424214842569E+03 energy without entropy= -0.424192846197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1430356E-04 (-0.6368051E-04)
number of electron 305.0000017 magnetization
augmentation part -2.5675356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.3702 1.1516 1.1516 0.8473 0.8473 0.5251
free energy = -0.424214856873E+03 energy without entropy= -0.424192036221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1607764E-04 (-0.1421990E-04)
number of electron 305.0000017 magnetization
augmentation part -2.5665348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
2.4102 1.2267 1.2267 0.9361 0.9361 0.8175 0.4920
free energy = -0.424214872950E+03 energy without entropy= -0.424192140285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1193730E-04 (-0.4474336E-05)
number of electron 305.0000017 magnetization
augmentation part -2.5664717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.4424 1.3595 1.3595 0.9114 0.9114 0.9469 0.9469 0.5215
free energy = -0.424214884888E+03 energy without entropy= -0.424192256181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2627633E-04 (-0.3388633E-05)
number of electron 305.0000017 magnetization
augmentation part -2.5665751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.5785 1.6804 0.9993 0.9993 1.2221 0.8780 0.8780 0.7917 0.5205
free energy = -0.424214911164E+03 energy without entropy= -0.424192161368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1251016E-04 (-0.4723652E-06)
number of electron 305.0000017 magnetization
augmentation part -2.5665898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.5594 1.9940 1.1524 1.1524 1.0214 1.0214 0.9139 0.8385 0.8385 0.5211
free energy = -0.424214923674E+03 energy without entropy= -0.424192178115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1224109E-04 (-0.1057766E-05)
number of electron 305.0000017 magnetization
augmentation part -2.5665413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.6555 1.9945 1.2726 1.2726 1.0255 1.0255 0.8513 0.8513 0.9409 0.5210
0.7581
free energy = -0.424214935915E+03 energy without entropy= -0.424192194562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.8840692E-05 (-0.1333247E-06)
number of electron 305.0000017 magnetization
augmentation part -2.5665413 magnetization
free energy = -0.424214944756E+03 energy without entropy= -0.424192200043E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6628 2 -88.8250 3 -88.4451 4 -88.7659 5 -88.6899
6 -88.8900 7 -88.4974 8 -88.4962 9 -88.5574 10 -88.5320
11 -88.5074 12 -88.8288 13 -88.7984 14 -89.2353 15 -89.4408
16 -88.5273 17 -88.8478 18 -88.6331 19 -88.7413 20 -88.6740
21 -89.1060 22 -88.7273 23 -89.1266 24 -89.3220 25 -88.8990
26 -88.4801 27 -88.5545 28 -88.4745 29 -88.6512 30 -88.5554
31 -89.0368 32 -88.5716 33 -88.8426 34 -88.7850 35 -89.3324
36 -88.6911 37 -88.5948 38 -88.7412 39 -90.5029 40 -90.4910
41 -76.4989 42 -76.2488 43 -75.6611 44 -75.4170 45 -75.4946
46 -76.5791 47 -75.9360 48 -76.4801 49 -75.7882 50 -75.9306
51 -76.6789 52 -76.3342 53 -75.9529 54 -75.6077 55 -76.3767
56 -54.0683 57 -53.1591 58 -36.7194 59 -37.8730 60 -36.7072
61 -37.9064 62 -36.6521 63 -36.6986 64 -39.6379 65 -39.0721
66 -39.3069 67 -40.4342 68 -39.5571 69 -40.3454 70 -40.1278
71 -40.3858 72 -41.3157 73 -40.6650 74 -40.2892 75 -39.5865
76 -40.7451 77 -95.9763 78 -96.2114 79 -95.8910 80 -95.9227
E-fermi : 0.6229 XC(G=0): -5.7131 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0555 2.00000
2 -21.0212 2.00000
3 -20.8684 2.00000
4 -20.7443 2.00000
5 -20.5922 2.00000
6 -20.5069 2.00000
7 -20.3797 2.00000
8 -20.2740 2.00000
9 -20.2575 2.00000
10 -20.2022 2.00000
11 -20.1733 2.00000
12 -19.9297 2.00000
13 -19.9282 2.00000
14 -19.8360 2.00000
15 -19.6233 2.00000
16 -16.3605 2.00000
17 -16.1936 2.00000
18 -15.6826 2.00000
19 -15.5885 2.00000
20 -13.0910 2.00000
21 -12.0900 2.00000
22 -11.0420 2.00000
23 -10.6742 2.00000
24 -10.5254 2.00000
25 -10.2373 2.00000
26 -10.1222 2.00000
27 -9.9914 2.00000
28 -9.7126 2.00000
29 -9.6508 2.00000
30 -9.5384 2.00000
31 -9.4561 2.00000
32 -9.3489 2.00000
33 -9.2495 2.00000
34 -9.2069 2.00000
35 -9.1242 2.00000
36 -9.0514 2.00000
37 -8.9586 2.00000
38 -8.8635 2.00000
39 -8.6990 2.00000
40 -8.5907 2.00000
41 -8.3724 2.00000
42 -8.3624 2.00000
43 -8.3245 2.00000
44 -8.1989 2.00000
45 -8.1596 2.00000
46 -7.9709 2.00000
47 -7.7009 2.00000
48 -7.5615 2.00000
49 -7.4440 2.00000
50 -7.3425 2.00000
51 -7.2486 2.00000
52 -7.2041 2.00000
53 -7.1367 2.00000
54 -6.9637 2.00000
55 -6.7144 2.00000
56 -6.6764 2.00000
57 -6.5799 2.00000
58 -6.4976 2.00000
59 -6.4291 2.00000
60 -6.3852 2.00000
61 -6.2595 2.00000
62 -6.1817 2.00000
63 -6.0423 2.00000
64 -5.8914 2.00000
65 -5.8285 2.00000
66 -5.8089 2.00000
67 -5.6856 2.00000
68 -5.6465 2.00000
69 -5.5634 2.00000
70 -5.4612 2.00000
71 -5.4174 2.00000
72 -5.2615 2.00000
73 -5.1963 2.00000
74 -5.1434 2.00000
75 -5.1147 2.00000
76 -5.0576 2.00000
77 -4.8990 2.00000
78 -4.7840 2.00000
79 -4.6660 2.00000
80 -4.6007 2.00000
81 -4.5422 2.00000
82 -4.5161 2.00000
83 -4.5028 2.00000
84 -4.4822 2.00000
85 -4.4473 2.00000
86 -4.3986 2.00000
87 -4.3625 2.00000
88 -4.3169 2.00000
89 -4.1965 2.00000
90 -4.1463 2.00000
91 -4.1163 2.00000
92 -4.0980 2.00000
93 -4.0230 2.00000
94 -3.9312 2.00000
95 -3.8322 2.00000
96 -3.8169 2.00000
97 -3.7853 2.00000
98 -3.6969 2.00000
99 -3.6606 2.00000
100 -3.6125 2.00000
101 -3.5517 2.00000
102 -3.5124 2.00000
103 -3.4721 2.00000
104 -3.4417 2.00000
105 -3.4100 2.00000
106 -3.4024 2.00000
107 -3.3608 2.00000
108 -3.3049 2.00000
109 -3.1612 2.00000
110 -3.1153 2.00000
111 -3.0260 2.00000
112 -2.9881 2.00000
113 -2.9279 2.00000
114 -2.9041 2.00000
115 -2.8459 2.00000
116 -2.7901 2.00000
117 -2.7725 2.00000
118 -2.7260 2.00000
119 -2.6703 2.00000
120 -2.6585 2.00000
121 -2.6232 2.00000
122 -2.5990 2.00000
123 -2.5584 2.00000
124 -2.5323 2.00000
125 -2.3071 2.00000
126 -2.2543 2.00000
127 -2.2345 2.00000
128 -2.1257 2.00000
129 -1.8552 2.00000
130 -1.7161 2.00000
131 -1.7012 2.00000
132 -1.6294 2.00000
133 -1.5669 2.00000
134 -1.4246 2.00000
135 -1.3263 2.00000
136 -1.2892 2.00000
137 -1.1789 2.00000
138 -1.1703 2.00000
139 -1.0807 2.00000
140 -1.0100 2.00000
141 -0.9191 2.00000
142 -0.9049 2.00000
143 -0.7684 2.00000
144 -0.7493 2.00000
145 -0.6751 2.00000
146 -0.5274 2.00000
147 -0.4353 2.00000
148 -0.2491 2.00000
149 -0.1489 2.00000
150 -0.0564 2.00002
151 0.3057 2.04743
152 0.4838 1.91667
153 0.7196 0.27827
154 1.0239 -0.01573
155 1.1991 -0.00036
156 1.5159 -0.00000
157 1.6861 -0.00000
158 1.8510 -0.00000
159 1.9244 -0.00000
160 1.9847 -0.00000
161 2.0549 -0.00000
162 2.0906 -0.00000
163 2.1315 -0.00000
164 2.1644 -0.00000
165 2.3664 -0.00000
166 2.4369 -0.00000
167 2.5593 -0.00000
168 2.6573 -0.00000
169 2.6997 -0.00000
170 2.7732 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24743.36276-29524.55666 24540.20390 161.24618 144.18511 -1.20262
Hartree 28643.31756-25042.55815 28348.90772 67.64003 25.92394 -19.31342
E(xc) -1156.71596 -1154.47451 -1155.62703 0.29597 0.60962 0.34578
Local -57528.14753 50540.60909-57005.31882 -204.31106 -140.09868 32.20037
n-local 1435.58758 1438.10101 1417.11035 1.87356 1.75710 -1.92663
augment -207.57294 -212.66838 -206.23678 -1.26526 -1.32911 0.54415
Kinetic 3958.33904 3815.22431 3939.67039 -25.35472 -34.40728 -11.12504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 17.5309913 -10.9627989 8.0702168 0.1247031 -3.3593011 -0.4774182
in kB 13.3543587 -8.3509910 6.1475457 0.0949935 -2.5589718 -0.3636768
external PRESSURE = 3.7169712 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.115E+02 -.276E+02 -.353E+02 -.568E-13 -.341E-12 -.178E-12 0.116E+02 0.277E+02 0.353E+02 0.214E-02 0.469E-01 -.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11521 11.78359 0.68826 0.001411 0.007318 -0.009444
0.02206 13.69308 4.78015 -0.005035 0.015467 0.020497
1.91406 11.76634 2.16468 -0.001727 0.001248 0.011092
1.90634 13.78351 3.41484 0.020052 0.026888 -0.034512
0.00000 6.00516 4.68704 -0.095724 0.346887 0.614792
1.91578 6.00516 3.44091 -0.232778 -0.046166 -0.485279
0.00000 7.85188 0.68394 0.110611 -0.265198 -0.653442
1.91578 7.85188 2.02538 -0.136529 0.302675 -0.301000
0.00000 9.78944 4.73287 0.174628 -0.314209 0.034457
1.91578 9.78944 3.39507 0.062454 -0.316017 0.093863
0.04649 11.72357 6.04624 -0.004099 -0.019039 -0.004657
0.02084 13.83226 10.18802 -0.009345 -0.057865 -0.000228
1.93969 11.79000 7.46825 -0.003533 0.016049 0.012197
1.88838 13.80492 8.81205 -0.006302 -0.028649 0.013794
1.91578 6.00516 8.85954 -0.588872 0.696023 0.173360
0.00000 7.85188 6.10257 -0.043996 0.307608 -0.235854
1.91578 7.85188 7.44401 0.039355 -0.087522 -0.563612
0.00000 9.78944 10.15150 0.438926 -0.346409 0.600653
1.91578 9.78944 8.81370 0.118061 0.090644 -0.257172
3.73736 11.72226 0.72734 -0.008309 -0.006698 -0.014796
3.87426 13.78159 4.68030 0.000839 -0.049011 -0.002431
5.77548 11.72176 2.05364 0.015425 -0.006397 0.003053
5.80968 13.65907 3.37477 -0.022929 0.014938 -0.026011
3.83155 6.00516 4.68704 -0.090042 -0.020391 0.973737
5.74733 6.00516 3.44091 0.340581 0.459400 -0.411756
3.83155 7.85188 0.68394 -0.119050 0.170401 0.033669
5.74733 7.85188 2.02538 0.045984 0.230791 -0.326484
3.83155 9.78944 4.73287 -0.164388 -0.340497 0.433599
5.74733 9.78944 3.39507 -0.093677 -0.033605 0.037215
3.78730 11.79077 5.97770 0.004373 -0.014312 0.001136
3.72979 13.75770 10.25622 0.016304 -0.050941 -0.034283
5.72289 11.66398 7.24496 -0.016758 0.021423 -0.004457
5.70832 13.28401 9.02841 0.001324 0.008184 -0.008615
3.83155 6.00516 10.10567 -0.092932 0.001358 0.578455
5.74733 6.00516 8.85954 0.650404 0.540279 -0.054613
5.74733 7.85188 7.44401 -0.034352 -0.382112 -0.329460
3.83155 9.78944 10.15150 -0.370129 -0.365065 0.366610
5.74733 9.78944 8.81370 -0.226376 0.445014 -0.632915
2.08177 16.86180 7.94452 -0.008338 0.033709 0.047707
3.94770 16.85840 5.43376 0.044079 -0.038594 -0.017040
1.84423 15.23039 7.86329 0.010210 0.005460 -0.034048
4.00253 15.23513 5.53686 0.004351 0.096336 0.011942
7.52224 15.00494 5.80800 -0.025093 0.003794 -0.041519
1.71839 15.15017 2.48999 -0.028302 -0.014152 0.050508
0.04166 15.27158 0.16243 0.048045 0.050474 -0.042794
5.83111 15.01464 2.29434 0.023176 -0.096270 -0.024802
3.70425 15.03200 0.51245 -0.042598 0.027326 -0.004254
5.73800 11.73757 9.80615 0.046601 0.018697 -0.014976
-0.13438 4.51315 5.45383 0.409629 0.097643 0.535592
1.83228 4.44674 2.79105 -0.596193 0.374961 -0.002131
1.70905 4.37052 8.47017 0.848606 0.635866 -0.512488
3.83960 4.31974 5.03826 1.058161 0.535991 0.097900
5.72465 4.44902 2.79736 0.447764 0.171654 -0.452864
3.69060 4.46296 10.73617 -0.298758 -0.864311 -0.196051
5.93945 4.42460 8.42405 0.165453 -0.457833 0.029550
2.39909 17.50038 6.22602 -0.018403 0.001845 -0.016617
3.97658 21.21396 5.06197 0.005319 0.007104 0.001391
2.89486 21.27730 4.88876 -0.005012 0.003697 0.001837
1.54085 17.20577 5.59565 -0.000079 -0.004782 0.001586
4.43277 22.19278 4.86936 -0.002681 0.007385 0.001541
2.43017 18.60111 6.25535 0.004391 -0.006424 0.009390
4.41299 20.46819 4.38646 -0.003325 0.010427 0.002990
4.17047 20.92182 6.10178 -0.000203 0.004763 -0.002002
0.51746 15.05248 6.53609 0.021087 -0.001671 0.027276
2.32505 15.25831 1.71707 0.030335 0.000430 -0.040637
7.20628 15.30322 1.00935 -0.030778 0.002964 0.049697
5.62522 15.86584 2.73747 -0.013861 0.083367 0.030428
4.50298 15.06693 1.10261 0.037579 -0.011029 0.011533
5.78463 11.77249 10.80449 -0.021870 0.015634 0.031004
7.02244 3.95410 4.85200 -0.258297 -0.634616 -0.189602
2.62780 3.91201 2.78709 0.599629 -0.245105 -0.331877
0.94124 3.93015 8.81956 -0.734467 -0.445345 0.389565
2.97760 3.90667 5.03814 -0.959638 -0.415697 0.270182
5.06813 3.92496 3.26763 -0.490070 -0.514720 0.264437
3.25746 3.91730 10.02023 0.382171 0.273103 0.796060
6.75171 3.88807 8.40816 -0.309263 0.368601 -0.320292
3.64575 17.31622 9.18365 -0.011210 -0.008272 -0.012797
4.01422 17.45159 3.43456 -0.003526 0.006037 0.005801
0.42751 17.78675 8.72544 0.020921 -0.025762 -0.015586
5.61219 17.70260 6.26113 -0.019391 -0.005177 -0.006698
-----------------------------------------------------------------------------------
total drift: 0.034885 0.080913 0.002910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.2149447561 eV
energy without entropy= -424.1922000431 energy(sigma->0) = -424.20736319
d Force = 0.5729107E-01[ 0.695E-02, 0.108E+00] d Energy = 0.5763412E-01-0.343E-03
d Force = 0.1206067E+01[ 0.103E+01, 0.138E+01] d Ewald = 0.1208217E+01-0.215E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3871735E-01 (-0.9300630E+00)
number of electron 304.9999934 magnetization
augmentation part -2.5705177 magnetization
free energy = -0.424253653268E+03 energy without entropy= -0.424232157091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2617410E-01 (-0.2957367E-01)
number of electron 304.9999934 magnetization
augmentation part -2.5745990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
0.8629
free energy = -0.424279827373E+03 energy without entropy= -0.424256384001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1009165E-02 (-0.5395264E-03)
number of electron 304.9999934 magnetization
augmentation part -2.5721276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
1.2474 1.2474
free energy = -0.424278818207E+03 energy without entropy= -0.424256870523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1883646E-03 (-0.3933970E-03)
number of electron 304.9999934 magnetization
augmentation part -2.5765804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
1.9593 1.0139 0.6591
free energy = -0.424278629843E+03 energy without entropy= -0.424254689904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4543547E-04 (-0.1304154E-03)
number of electron 304.9999934 magnetization
augmentation part -2.5778710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.1706 0.8026 0.7027 0.7027
free energy = -0.424278675278E+03 energy without entropy= -0.424256668212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3193177E-04 (-0.1851531E-04)
number of electron 304.9999934 magnetization
augmentation part -2.5772297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.2926 1.0317 1.0317 0.8836 0.5129
free energy = -0.424278643347E+03 energy without entropy= -0.424256005727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1018270E-06 (-0.2530755E-04)
number of electron 304.9999934 magnetization
augmentation part -2.5755618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
2.3236 1.0867 1.0867 0.9939 0.9939 0.5132
free energy = -0.424278643448E+03 energy without entropy= -0.424256117069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.5586018E-05 (-0.1225397E-05)
number of electron 304.9999934 magnetization
augmentation part -2.5755618 magnetization
free energy = -0.424278649034E+03 energy without entropy= -0.424256239044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.8941 7 -88.5020 8 -88.4999 9 -88.5634 10 -88.5368
11 -88.5122 12 -88.8324 13 -88.8020 14 -89.2389 15 -89.4370
16 -88.5360 17 -88.8499 18 -88.6379 19 -88.7448 20 -88.6790
21 -89.1116 22 -88.7319 23 -89.1309 24 -89.3301 25 -88.9078
26 -88.4876 27 -88.5594 28 -88.4832 29 -88.6564 30 -88.5605
31 -89.0410 32 -88.5767 33 -88.8473 34 -88.8016 35 -89.3415
36 -88.6989 37 -88.6000 38 -88.7462 39 -90.5057 40 -90.4935
41 -76.5053 42 -76.2550 43 -75.6651 44 -75.4213 45 -75.4997
46 -76.5822 47 -75.9427 48 -76.4832 49 -75.7792 50 -75.9260
51 -76.6670 52 -76.3369 53 -75.9353 54 -75.5767 55 -76.3702
56 -54.0706 57 -53.1574 58 -36.7166 59 -37.8781 60 -36.7046
61 -37.9100 62 -36.6503 63 -36.6965 64 -39.6384 65 -39.0723
66 -39.3084 67 -40.4271 68 -39.5629 69 -40.3456 70 -40.0879
71 -40.2917 72 -41.1946 73 -40.5585 74 -40.2430 75 -39.6362
76 -40.8118 77 -95.9771 78 -96.2121 79 -95.8901 80 -95.9219
E-fermi : 0.6193 XC(G=0): -5.7149 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.0106 2.00000
3 -20.8628 2.00000
4 -20.6911 2.00000
5 -20.6213 2.00000
6 -20.5126 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.581 37.095 -0.000 -0.001 -0.003 -0.000 -0.001 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24733.19745-29538.48896 24560.05170 159.13343 147.22482 -5.56092
Hartree 28636.60350-25049.93750 28358.90501 67.31020 26.36261 -20.55366
E(xc) -1156.57544 -1154.31856 -1155.44443 0.29138 0.60710 0.31921
Local -57512.38055 50560.99253-57033.55255 -202.61963 -142.90421 36.87068
n-local 1435.78555 1438.07129 1417.37706 1.92177 1.85738 -1.93226
augment -207.55473 -212.69133 -206.39573 -1.23361 -1.36763 0.60924
Kinetic 3958.27994 3815.25925 3937.40625 -25.00386 -34.61398 -9.90709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.7162024 -11.7527973 7.7077963 -0.2003268 -2.8339035 -0.1548000
in kB 12.7336874 -8.9527779 5.8714693 -0.1526004 -2.1587464 -0.1179200
external PRESSURE = 3.2174596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.494E+02 -.747E+02 -.290E+02 0.554E+02 0.751E+02 0.335E+02 -.598E+01 -.450E+00 -.452E+01 -.677E-04 0.166E-03 -.941E-04
-.323E+01 0.136E+01 -.705E+02 0.347E+01 -.118E+01 0.773E+02 -.268E+00 -.158E+00 -.676E+01 -.501E-04 -.696E-04 -.275E-03
0.360E+02 0.152E+03 0.401E+02 -.404E+02 -.157E+03 -.454E+02 0.426E+01 0.506E+01 0.518E+01 -.704E-03 0.127E-03 -.540E-03
-.578E+02 0.147E+03 0.139E+02 0.651E+02 -.152E+03 -.144E+02 -.689E+01 0.490E+01 0.226E+00 0.900E-04 0.141E-02 0.158E-02
0.639E+02 0.135E+03 -.357E+02 -.711E+02 -.139E+03 0.392E+02 0.679E+01 0.411E+01 -.318E+01 -.621E-03 0.126E-02 -.103E-02
0.695E+02 0.137E+03 -.141E+02 -.777E+02 -.141E+03 0.145E+02 0.763E+01 0.390E+01 -.128E+00 0.676E-04 0.173E-02 0.148E-03
0.450E+02 0.149E+03 -.227E+02 -.510E+02 -.154E+03 0.270E+02 0.565E+01 0.479E+01 -.411E+01 -.276E-03 0.148E-02 0.112E-02
0.282E+02 0.147E+03 0.459E+02 -.312E+02 -.151E+03 -.508E+02 0.319E+01 0.438E+01 0.549E+01 -.781E-03 0.470E-03 -.106E-02
-.617E+02 0.142E+03 -.381E+01 0.685E+02 -.146E+03 0.317E+01 -.683E+01 0.475E+01 0.302E+00 -.942E-03 0.184E-02 -.122E-02
-.118E+03 -.718E+03 -.143E+03 0.120E+03 0.719E+03 0.145E+03 -.220E+01 -.653E+00 -.188E+01 0.327E-03 0.754E-03 0.165E-03
-.201E+00 -.748E+03 0.173E+03 -.182E+00 0.749E+03 -.175E+03 0.380E+00 -.120E+01 0.269E+01 -.228E-03 0.115E-02 -.123E-03
0.121E+03 -.759E+03 -.115E+03 -.123E+03 0.761E+03 0.116E+03 0.238E+01 -.126E+01 -.122E+01 -.255E-03 0.471E-03 -.284E-03
-.129E+03 -.719E+03 -.417E+02 0.131E+03 0.720E+03 0.431E+02 -.247E+01 -.109E+01 -.135E+01 0.276E-03 0.128E-02 0.751E-04
-----------------------------------------------------------------------------------------------
-.128E+02 -.262E+02 -.355E+02 0.853E-13 0.909E-12 0.711E-13 0.129E+02 0.262E+02 0.355E+02 -.722E-02 0.740E-01 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11527 11.78382 0.68813 0.002674 0.005704 -0.006187
0.02166 13.69290 4.78051 0.006170 0.023390 0.009695
1.91422 11.76639 2.16515 -0.000003 0.001628 0.001877
1.90686 13.78351 3.41445 0.005033 0.027697 -0.022992
0.00000 6.00516 4.68704 -0.110454 0.228415 0.700584
1.91578 6.00516 3.44091 -0.232051 -0.037585 -0.495722
0.00000 7.85188 0.68394 0.110577 -0.265993 -0.652037
1.91578 7.85188 2.02538 -0.139757 0.309729 -0.292131
0.00000 9.78944 4.73287 0.173267 -0.314290 0.034338
1.91578 9.78944 3.39507 0.063081 -0.317158 0.090747
0.04646 11.72353 6.04556 -0.009665 -0.018981 0.007550
0.02036 13.83264 10.18819 0.001366 -0.067497 -0.014755
1.93910 11.78977 7.46846 -0.000225 0.017989 0.005068
1.88831 13.80460 8.81111 -0.007452 -0.031548 0.034103
1.91578 6.00516 8.85954 -0.552517 0.734637 0.174210
0.00000 7.85188 6.10257 -0.042319 0.307283 -0.240530
1.91578 7.85188 7.44401 0.046036 -0.080020 -0.554720
0.00000 9.78944 10.15150 0.439842 -0.347212 0.602679
1.91578 9.78944 8.81370 0.116477 0.089767 -0.261309
3.73748 11.72217 0.72682 -0.010324 -0.007828 -0.004119
3.87408 13.78145 4.68035 0.008356 -0.047384 -0.009071
5.77576 11.72181 2.05390 0.014296 -0.010570 -0.003858
5.80985 13.65865 3.37440 -0.027902 0.024253 -0.022779
3.83155 6.00516 4.68704 -0.084169 -0.012228 0.972466
5.74733 6.00516 3.44091 0.336342 0.350225 -0.462303
3.83155 7.85188 0.68394 -0.115849 0.169516 0.030108
5.74733 7.85188 2.02538 0.050227 0.232568 -0.322312
3.83155 9.78944 4.73287 -0.164211 -0.339550 0.432311
5.74733 9.78944 3.39507 -0.093197 -0.035231 0.035867
3.78755 11.79093 5.97789 -0.007109 -0.017482 0.002618
3.73002 13.75734 10.25652 0.005858 -0.059853 -0.054251
5.72228 11.66410 7.24508 -0.003516 0.019551 -0.006201
5.70819 13.28460 9.02781 0.000974 -0.002080 0.000565
3.83155 6.00516 10.10567 -0.127356 -0.290189 0.751246
5.74733 6.00516 8.85954 0.645538 0.461546 -0.063189
5.74733 7.85188 7.44401 -0.043256 -0.377552 -0.325801
3.83155 9.78944 10.15150 -0.369046 -0.364043 0.365957
5.74733 9.78944 8.81370 -0.225441 0.446078 -0.633716
2.08201 16.86126 7.94404 -0.011710 0.048955 0.062206
3.94745 16.85811 5.43373 0.053806 -0.013796 -0.019449
1.84463 15.23012 7.86302 0.009511 0.002272 -0.039191
4.00282 15.23542 5.53628 0.003656 0.078746 0.013910
7.52211 15.00544 5.80776 -0.014469 -0.000731 -0.031135
1.71833 15.15047 2.49016 -0.015025 -0.014384 0.035749
0.04206 15.27173 0.16204 0.041343 0.059031 -0.025073
5.83131 15.01441 2.29369 0.015285 -0.069891 -0.004695
3.70426 15.03153 0.51197 -0.041384 0.034220 0.005420
5.74046 11.73759 9.80616 0.044163 0.030535 -0.011696
-0.13785 4.51377 5.46959 0.355896 0.155431 0.360081
1.83032 4.45298 2.77996 -0.322665 0.164079 0.017556
1.71562 4.37494 8.45861 0.450844 0.390355 -0.363617
3.84347 4.32359 5.04831 0.668540 0.343982 0.092596
5.72156 4.44790 2.78703 0.355044 0.209392 -0.335359
3.67887 4.45547 10.75748 -0.105367 -0.321263 -0.170011
5.93712 4.42266 8.42076 -0.122187 -0.205446 0.072742
2.39891 17.50029 6.22606 -0.010466 -0.002238 -0.018615
3.97657 21.21424 5.06202 0.001758 0.007612 0.000734
2.89472 21.27749 4.88885 -0.001023 0.003718 0.002556
1.54098 17.20577 5.59571 -0.007391 -0.006682 -0.002842
4.43268 22.19317 4.86942 -0.003459 0.005409 0.002066
2.43007 18.60086 6.25569 0.005033 -0.002355 0.009293
4.41296 20.46849 4.38642 -0.003477 0.011383 0.003765
4.17050 20.92202 6.10184 -0.000215 0.005353 -0.003204
0.51748 15.05238 6.53623 0.010641 -0.001472 0.016122
2.32530 15.25786 1.71687 0.019839 0.001722 -0.028984
7.20635 15.30299 1.00910 -0.025275 0.005809 0.041623
5.62524 15.86609 2.73766 -0.006888 0.052846 0.013553
4.50301 15.06637 1.10212 0.038573 -0.008397 0.014052
5.78360 11.77355 10.80492 -0.021694 0.014037 0.021813
7.03199 3.94979 4.85741 -0.191296 -0.568256 -0.106737
2.63129 3.91517 2.76846 0.327255 -0.057998 -0.334502
0.94154 3.93784 8.82003 -0.382395 -0.270578 0.233712
2.97471 3.90636 5.05475 -0.578799 -0.232577 0.265597
5.06953 3.92139 3.26606 -0.393742 -0.442957 0.205148
3.26733 3.91626 10.03486 0.230314 0.067427 0.579281
6.74865 3.89797 8.39656 -0.015501 0.168158 -0.341621
3.64589 17.31618 9.18374 -0.016063 -0.010433 -0.017669
4.01421 17.45205 3.43442 -0.003266 0.003173 0.009723
0.42734 17.78641 8.72539 0.028698 -0.030204 -0.019142
5.61222 17.70305 6.26117 -0.026740 -0.009689 -0.009765
-----------------------------------------------------------------------------------
total drift: 0.028017 0.081957 -0.005894
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.2786490344 eV
energy without entropy= -424.2562390436 energy(sigma->0) = -424.27117904
d Force = 0.6373073E-01[ 0.508E-01, 0.766E-01] d Energy = 0.6370428E-01 0.265E-04
d Force = 0.4249743E+01[ 0.421E+01, 0.429E+01] d Ewald = 0.4249821E+01-0.785E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.063704 1 .order -0.063731 -0.076612 -0.050850
(g-gl).g = 0.464E+00 g.g = 0.495E+00 gl.gl = 0.358E+00
g(Force) = 0.495E+00 g(Stress)= 0.000E+00 ortho = 0.159E-01
gamma = 1.29621
trial = 0.14869
opt step = 0.44219 (harmonic = 0.44219) maximal distance =0.06336617
next E = -424.328861 (d E = -0.11392)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4743640E-01 (-0.3600933E+01)
number of electron 304.9999910 magnetization
augmentation part -2.5827402 magnetization
free energy = -0.424231207049E+03 energy without entropy= -0.424211269985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1049373E+00 (-0.1193544E+00)
number of electron 304.9999909 magnetization
augmentation part -2.5894881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
0.8504
free energy = -0.424336144391E+03 energy without entropy= -0.424312191513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4337653E-02 (-0.2210694E-02)
number of electron 304.9999909 magnetization
augmentation part -2.5852241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
1.2355 1.2355
free energy = -0.424331806738E+03 energy without entropy= -0.424311058200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6691532E-03 (-0.1972366E-02)
number of electron 304.9999909 magnetization
augmentation part -2.5966493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
1.9136 1.0002 0.6340
free energy = -0.424331137585E+03 energy without entropy= -0.424306222576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1110166E-03 (-0.5434809E-03)
number of electron 304.9999909 magnetization
augmentation part -2.5995655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.1393 0.8238 0.6872 0.6872
free energy = -0.424331248602E+03 energy without entropy= -0.424310136257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1761387E-03 (-0.8270807E-04)
number of electron 304.9999909 magnetization
augmentation part -2.5979424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.2838 1.0010 1.0010 0.8834 0.5177
free energy = -0.424331072463E+03 energy without entropy= -0.424308748738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1748547E-04 (-0.1162820E-03)
number of electron 304.9999909 magnetization
augmentation part -2.5943330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.3299 1.0933 1.0933 0.9761 0.9761 0.5133
free energy = -0.424331054978E+03 energy without entropy= -0.424309089888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2284440E-04 (-0.6034214E-05)
number of electron 304.9999909 magnetization
augmentation part -2.5942559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.4422 1.5913 1.0057 1.0057 1.1357 0.7103 0.5212
free energy = -0.424331077822E+03 energy without entropy= -0.424309332850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3386716E-04 (-0.6894309E-05)
number of electron 304.9999909 magnetization
augmentation part -2.5941605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.4618 1.2442 1.2442 1.0125 1.0125 0.5244 0.7769 0.7769
free energy = -0.424331111689E+03 energy without entropy= -0.424309186898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1080409E-04 (-0.1691537E-05)
number of electron 304.9999909 magnetization
augmentation part -2.5944785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
2.4822 1.9263 1.0538 1.0538 0.9632 0.9632 0.9916 0.5244 0.7336
free energy = -0.424331122493E+03 energy without entropy= -0.424309234564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2250746E-04 (-0.1627384E-05)
number of electron 304.9999909 magnetization
augmentation part -2.5944513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.6418 1.9317 1.0662 1.0662 0.9204 0.9204 0.9561 0.5250 0.7941 0.7941
free energy = -0.424331145001E+03 energy without entropy= -0.424309237799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1376111E-04 (-0.4258825E-06)
number of electron 304.9999909 magnetization
augmentation part -2.5944154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.6891 2.1553 1.3117 1.3117 0.9358 0.9358 0.9727 0.9727 0.5248 0.8469
0.7341
free energy = -0.424331158762E+03 energy without entropy= -0.424309255791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2125772E-04 (-0.2091346E-06)
number of electron 304.9999909 magnetization
augmentation part -2.5943781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
3.3653 2.4907 1.6869 1.0001 1.0001 0.9284 0.9284 0.5249 1.0594 0.9574
0.9574 0.7524
free energy = -0.424331180020E+03 energy without entropy= -0.424309273232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1879359E-04 (-0.4365194E-06)
number of electron 304.9999909 magnetization
augmentation part -2.5943743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
3.5395 2.4946 1.6779 0.9731 0.9731 1.1070 1.1070 0.9553 0.9553 1.0053
0.5249 0.7502 0.7502
free energy = -0.424331198813E+03 energy without entropy= -0.424309290658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5665588E-05 (-0.1094720E-06)
number of electron 304.9999909 magnetization
augmentation part -2.5943743 magnetization
free energy = -0.424331204479E+03 energy without entropy= -0.424309294857E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6799 2 -88.8400 3 -88.4605 4 -88.7795 5 -88.7328
6 -88.9049 7 -88.5115 8 -88.5090 9 -88.5766 10 -88.5475
11 -88.5232 12 -88.8410 13 -88.8105 14 -89.2475 15 -89.4327
16 -88.5549 17 -88.8561 18 -88.6485 19 -88.7533 20 -88.6902
21 -89.1240 22 -88.7423 23 -89.1408 24 -89.3504 25 -88.9278
26 -88.5037 27 -88.5711 28 -88.5010 29 -88.6678 30 -88.5716
31 -89.0507 32 -88.5883 33 -88.8579 34 -88.8358 35 -89.3615
36 -88.7160 37 -88.6118 38 -88.7575 39 -90.5125 40 -90.4997
41 -76.5191 42 -76.2692 43 -75.6747 44 -75.4318 45 -75.5113
46 -76.5901 47 -75.9579 48 -76.4906 49 -75.7624 50 -75.9163
51 -76.6451 52 -76.3445 53 -75.9027 54 -75.5125 55 -76.3587
56 -54.0767 57 -53.1539 58 -36.7105 59 -37.8895 60 -36.6991
61 -37.9184 62 -36.6461 63 -36.6918 64 -39.6410 65 -39.0746
66 -39.3131 67 -40.4148 68 -39.5762 69 -40.3470 70 -40.0000
71 -40.1132 72 -40.9672 73 -40.3661 74 -40.1500 75 -39.7274
76 -40.9498 77 -95.9805 78 -96.2151 79 -95.8900 80 -95.9219
E-fermi : 0.6102 XC(G=0): -5.7176 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0229 2.00000
2 -20.9362 2.00000
3 -20.8681 2.00000
4 -20.6610 2.00000
5 -20.6127 2.00000
6 -20.5291 2.00000
7 -20.2977 2.00000
8 -20.2486 2.00000
9 -20.2242 2.00000
10 -20.1481 2.00000
11 -20.0665 2.00000
12 -19.9392 2.00000
13 -19.8530 2.00000
14 -19.8263 2.00000
15 -19.6364 2.00000
16 -16.3597 2.00000
17 -16.1927 2.00000
18 -15.6808 2.00000
19 -15.5873 2.00000
20 -13.1055 2.00000
21 -12.0822 2.00000
22 -11.0562 2.00000
23 -10.6842 2.00000
24 -10.5303 2.00000
25 -10.2260 2.00000
26 -10.1308 2.00000
27 -9.9779 2.00000
28 -9.7221 2.00000
29 -9.6535 2.00000
30 -9.4692 2.00000
31 -9.4548 2.00000
32 -9.3510 2.00000
33 -9.2438 2.00000
34 -9.1781 2.00000
35 -9.1311 2.00000
36 -9.0377 2.00000
37 -8.9593 2.00000
38 -8.8016 2.00000
39 -8.6866 2.00000
40 -8.5821 2.00000
41 -8.3812 2.00000
42 -8.3463 2.00000
43 -8.3125 2.00000
44 -8.1816 2.00000
45 -8.0830 2.00000
46 -7.9264 2.00000
47 -7.7077 2.00000
48 -7.5533 2.00000
49 -7.4082 2.00000
50 -7.3387 2.00000
51 -7.2529 2.00000
52 -7.1934 2.00000
53 -7.1114 2.00000
54 -6.9549 2.00000
55 -6.7201 2.00000
56 -6.6606 2.00000
57 -6.5835 2.00000
58 -6.5085 2.00000
59 -6.4372 2.00000
60 -6.3909 2.00000
61 -6.2709 2.00000
62 -6.1939 2.00000
63 -6.0547 2.00000
64 -5.8991 2.00000
65 -5.8424 2.00000
66 -5.8203 2.00000
67 -5.6978 2.00000
68 -5.6679 2.00000
69 -5.5730 2.00000
70 -5.4773 2.00000
71 -5.4347 2.00000
72 -5.2781 2.00000
73 -5.2093 2.00000
74 -5.1493 2.00000
75 -5.1251 2.00000
76 -5.0675 2.00000
77 -4.9053 2.00000
78 -4.7886 2.00000
79 -4.6746 2.00000
80 -4.6029 2.00000
81 -4.5385 2.00000
82 -4.5088 2.00000
83 -4.5055 2.00000
84 -4.4766 2.00000
85 -4.4259 2.00000
86 -4.4035 2.00000
87 -4.3491 2.00000
88 -4.3112 2.00000
89 -4.1952 2.00000
90 -4.1573 2.00000
91 -4.1167 2.00000
92 -4.0735 2.00000
93 -4.0183 2.00000
94 -3.9332 2.00000
95 -3.8263 2.00000
96 -3.8044 2.00000
97 -3.7881 2.00000
98 -3.7022 2.00000
99 -3.6700 2.00000
100 -3.6113 2.00000
101 -3.5589 2.00000
102 -3.5162 2.00000
103 -3.4692 2.00000
104 -3.4497 2.00000
105 -3.4177 2.00000
106 -3.3974 2.00000
107 -3.3614 2.00000
108 -3.3138 2.00000
109 -3.1570 2.00000
110 -3.0861 2.00000
111 -3.0250 2.00000
112 -2.9904 2.00000
113 -2.9357 2.00000
114 -2.9059 2.00000
115 -2.8577 2.00000
116 -2.7907 2.00000
117 -2.7629 2.00000
118 -2.6982 2.00000
119 -2.6805 2.00000
120 -2.6591 2.00000
121 -2.6287 2.00000
122 -2.6080 2.00000
123 -2.5655 2.00000
124 -2.5451 2.00000
125 -2.3187 2.00000
126 -2.2639 2.00000
127 -2.2483 2.00000
128 -2.1390 2.00000
129 -1.8719 2.00000
130 -1.7313 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24714.20828-29566.27383 24598.69715 154.61018 153.47211 -14.58197
Hartree 28624.08006-25064.39752 28377.99227 66.59192 27.41257 -23.21338
E(xc) -1156.28481 -1154.00334 -1155.07101 0.28233 0.60148 0.26672
Local -57483.00063 50601.41490-57088.11953 -198.90051 -148.93752 46.64162
n-local 1436.22664 1438.08328 1417.94462 2.00786 2.05662 -1.94788
augment -207.53484 -212.74676 -206.72404 -1.16826 -1.44386 0.74464
Kinetic 3958.14106 3815.39365 3932.85384 -24.26507 -34.99071 -7.43541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.1962509 -13.1691304 6.9337863 -0.8415534 -1.8293028 0.4743252
in kB 11.5758534 -10.0316798 5.2818616 -0.6410593 -1.3934845 0.3613206
external PRESSURE = 2.2753451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.362E+02 0.160E+02 -.220E+02 0.370E+02 -.160E+02 0.223E+02 -.789E+00 0.394E-02 -.272E+00 0.248E-04 -.382E-04 0.216E-04
-.208E+01 -.544E+02 0.367E+02 0.295E+01 0.534E+02 -.380E+02 -.837E+00 0.103E+01 0.128E+01 0.182E-04 -.397E-04 -.853E-04
0.152E+01 0.203E+02 -.142E+02 -.158E+01 -.206E+02 0.138E+02 0.620E-01 0.260E+00 0.462E+00 -.436E-05 -.232E-04 -.132E-05
-.562E+00 -.546E+02 -.402E+02 0.297E+00 0.549E+02 0.418E+02 0.243E+00 -.284E+00 -.159E+01 0.270E-04 -.686E-04 0.106E-03
-.121E+02 0.182E+03 0.108E+02 0.113E+02 -.181E+03 -.134E+02 0.617E+00 -.108E+01 0.347E+01 -.686E-04 -.854E-03 0.383E-03
0.365E+01 0.178E+03 -.572E+01 -.397E+01 -.176E+03 0.804E+01 0.964E-01 -.114E+01 -.284E+01 0.325E-04 -.379E-03 0.234E-04
-.211E+01 0.224E+03 0.232E+02 0.228E+01 -.223E+03 -.224E+02 -.569E-01 -.150E+01 -.145E+01 -.210E-04 -.183E-03 -.213E-04
0.612E+01 0.178E+03 0.958E+01 -.641E+01 -.178E+03 -.943E+01 0.145E+00 0.616E+00 -.422E+00 -.163E-04 -.211E-03 -.118E-04
-.116E+01 0.104E+03 -.772E+01 0.149E+01 -.104E+03 0.718E+01 -.168E+00 -.270E+00 0.574E+00 -.261E-05 -.914E-04 -.113E-04
-.311E+01 0.107E+03 -.860E+01 0.349E+01 -.107E+03 0.938E+01 -.319E+00 -.590E+00 -.687E+00 -.289E-04 -.895E-04 -.175E-04
-.522E+01 0.231E+02 0.159E+01 0.433E+01 -.224E+02 -.222E+01 0.865E+00 -.704E+00 0.665E+00 0.470E-05 -.276E-04 -.144E-04
-.340E+01 -.926E+02 0.426E+02 0.314E+01 0.922E+02 -.435E+02 0.283E+00 0.399E+00 0.892E+00 0.810E-05 -.464E-04 -.805E-04
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0.259E+02 0.187E+03 -.173E+02 -.232E+02 -.183E+03 0.201E+02 -.315E+01 -.283E+01 -.261E+01 -.775E-04 -.380E-03 -.183E-03
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-.275E+02 0.177E+03 0.169E+02 0.261E+02 -.178E+03 -.169E+02 0.142E+01 0.984E+00 -.530E+00 -.140E-04 -.202E-03 -.249E-04
-.273E+02 0.139E+03 -.169E+01 0.270E+02 -.139E+03 0.132E+01 0.720E+00 0.236E+00 0.975E+00 0.192E-04 -.152E-03 0.926E-05
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0.338E+02 0.253E+02 -.245E+02 -.350E+02 -.249E+02 0.243E+02 0.116E+01 -.384E+00 0.153E+00 -.281E-04 -.215E-04 0.204E-04
0.323E+01 -.375E+02 0.153E+02 -.398E+01 0.348E+02 -.195E+02 0.778E+00 0.261E+01 0.414E+01 -.145E-04 -.673E-05 -.775E-04
-.112E+01 0.257E+02 -.355E+02 0.147E+01 -.257E+02 0.360E+02 -.336E+00 0.178E-01 -.544E+00 0.605E-05 -.315E-04 0.111E-04
-.885E+01 -.549E+02 -.419E+02 0.834E+01 0.525E+02 0.456E+02 0.474E+00 0.238E+01 -.375E+01 -.610E-05 -.152E-04 0.700E-04
0.200E+01 0.145E+03 -.464E+02 -.253E+01 -.146E+03 0.403E+02 0.452E+00 0.120E+01 0.706E+01 0.637E-04 -.617E-03 0.667E-04
-.755E+01 0.176E+03 0.271E+01 0.800E+01 -.175E+03 -.366E-01 -.123E+00 -.879E+00 -.323E+01 -.568E-04 -.399E-03 0.671E-04
0.188E+01 0.184E+03 0.146E+01 -.202E+01 -.184E+03 -.155E+01 0.284E-01 0.506E+00 0.117E+00 0.227E-04 -.204E-03 0.109E-04
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0.122E+01 0.128E+03 -.275E+02 -.153E+01 -.128E+03 0.268E+02 0.144E+00 -.744E+00 0.112E+01 0.225E-05 -.106E-03 -.102E-04
0.337E+01 0.107E+03 -.119E+02 -.374E+01 -.107E+03 0.127E+02 0.271E+00 -.148E-01 -.769E+00 0.294E-04 -.102E-03 -.218E-04
0.572E+01 0.195E+02 0.218E+01 -.465E+01 -.200E+02 -.225E+01 -.110E+01 0.450E+00 0.811E-01 -.358E-05 -.145E-05 0.305E-05
0.746E+01 -.952E+02 0.593E+02 -.678E+01 0.930E+02 -.604E+02 -.697E+00 0.210E+01 0.101E+01 -.761E-05 -.537E-04 -.110E-03
0.384E+01 0.123E+02 0.443E+02 -.408E+01 -.128E+02 -.442E+02 0.263E+00 0.489E+00 -.167E+00 0.620E-05 -.254E-04 -.394E-04
0.468E+01 -.207E+03 0.821E+02 -.392E+01 0.206E+03 -.806E+02 -.763E+00 0.323E+00 -.144E+01 -.398E-05 0.191E-03 -.604E-04
-.143E+02 0.195E+03 0.134E+02 0.135E+02 -.194E+03 -.164E+02 0.566E+00 -.122E+01 0.407E+01 -.662E-04 -.235E-03 0.213E-03
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0.279E+02 0.182E+03 0.197E+02 -.263E+02 -.182E+03 -.184E+02 -.161E+01 -.227E+00 -.166E+01 0.197E-04 -.248E-03 0.188E-04
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0.176E+01 0.164E+03 0.433E+02 -.174E+01 -.166E+03 -.438E+02 -.240E+00 0.238E+01 -.123E+00 0.156E-04 -.217E-03 -.241E-04
0.405E+01 -.405E+03 -.362E+02 -.319E+01 0.405E+03 0.311E+02 -.887E+00 -.237E-01 0.525E+01 0.587E-06 0.309E-03 -.762E-04
-.118E+02 -.397E+03 0.222E+02 0.701E+01 0.396E+03 -.189E+02 0.488E+01 0.130E+01 -.332E+01 0.119E-04 0.507E-03 -.319E-04
0.116E+02 -.294E+03 0.472E+00 -.150E+02 0.287E+03 -.159E+02 0.332E+01 0.745E+01 0.153E+02 0.123E-04 0.303E-03 -.201E-04
-.339E+02 -.283E+03 -.497E+02 0.372E+02 0.275E+03 0.665E+02 -.332E+01 0.820E+01 -.168E+02 0.663E-05 0.440E-03 -.129E-03
0.663E+02 -.381E+03 0.738E+01 -.946E+02 0.403E+03 -.158E+02 0.283E+02 -.224E+02 0.841E+01 0.787E-04 0.295E-03 -.263E-04
0.647E+02 -.464E+03 -.107E+02 -.907E+02 0.486E+03 0.211E+02 0.260E+02 -.222E+02 -.104E+02 0.126E-03 0.206E-03 0.895E-04
-.200E+01 -.504E+03 0.177E+02 0.215E+02 0.531E+03 -.333E+02 -.195E+02 -.270E+02 0.156E+02 -.668E-04 0.170E-03 -.326E-04
-.451E+02 -.398E+03 0.338E+02 0.539E+02 0.387E+03 -.632E+02 -.878E+01 0.110E+02 0.294E+02 -.350E-04 0.300E-03 0.112E-03
0.210E+02 -.441E+03 0.220E+02 -.473E+02 0.463E+03 -.254E+02 0.263E+02 -.218E+02 0.346E+01 0.121E-03 0.997E-04 -.405E-04
-.282E+00 0.315E+02 0.428E+02 -.584E+00 -.487E+02 -.627E+02 0.906E+00 0.172E+02 0.199E+02 0.112E-03 0.738E-04 0.111E-03
-.270E+02 0.565E+03 -.943E+02 0.421E+02 -.568E+03 0.132E+03 -.149E+02 0.290E+01 -.377E+02 -.100E-03 -.142E-03 0.411E-03
0.739E+02 0.578E+03 0.937E+02 -.109E+03 -.585E+03 -.105E+03 0.350E+02 0.585E+01 0.115E+02 0.171E-03 0.408E-03 0.202E-03
-.130E+02 0.576E+03 0.344E+02 0.409E+02 -.587E+03 -.572E+02 -.282E+02 0.111E+02 0.227E+02 -.282E-04 0.842E-03 -.719E-03
-.302E+02 0.584E+03 -.912E+02 0.648E+02 -.594E+03 0.980E+02 -.347E+02 0.987E+01 -.671E+01 0.619E-03 0.124E-04 0.177E-03
-.617E+02 0.579E+03 0.131E+03 0.865E+02 -.585E+03 -.163E+03 -.246E+02 0.608E+01 0.314E+02 -.277E-03 0.238E-03 0.279E-03
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0.243E+02 0.573E+03 -.340E+01 -.574E+02 -.582E+03 -.280E+01 0.324E+02 0.890E+01 0.637E+01 0.641E-03 0.128E-02 -.804E-03
0.380E+02 -.415E+03 0.286E+02 -.369E+02 0.414E+03 -.278E+02 -.108E+01 0.100E+01 -.863E+00 -.431E-05 0.336E-03 -.879E-04
-.604E+00 -.262E+03 0.140E+02 0.755E+00 0.262E+03 -.141E+02 -.155E+00 0.143E+00 0.973E-01 -.263E-05 -.227E-03 -.112E-03
0.524E+02 -.659E+02 0.124E+02 -.578E+02 0.662E+02 -.132E+02 0.539E+01 -.325E+00 0.878E+00 0.311E-04 -.648E-04 -.799E-05
0.462E+02 -.906E+02 0.397E+02 -.504E+02 0.892E+02 -.429E+02 0.423E+01 0.138E+01 0.311E+01 0.110E-05 0.971E-04 -.740E-05
-.220E+02 -.864E+02 0.115E+02 0.243E+02 0.913E+02 -.125E+02 -.229E+01 -.489E+01 0.967E+00 -.182E-04 -.128E-03 -.122E-04
0.901E+01 -.151E+03 0.259E+01 -.889E+01 0.157E+03 -.247E+01 -.110E+00 -.544E+01 -.114E+00 0.191E-05 0.394E-04 -.385E-04
-.222E+02 -.482E+02 0.389E+02 0.244E+02 0.444E+02 -.423E+02 -.220E+01 0.375E+01 0.340E+01 -.920E-05 -.143E-04 0.421E-04
-.994E+01 -.608E+02 -.488E+02 0.109E+02 0.594E+02 0.540E+02 -.998E+00 0.146E+01 -.520E+01 -.457E-05 -.724E-04 -.124E-03
-.304E+02 -.577E+02 -.460E+02 0.356E+02 0.583E+02 0.519E+02 -.514E+01 -.544E+00 -.589E+01 0.807E-04 0.629E-04 0.833E-04
-.307E+02 -.860E+02 0.502E+02 0.353E+02 0.870E+02 -.563E+02 -.460E+01 -.103E+01 0.611E+01 0.725E-04 0.667E-04 -.740E-04
0.303E+02 -.864E+02 -.548E+02 -.342E+02 0.869E+02 0.617E+02 0.390E+01 -.461E+00 -.685E+01 -.543E-04 0.529E-04 0.836E-04
0.183E+01 -.151E+03 -.260E+02 -.346E+01 0.158E+03 0.294E+02 0.163E+01 -.696E+01 -.341E+01 -.259E-04 0.167E-03 0.636E-04
-.494E+02 -.747E+02 -.290E+02 0.554E+02 0.751E+02 0.335E+02 -.598E+01 -.449E+00 -.452E+01 0.987E-04 0.472E-04 0.713E-04
-.273E+01 0.117E+01 -.704E+02 0.293E+01 -.986E+00 0.772E+02 -.221E+00 -.173E+00 -.674E+01 0.813E-05 0.151E-05 0.143E-03
0.335E+02 0.152E+03 0.416E+02 -.375E+02 -.157E+03 -.467E+02 0.393E+01 0.500E+01 0.520E+01 0.242E-03 0.359E-03 0.394E-03
-.566E+02 0.146E+03 0.140E+02 0.630E+02 -.151E+03 -.146E+02 -.658E+01 0.468E+01 0.349E+00 -.121E-04 0.168E-03 0.102E-03
0.625E+02 0.133E+03 -.366E+02 -.686E+02 -.137E+03 0.397E+02 0.639E+01 0.376E+01 -.315E+01 0.277E-03 0.390E-03 -.255E-03
0.680E+02 0.136E+03 -.144E+02 -.751E+02 -.140E+03 0.149E+02 0.719E+01 0.370E+01 -.230E+00 0.212E-03 0.143E-03 -.196E-04
0.437E+02 0.149E+03 -.240E+02 -.493E+02 -.154E+03 0.283E+02 0.543E+01 0.471E+01 -.415E+01 0.680E-05 0.135E-03 0.936E-04
0.264E+02 0.147E+03 0.494E+02 -.295E+02 -.152E+03 -.553E+02 0.306E+01 0.456E+01 0.598E+01 0.766E-04 0.463E-03 0.292E-03
-.639E+02 0.141E+03 -.267E+01 0.717E+02 -.146E+03 0.180E+01 -.727E+01 0.483E+01 0.466E+00 0.451E-03 0.339E-04 -.196E-03
-.117E+03 -.718E+03 -.143E+03 0.120E+03 0.719E+03 0.145E+03 -.221E+01 -.662E+00 -.190E+01 0.771E-04 0.349E-03 -.106E-03
-.242E+00 -.748E+03 0.173E+03 -.141E+00 0.749E+03 -.175E+03 0.380E+00 -.121E+01 0.270E+01 0.364E-04 0.675E-03 0.117E-03
0.121E+03 -.759E+03 -.114E+03 -.123E+03 0.761E+03 0.116E+03 0.240E+01 -.128E+01 -.123E+01 -.935E-04 0.229E-03 -.189E-03
-.129E+03 -.719E+03 -.416E+02 0.131E+03 0.720E+03 0.430E+02 -.249E+01 -.110E+01 -.135E+01 0.441E-04 0.636E-03 -.130E-03
-----------------------------------------------------------------------------------------------
-.155E+02 -.235E+02 -.361E+02 0.284E-13 -.182E-11 0.284E-13 0.155E+02 0.236E+02 0.361E+02 0.240E-02 0.514E-02 0.887E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11539 11.78428 0.68787 0.002580 0.002462 0.002025
0.02087 13.69252 4.78122 0.026588 0.040659 -0.007593
1.91453 11.76649 2.16607 0.003946 0.003212 -0.014354
1.90788 13.78350 3.41368 -0.022469 0.029607 -0.001637
0.00000 6.00516 4.68704 -0.139453 0.008414 0.869021
1.91578 6.00516 3.44091 -0.228002 -0.029037 -0.518506
0.00000 7.85188 0.68394 0.110260 -0.266647 -0.649451
1.91578 7.85188 2.02538 -0.146031 0.323224 -0.274839
0.00000 9.78944 4.73287 0.170462 -0.314514 0.033592
1.91578 9.78944 3.39507 0.063301 -0.319798 0.084048
0.04641 11.72344 6.04423 -0.022782 -0.020234 0.031806
0.01942 13.83337 10.18853 0.022922 -0.083697 -0.044208
1.93792 11.78930 7.46888 0.009834 0.017123 -0.007268
1.88818 13.80395 8.80925 -0.011413 -0.038381 0.071093
1.91578 6.00516 8.85954 -0.484266 0.808045 0.176144
0.00000 7.85188 6.10257 -0.039247 0.306602 -0.250444
1.91578 7.85188 7.44401 0.059290 -0.065051 -0.537193
0.00000 9.78944 10.15150 0.441453 -0.348631 0.605690
1.91578 9.78944 8.81370 0.113060 0.087955 -0.269812
3.73771 11.72198 0.72578 -0.014480 -0.010041 0.016326
3.87371 13.78118 4.68044 0.024314 -0.041171 -0.018925
5.77631 11.72190 2.05441 0.011757 -0.018779 -0.018049
5.81019 13.65782 3.37367 -0.035757 0.041304 -0.014817
3.83155 6.00516 4.68704 -0.073889 0.002219 0.969872
5.74733 6.00516 3.44091 0.324804 0.140753 -0.563098
3.83155 7.85188 0.68394 -0.109996 0.167862 0.022429
5.74733 7.85188 2.02538 0.058123 0.235366 -0.314467
3.83155 9.78944 4.73287 -0.164053 -0.337568 0.429300
5.74733 9.78944 3.39507 -0.091679 -0.038828 0.032758
3.78804 11.79126 5.97827 -0.029988 -0.023494 0.005284
3.73048 13.75662 10.25710 -0.013513 -0.075617 -0.094841
5.72108 11.66435 7.24530 0.022440 0.015821 -0.010020
5.70794 13.28576 9.02661 0.002109 -0.022068 0.019040
3.83155 6.00516 10.10567 -0.198508 -0.779064 1.076725
5.74733 6.00516 8.85954 0.636152 0.307197 -0.081198
5.74733 7.85188 7.44401 -0.060962 -0.368371 -0.318998
3.83155 9.78944 10.15150 -0.367166 -0.361877 0.364494
5.74733 9.78944 8.81370 -0.223739 0.448031 -0.635645
2.08248 16.86019 7.94310 -0.021993 0.078526 0.092587
3.94696 16.85753 5.43367 0.072212 0.034542 -0.023578
1.84542 15.22958 7.86248 0.008082 -0.004496 -0.049418
4.00339 15.23599 5.53513 0.001976 0.042973 0.017682
7.52186 15.00642 5.80728 0.005800 -0.009353 -0.011478
1.71821 15.15104 2.49050 0.010925 -0.014949 0.006209
0.04284 15.27201 0.16127 0.027992 0.075400 0.009780
5.83170 15.01395 2.29240 0.000057 -0.018519 0.034318
3.70429 15.03061 0.51102 -0.039491 0.047338 0.024010
5.74534 11.73764 9.80618 0.039595 0.054179 -0.004909
-0.14471 4.51499 5.50069 0.246533 0.238335 -0.014546
1.82644 4.46528 2.75807 0.181931 -0.222833 0.043457
1.72861 4.38366 8.43578 -0.275779 -0.042361 -0.064457
3.85111 4.33118 5.06816 -0.034449 -0.006749 0.103141
5.71547 4.44570 2.76664 0.175622 0.274240 -0.095768
3.65574 4.44068 10.79954 0.244228 0.656391 -0.076086
5.93252 4.41882 8.41427 -0.717010 0.290684 0.174683
2.39855 17.50010 6.22614 0.007343 -0.008387 -0.021116
3.97656 21.21480 5.06210 -0.003700 0.007849 -0.000184
2.89443 21.27787 4.88901 0.006659 0.003787 0.003515
1.54124 17.20578 5.59584 -0.021902 -0.010399 -0.011929
4.43251 22.19394 4.86953 -0.005160 0.001461 0.002709
2.42986 18.60036 6.25636 0.006114 0.005443 0.008635
4.41292 20.46907 4.38635 -0.003836 0.013137 0.004643
4.17057 20.92241 6.10195 -0.000400 0.006597 -0.005921
0.51751 15.05218 6.53651 -0.010295 -0.001005 -0.006517
2.32579 15.25698 1.71649 -0.001315 0.004351 -0.006133
7.20649 15.30254 1.00860 -0.014466 0.011395 0.025202
5.62528 15.86658 2.73802 0.006558 -0.006798 -0.020074
4.50307 15.06527 1.10115 0.040035 -0.003296 0.018270
5.78156 11.77563 10.80576 -0.021397 0.010704 0.001708
7.05083 3.94128 4.86809 -0.055339 -0.418392 0.082987
2.63819 3.92142 2.73170 -0.179366 0.290961 -0.329500
0.94214 3.95302 8.82096 0.262773 0.029470 -0.074963
2.96900 3.90576 5.08756 0.111517 0.103251 0.244765
5.07230 3.91433 3.26297 -0.204934 -0.298657 0.078294
3.28683 3.91423 10.06372 -0.036980 -0.338630 0.133463
6.74260 3.91749 8.37367 0.592521 -0.223173 -0.404355
3.64617 17.31610 9.18393 -0.025201 -0.014973 -0.027261
4.01419 17.45297 3.43415 -0.002976 -0.002485 0.016196
0.42700 17.78573 8.72530 0.042738 -0.040025 -0.026636
5.61230 17.70395 6.26124 -0.041223 -0.018518 -0.015713
-----------------------------------------------------------------------------------
total drift: 0.027914 0.088954 0.013428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.3312044787 eV
energy without entropy= -424.3092948569 energy(sigma->0) = -424.32390127
d Force = 0.5298544E-01[ 0.560E-02, 0.100E+00] d Energy = 0.5255544E-01 0.430E-03
d Force = 0.8128081E+01[ 0.795E+01, 0.830E+01] d Ewald = 0.8128638E+01-0.556E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1678591E-01 (-0.2995163E+00)
number of electron 304.9999952 magnetization
augmentation part -2.5994331 magnetization
free energy = -0.424347984722E+03 energy without entropy= -0.424326733199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.8972218E-02 (-0.1035250E-01)
number of electron 304.9999952 magnetization
augmentation part -2.6045847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
0.8445
free energy = -0.424356956940E+03 energy without entropy= -0.424334447735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3098985E-03 (-0.3464911E-03)
number of electron 304.9999952 magnetization
augmentation part -2.6011556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
1.1034 1.1034
free energy = -0.424356647042E+03 energy without entropy= -0.424335119513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6325372E-04 (-0.1080227E-03)
number of electron 304.9999952 magnetization
augmentation part -2.6031266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
1.7090 1.0930 0.7302
free energy = -0.424356583788E+03 energy without entropy= -0.424333955054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3179666E-04 (-0.4277772E-04)
number of electron 304.9999952 magnetization
augmentation part -2.6041034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.1943 0.7894 0.7894 0.7272
free energy = -0.424356615585E+03 energy without entropy= -0.424335208117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2443987E-05 (-0.9860463E-05)
number of electron 304.9999952 magnetization
augmentation part -2.6041034 magnetization
free energy = -0.424356613141E+03 energy without entropy= -0.424334603322E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6786 2 -88.8367 3 -88.4585 4 -88.7761 5 -88.7352
6 -88.9061 7 -88.5093 8 -88.5069 9 -88.5747 10 -88.5454
11 -88.5207 12 -88.8397 13 -88.8077 14 -89.2448 15 -89.4279
16 -88.5541 17 -88.8529 18 -88.6465 19 -88.7504 20 -88.6883
21 -89.1218 22 -88.7402 23 -89.1378 24 -89.3529 25 -88.9265
26 -88.5011 27 -88.5688 28 -88.5008 29 -88.6656 30 -88.5701
31 -89.0491 32 -88.5863 33 -88.8564 34 -88.8354 35 -89.3552
36 -88.7144 37 -88.6092 38 -88.7551 39 -90.5074 40 -90.4930
41 -76.5109 42 -76.2633 43 -75.6719 44 -75.4293 45 -75.5038
46 -76.5895 47 -75.9513 48 -76.4888 49 -75.7605 50 -75.9095
51 -76.6435 52 -76.3442 53 -75.8946 54 -75.5087 55 -76.3595
56 -54.0700 57 -53.1542 58 -36.7113 59 -37.8823 60 -36.7003
61 -37.9115 62 -36.6467 63 -36.6924 64 -39.6356 65 -39.0679
66 -39.3013 67 -40.4108 68 -39.5639 69 -40.3424 70 -39.9250
71 -40.1289 72 -40.9700 73 -40.3349 74 -40.0509 75 -39.7137
76 -40.8089 77 -95.9801 78 -96.2123 79 -95.8918 80 -95.9213
E-fermi : 0.6121 XC(G=0): -5.7219 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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150 -0.0668 2.00002
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -20.9323 2.00000
3 -20.8609 2.00000
4 -20.6277 2.00000
5 -20.5847 2.00000
6 -20.5173 2.00000
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18 -15.7178 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24714.36641-29579.06213 24613.82729 154.57127 154.54496 -18.85051
Hartree 28626.51540-25074.59387 28389.03944 66.71481 27.87981 -24.54437
E(xc) -1156.17113 -1153.88398 -1154.93910 0.28421 0.60482 0.24865
Local -57486.43265 50623.96322-57114.02063 -199.11144 -150.31495 51.32336
n-local 1436.67136 1438.35500 1418.36795 2.02004 2.08068 -1.96565
augment -207.56152 -212.79617 -206.82744 -1.16867 -1.46220 0.80767
Kinetic 3957.67339 3815.05144 3931.60706 -24.27111 -35.16905 -6.48499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.4217404 -13.6060039 6.4150695 -0.9608872 -1.8359217 0.5341686
in kB 10.9858645 -10.3644714 4.8867254 -0.7319627 -1.3985266 0.4069068
external PRESSURE = 1.8360395 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.255E+01 0.114E+01 -.704E+02 0.273E+01 -.958E+00 0.771E+02 -.204E+00 -.173E+00 -.673E+01 0.443E-03 0.478E-03 0.112E-02
0.326E+02 0.152E+03 0.413E+02 -.363E+02 -.157E+03 -.461E+02 0.378E+01 0.493E+01 0.507E+01 0.243E-02 0.134E-02 0.392E-02
-.569E+02 0.146E+03 0.143E+02 0.635E+02 -.151E+03 -.150E+02 -.664E+01 0.470E+01 0.418E+00 -.550E-03 -.130E-02 -.153E-02
0.624E+02 0.133E+03 -.372E+02 -.685E+02 -.137E+03 0.403E+02 0.638E+01 0.374E+01 -.320E+01 -.273E-03 -.209E-03 -.825E-03
0.678E+02 0.136E+03 -.146E+02 -.747E+02 -.139E+03 0.151E+02 0.712E+01 0.366E+01 -.269E+00 0.815E-04 -.155E-02 0.139E-02
0.428E+02 0.149E+03 -.239E+02 -.480E+02 -.153E+03 0.278E+02 0.524E+01 0.460E+01 -.404E+01 0.220E-02 -.809E-03 -.199E-02
0.258E+02 0.147E+03 0.495E+02 -.287E+02 -.152E+03 -.553E+02 0.296E+01 0.458E+01 0.595E+01 0.192E-02 0.179E-02 0.371E-02
-.630E+02 0.140E+03 -.201E+01 0.702E+02 -.145E+03 0.108E+01 -.702E+01 0.459E+01 0.537E+00 -.462E-02 0.203E-02 -.422E-03
-.118E+03 -.718E+03 -.143E+03 0.120E+03 0.719E+03 0.145E+03 -.220E+01 -.657E+00 -.189E+01 -.238E-02 -.638E-02 -.188E-02
-.232E+00 -.748E+03 0.173E+03 -.153E+00 0.749E+03 -.175E+03 0.383E+00 -.121E+01 0.269E+01 0.506E-03 -.473E-02 0.914E-03
0.121E+03 -.759E+03 -.115E+03 -.123E+03 0.761E+03 0.116E+03 0.238E+01 -.127E+01 -.122E+01 0.373E-02 -.897E-02 -.131E-02
-.129E+03 -.719E+03 -.417E+02 0.131E+03 0.720E+03 0.431E+02 -.247E+01 -.109E+01 -.135E+01 -.288E-02 -.583E-02 -.988E-03
-----------------------------------------------------------------------------------------------
-.163E+02 -.234E+02 -.362E+02 0.568E-13 0.159E-11 0.135E-12 0.163E+02 0.234E+02 0.362E+02 0.725E-02 0.741E-01 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11545 11.78443 0.68782 0.003186 -0.001782 0.004381
0.02091 13.69283 4.78134 0.023954 0.031920 -0.015316
1.91466 11.76654 2.16619 0.003256 0.004726 -0.015214
1.90794 13.78379 3.41345 -0.022900 0.020755 0.007735
0.00000 6.00516 4.68704 -0.145193 -0.014935 0.888272
1.91578 6.00516 3.44091 -0.225608 -0.060877 -0.540266
0.00000 7.85188 0.68394 0.110516 -0.266127 -0.647730
1.91578 7.85188 2.02538 -0.146785 0.326268 -0.271296
0.00000 9.78944 4.73287 0.169806 -0.314517 0.033891
1.91578 9.78944 3.39507 0.061971 -0.320190 0.082273
0.04617 11.72321 6.04418 -0.020465 -0.014157 0.030968
0.01939 13.83274 10.18818 0.023577 -0.046043 -0.023914
1.93769 11.78934 7.46893 0.007103 0.014850 -0.005787
1.88802 13.80339 8.80945 -0.010376 -0.021778 0.054581
1.91578 6.00516 8.85954 -0.472357 0.824019 0.170815
0.00000 7.85188 6.10257 -0.037301 0.308752 -0.254615
1.91578 7.85188 7.44401 0.061418 -0.062287 -0.532571
0.00000 9.78944 10.15150 0.441497 -0.348847 0.605769
1.91578 9.78944 8.81370 0.112907 0.088425 -0.272478
3.73764 11.72183 0.72566 -0.012444 -0.010548 0.017740
3.87386 13.78070 4.68028 0.021791 -0.020773 -0.010921
5.77658 11.72174 2.05437 0.010589 -0.015972 -0.017885
5.80993 13.65801 3.37332 -0.029631 0.032817 -0.005696
3.83155 6.00516 4.68704 -0.071194 0.006872 0.971117
5.74733 6.00516 3.44091 0.319369 0.126177 -0.572764
3.83155 7.85188 0.68394 -0.109965 0.169648 0.018808
5.74733 7.85188 2.02538 0.059258 0.236775 -0.310555
3.83155 9.78944 4.73287 -0.164198 -0.337471 0.427378
5.74733 9.78944 3.39507 -0.090263 -0.039883 0.031431
3.78788 11.79112 5.97843 -0.029975 -0.022387 0.006284
3.73047 13.75566 10.25632 -0.014580 -0.050672 -0.068104
5.72098 11.66458 7.24526 0.021859 0.013059 -0.008640
5.70789 13.28586 9.02647 0.003850 -0.019481 0.014368
3.83155 6.00516 10.10567 -0.211936 -0.798237 1.113154
5.74733 6.00516 8.85954 0.612438 0.387092 -0.057639
5.74733 7.85188 7.44401 -0.063536 -0.363321 -0.317443
3.83155 9.78944 10.15150 -0.366755 -0.360914 0.365214
5.74733 9.78944 8.81370 -0.222557 0.449098 -0.637902
2.08239 16.86068 7.94377 -0.014527 0.050641 0.061818
3.94755 16.85772 5.43341 0.048681 0.037308 -0.019213
1.84572 15.22939 7.86184 0.008048 -0.004581 -0.036170
4.00357 15.23657 5.53499 0.003317 0.013786 0.007594
7.52184 15.00660 5.80704 0.008315 -0.004881 -0.003771
1.71829 15.15105 2.49065 0.016710 -0.006449 -0.006616
0.04334 15.27284 0.16115 0.017490 0.045205 0.009805
5.83181 15.01364 2.29239 -0.004178 0.000697 0.034027
3.70391 15.03083 0.51100 -0.019351 0.024687 0.018715
5.74708 11.73819 9.80613 0.037859 0.047871 0.005059
-0.14414 4.51772 5.50915 0.106344 0.067045 -0.231035
1.82719 4.46645 2.75244 0.092112 -0.140435 0.072109
1.72944 4.38565 8.42882 -0.284043 -0.046416 -0.059076
3.85288 4.33321 5.07469 -0.140693 -0.062255 0.105714
5.71554 4.44783 2.76004 -0.076173 0.063468 0.105290
3.65178 4.44316 10.81042 0.234506 0.656008 -0.155719
5.92407 4.42067 8.41422 -0.216982 -0.098447 0.138535
2.39852 17.49997 6.22595 0.011148 -0.006441 -0.013492
3.97652 21.21504 5.06212 -0.003509 0.007625 0.000432
2.89441 21.27801 4.88909 0.005390 0.004050 0.003312
1.54110 17.20567 5.59575 -0.020009 -0.009608 -0.010804
4.43241 22.19417 4.86958 -0.004815 0.002631 0.002450
2.42987 18.60028 6.25663 0.005164 0.004051 0.006180
4.41287 20.46937 4.38637 -0.003366 0.012394 0.003620
4.17058 20.92258 6.10192 -0.000456 0.006660 -0.005309
0.51742 15.05212 6.53652 -0.011797 0.000595 -0.008786
2.32592 15.25678 1.71632 -0.006347 0.004420 -0.000568
7.20638 15.30253 1.00871 -0.003757 0.010335 0.006955
5.62536 15.86665 2.73792 0.008688 -0.017247 -0.026016
4.50349 15.06493 1.10106 0.020170 -0.004152 0.003727
5.78078 11.77631 10.80601 -0.021818 0.010471 -0.005373
7.05550 3.93474 4.87188 0.088621 -0.225394 0.275903
2.63831 3.92606 2.71823 -0.092216 0.235451 -0.330281
0.94494 3.95751 8.82047 0.254847 0.008234 -0.069693
2.96854 3.90662 5.09908 0.219073 0.155949 0.233392
5.07102 3.90939 3.26289 0.047784 -0.079328 -0.111270
3.29186 3.91028 10.07305 -0.012280 -0.302982 0.177363
6.74686 3.92066 8.36329 0.122476 0.066303 -0.396172
3.64599 17.31593 9.18371 -0.016565 -0.012187 -0.019526
4.01416 17.45320 3.43424 -0.001560 -0.000911 0.010119
0.42733 17.78514 8.72501 0.027979 -0.031392 -0.018557
5.61191 17.70402 6.26110 -0.030604 -0.012832 -0.012114
-----------------------------------------------------------------------------------
total drift: 0.033802 0.075467 0.016100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.3566131407 eV
energy without entropy= -424.3346033219 energy(sigma->0) = -424.34927653
d Force = 0.2543890E-01[ 0.188E-01, 0.320E-01] d Energy = 0.2540866E-01 0.302E-04
d Force =-0.2500127E+01[-0.252E+01,-0.248E+01] d Ewald =-0.2500008E+01-0.119E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025409 1 .order -0.025439 -0.032049 -0.018829
(g-gl).g = 0.194E+00 g.g = 0.147E+00 gl.gl = 0.495E+00
g(Force) = 0.147E+00 g(Stress)= 0.000E+00 ortho = 0.191E-01
gamma = 0.39179
trial = 0.20739
opt step = 0.50280 (harmonic = 0.50280) maximal distance =0.02795228
next E = -424.370053 (d E = -0.03885)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4090587E-02 (-0.6070241E+00)
number of electron 305.0000003 magnetization
augmentation part -2.6098774 magnetization
free energy = -0.424352524998E+03 energy without entropy= -0.424331606907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1836692E-01 (-0.2121958E-01)
number of electron 305.0000003 magnetization
augmentation part -2.6168693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
0.8531
free energy = -0.424370891913E+03 energy without entropy= -0.424348189135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5705171E-03 (-0.6734374E-03)
number of electron 305.0000003 magnetization
augmentation part -2.6121708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
1.1198 1.1198
free energy = -0.424370321396E+03 energy without entropy= -0.424349040944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1054613E-03 (-0.2321973E-03)
number of electron 305.0000003 magnetization
augmentation part -2.6152417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
1.7516 1.0778 0.7142
free energy = -0.424370215935E+03 energy without entropy= -0.424347318159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6905002E-04 (-0.8624435E-04)
number of electron 305.0000003 magnetization
augmentation part -2.6166627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.1941 0.7620 0.7620 0.7632
free energy = -0.424370284985E+03 energy without entropy= -0.424349110649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5934882E-05 (-0.1901096E-04)
number of electron 305.0000003 magnetization
augmentation part -2.6159849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.3421 0.9845 0.9845 0.8547 0.5290
free energy = -0.424370279050E+03 energy without entropy= -0.424348298129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6243816E-05 (-0.2434440E-04)
number of electron 305.0000003 magnetization
augmentation part -2.6144993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
2.3823 1.0157 1.0157 0.9447 0.9447 0.5223
free energy = -0.424370285294E+03 energy without entropy= -0.424348510285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2393863E-05 (-0.1472276E-05)
number of electron 305.0000003 magnetization
augmentation part -2.6144993 magnetization
free energy = -0.424370287688E+03 energy without entropy= -0.424348545759E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6777 2 -88.8330 3 -88.4565 4 -88.7723 5 -88.7383
6 -88.9068 7 -88.5075 8 -88.5039 9 -88.5726 10 -88.5436
11 -88.5180 12 -88.8388 13 -88.8047 14 -89.2421 15 -89.4209
16 -88.5530 17 -88.8486 18 -88.6443 19 -88.7469 20 -88.6865
21 -89.1196 22 -88.7382 23 -89.1345 24 -89.3527 25 -88.9233
26 -88.4977 27 -88.5654 28 -88.5024 29 -88.6634 30 -88.5688
31 -89.0479 32 -88.5842 33 -88.8552 34 -88.8351 35 -89.3458
36 -88.7124 37 -88.6064 38 -88.7524 39 -90.5007 40 -90.4835
41 -76.4978 42 -76.2530 43 -75.6688 44 -75.4262 45 -75.4935
46 -76.5900 47 -75.9409 48 -76.4853 49 -75.7661 50 -75.8972
51 -76.6409 52 -76.3450 53 -75.8880 54 -75.5116 55 -76.3701
56 -54.0600 57 -53.1537 58 -36.7115 59 -37.8714 60 -36.7010
61 -37.9008 62 -36.6467 63 -36.6923 64 -39.6286 65 -39.0591
66 -39.2853 67 -40.4056 68 -39.5468 69 -40.3366 70 -39.8230
71 -40.1469 72 -40.9693 73 -40.2883 74 -39.9168 75 -39.6904
76 -40.6214 77 -95.9792 78 -96.2081 79 -95.8937 80 -95.9200
E-fermi : 0.6149 XC(G=0): -5.7262 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0172 2.00000
2 -20.9372 2.00000
3 -20.8636 2.00000
4 -20.5711 2.00000
5 -20.5607 2.00000
6 -20.5032 2.00000
7 -20.2795 2.00000
8 -20.1985 2.00000
9 -20.1411 2.00000
10 -20.1346 2.00000
11 -19.9804 2.00000
12 -19.9317 2.00000
13 -19.8258 2.00000
14 -19.7886 2.00000
15 -19.6254 2.00000
16 -16.3586 2.00000
17 -16.1970 2.00000
18 -15.6804 2.00000
19 -15.5929 2.00000
20 -13.0836 2.00000
21 -12.0833 2.00000
22 -11.0509 2.00000
23 -10.6798 2.00000
24 -10.5182 2.00000
25 -10.2077 2.00000
26 -10.1138 2.00000
27 -9.9409 2.00000
28 -9.7093 2.00000
29 -9.6444 2.00000
30 -9.4578 2.00000
31 -9.4055 2.00000
32 -9.3311 2.00000
33 -9.2343 2.00000
34 -9.1640 2.00000
35 -9.1199 2.00000
36 -9.0284 2.00000
37 -8.9453 2.00000
38 -8.7744 2.00000
39 -8.6680 2.00000
40 -8.5606 2.00000
41 -8.3687 2.00000
42 -8.3278 2.00000
43 -8.2948 2.00000
44 -8.1689 2.00000
45 -8.0504 2.00000
46 -7.8951 2.00000
47 -7.6995 2.00000
48 -7.5384 2.00000
49 -7.3928 2.00000
50 -7.3296 2.00000
51 -7.2439 2.00000
52 -7.1804 2.00000
53 -7.0920 2.00000
54 -6.9424 2.00000
55 -6.7101 2.00000
56 -6.6525 2.00000
57 -6.5721 2.00000
58 -6.4984 2.00000
59 -6.4298 2.00000
60 -6.3826 2.00000
61 -6.2618 2.00000
62 -6.1860 2.00000
63 -6.0482 2.00000
64 -5.8932 2.00000
65 -5.8367 2.00000
66 -5.8130 2.00000
67 -5.6892 2.00000
68 -5.6656 2.00000
69 -5.5720 2.00000
70 -5.4730 2.00000
71 -5.4341 2.00000
72 -5.2778 2.00000
73 -5.2076 2.00000
74 -5.1445 2.00000
75 -5.1198 2.00000
76 -5.0616 2.00000
77 -4.9004 2.00000
78 -4.7847 2.00000
79 -4.6676 2.00000
80 -4.5974 2.00000
81 -4.5352 2.00000
82 -4.5091 2.00000
83 -4.4998 2.00000
84 -4.4760 2.00000
85 -4.4258 2.00000
86 -4.3955 2.00000
87 -4.3514 2.00000
88 -4.3112 2.00000
89 -4.1876 2.00000
90 -4.1496 2.00000
91 -4.1088 2.00000
92 -4.0558 2.00000
93 -4.0106 2.00000
94 -3.9253 2.00000
95 -3.8253 2.00000
96 -3.7998 2.00000
97 -3.7828 2.00000
98 -3.7000 2.00000
99 -3.6581 2.00000
100 -3.6087 2.00000
101 -3.5516 2.00000
102 -3.5101 2.00000
103 -3.4592 2.00000
104 -3.4408 2.00000
105 -3.4093 2.00000
106 -3.3905 2.00000
107 -3.3559 2.00000
108 -3.3066 2.00000
109 -3.1486 2.00000
110 -3.0755 2.00000
111 -3.0184 2.00000
112 -2.9840 2.00000
113 -2.9312 2.00000
114 -2.9009 2.00000
115 -2.8519 2.00000
116 -2.7860 2.00000
117 -2.7553 2.00000
118 -2.6919 2.00000
119 -2.6760 2.00000
120 -2.6556 2.00000
121 -2.6245 2.00000
122 -2.6033 2.00000
123 -2.5601 2.00000
124 -2.5391 2.00000
125 -2.3150 2.00000
126 -2.2574 2.00000
127 -2.2431 2.00000
128 -2.1343 2.00000
129 -1.8685 2.00000
130 -1.7266 2.00000
131 -1.7024 2.00000
132 -1.6440 2.00000
133 -1.5806 2.00000
134 -1.4368 2.00000
135 -1.3416 2.00000
136 -1.3005 2.00000
137 -1.2038 2.00000
138 -1.1806 2.00000
139 -1.0893 2.00000
140 -1.0208 2.00000
141 -0.9323 2.00000
142 -0.9205 2.00000
143 -0.7867 2.00000
144 -0.7689 2.00000
145 -0.6892 2.00000
146 -0.5567 2.00000
147 -0.4531 2.00000
148 -0.2684 2.00000
149 -0.1736 2.00000
150 -0.0645 2.00002
151 0.2980 2.04758
152 0.4742 1.92209
153 0.7060 0.31085
154 1.0040 -0.01901
155 1.1752 -0.00054
156 1.5048 -0.00000
157 1.6781 -0.00000
158 1.8399 -0.00000
159 1.9167 -0.00000
160 1.9640 -0.00000
161 2.0405 -0.00000
162 2.0908 -0.00000
163 2.1212 -0.00000
164 2.1415 -0.00000
165 2.3533 -0.00000
166 2.4203 -0.00000
167 2.5344 -0.00000
168 2.6437 -0.00000
169 2.6785 -0.00000
170 2.7591 -0.00000
171 2.8166 -0.00000
172 2.9513 -0.00000
173 3.1268 -0.00000
174 3.1742 -0.00000
175 3.2532 -0.00000
176 3.2725 -0.00000
177 3.4246 -0.00000
178 3.5103 -0.00000
179 3.6082 -0.00000
180 3.6217 -0.00000
181 3.6794 -0.00000
182 3.7480 -0.00000
183 3.7608 -0.00000
184 3.9058 -0.00000
185 3.9152 -0.00000
186 4.0042 -0.00000
187 4.0237 -0.00000
188 4.1123 -0.00000
189 4.1242 -0.00000
190 4.1700 -0.00000
191 4.2526 -0.00000
192 4.3197 -0.00000
193 4.3506 -0.00000
194 4.4361 -0.00000
195 4.5216 -0.00000
196 4.5372 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0167 2.00000
2 -20.9334 2.00000
3 -20.8588 2.00000
4 -20.5753 2.00000
5 -20.5556 2.00000
6 -20.5018 2.00000
7 -20.2826 2.00000
8 -20.2118 2.00000
9 -20.1830 2.00000
10 -20.0998 2.00000
11 -19.9781 2.00000
12 -19.9304 2.00000
13 -19.8126 2.00000
14 -19.7871 2.00000
15 -19.6280 2.00000
16 -16.3408 2.00000
17 -16.2053 2.00000
18 -15.7180 2.00000
19 -15.5677 2.00000
20 -13.0843 2.00000
21 -12.0831 2.00000
22 -10.6433 2.00000
23 -10.6218 2.00000
24 -10.4841 2.00000
25 -10.1828 2.00000
26 -10.1343 2.00000
27 -9.9213 2.00000
28 -9.8473 2.00000
29 -9.7367 2.00000
30 -9.6608 2.00000
31 -9.6394 2.00000
32 -9.4201 2.00000
33 -9.3962 2.00000
34 -9.2536 2.00000
35 -9.1772 2.00000
36 -9.1042 2.00000
37 -9.0241 2.00000
38 -8.9415 2.00000
39 -8.7900 2.00000
40 -8.5636 2.00000
41 -8.4526 2.00000
42 -8.3978 2.00000
43 -8.1760 2.00000
44 -8.1107 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24714.78933-29597.36769 24635.33028 154.48854 156.02075 -24.85386
Hartree 28630.98342-25089.80687 28405.64421 66.88200 28.52709 -26.43779
E(xc) -1155.99866 -1153.70418 -1154.74005 0.28664 0.60959 0.22415
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augment -207.57130 -212.83762 -206.94509 -1.16880 -1.48699 0.89562
Kinetic 3957.16300 3814.70494 3929.94254 -24.27865 -35.43011 -5.13701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 13.6458114 -14.0184280 5.9387270 -1.1430907 -1.8592722 0.6360581
in kB 10.3947950 -10.6786384 4.5238680 -0.8707576 -1.4163140 0.4845218
external PRESSURE = 1.4133416 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.174E+02 -.231E+02 -.364E+02 0.000E+00 0.216E-11 -.924E-13 0.174E+02 0.232E+02 0.364E+02 0.412E-03 0.426E-01 0.740E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11553 11.78464 0.68775 0.004688 -0.005655 0.006204
0.02098 13.69326 4.78152 0.021337 0.020132 -0.024647
1.91484 11.76663 2.16635 0.003617 0.005072 -0.014059
1.90802 13.78421 3.41313 -0.023166 0.007827 0.020895
0.00000 6.00516 4.68704 -0.152743 -0.051520 0.918506
1.91578 6.00516 3.44091 -0.225463 -0.108003 -0.572089
0.00000 7.85188 0.68394 0.111041 -0.267046 -0.645977
1.91578 7.85188 2.02538 -0.148072 0.331459 -0.266497
0.00000 9.78944 4.73287 0.169120 -0.314751 0.034205
1.91578 9.78944 3.39507 0.061964 -0.320253 0.079786
0.04582 11.72288 6.04411 -0.018011 -0.008062 0.028626
0.01934 13.83184 10.18769 0.023618 0.006183 0.004382
1.93737 11.78940 7.46899 0.004560 0.010525 -0.005691
1.88781 13.80259 8.80973 -0.009068 -0.000090 0.031431
1.91578 6.00516 8.85954 -0.456261 0.843969 0.161649
0.00000 7.85188 6.10257 -0.034389 0.311568 -0.260004
1.91578 7.85188 7.44401 0.064897 -0.058950 -0.526302
0.00000 9.78944 10.15150 0.441839 -0.349545 0.606963
1.91578 9.78944 8.81370 0.112891 0.088750 -0.276200
3.73752 11.72161 0.72548 -0.010091 -0.014043 0.018623
3.87406 13.78000 4.68005 0.018261 0.007681 0.000707
5.77697 11.72151 2.05431 0.009606 -0.011375 -0.018519
5.80955 13.65827 3.37283 -0.018555 0.019191 0.006350
3.83155 6.00516 4.68704 -0.067508 0.006753 0.973172
5.74733 6.00516 3.44091 0.315500 0.102443 -0.587825
3.83155 7.85188 0.68394 -0.109794 0.172160 0.014211
5.74733 7.85188 2.02538 0.061613 0.239845 -0.305430
3.83155 9.78944 4.73287 -0.164042 -0.338676 0.425065
5.74733 9.78944 3.39507 -0.089734 -0.040956 0.029559
3.78764 11.79092 5.97866 -0.029601 -0.021513 0.006756
3.73046 13.75430 10.25519 -0.016741 -0.012419 -0.029754
5.72082 11.66490 7.24521 0.018855 0.009238 -0.006251
5.70782 13.28601 9.02627 0.007127 -0.016345 0.005955
3.83155 6.00516 10.10567 -0.231896 -0.829496 1.168690
5.74733 6.00516 8.85954 0.580888 0.493775 -0.025707
5.74733 7.85188 7.44401 -0.067252 -0.356651 -0.316486
3.83155 9.78944 10.15150 -0.365993 -0.359884 0.366013
5.74733 9.78944 8.81370 -0.220592 0.450362 -0.640789
2.08226 16.86138 7.94472 -0.004590 0.011739 0.017284
3.94838 16.85798 5.43305 0.014599 0.041540 -0.011973
1.84614 15.22911 7.86092 0.007887 -0.005777 -0.017475
4.00383 15.23741 5.53478 0.006136 -0.028704 -0.005876
7.52182 15.00685 5.80668 0.011640 0.001378 0.007173
1.71840 15.15106 2.49087 0.024479 0.005540 -0.024319
0.04405 15.27403 0.16099 0.003511 0.003839 0.008969
5.83197 15.01320 2.29237 -0.009747 0.027794 0.034104
3.70335 15.03114 0.51096 0.007555 -0.006557 0.010879
5.74957 11.73898 9.80607 0.035251 0.036705 0.018218
-0.14333 4.52160 5.52121 -0.084165 -0.172476 -0.535926
1.82825 4.46813 2.74443 -0.032244 -0.022333 0.113191
1.73063 4.38848 8.41890 -0.299128 -0.050537 -0.051027
3.85540 4.33611 5.08399 -0.297884 -0.135065 0.111269
5.71564 4.45087 2.75063 -0.413936 -0.217541 0.385496
3.64614 4.44668 10.82592 0.211124 0.649343 -0.289943
5.91204 4.42330 8.41415 0.460948 -0.604975 0.071574
2.39848 17.49977 6.22568 0.017297 -0.004456 -0.002073
3.97646 21.21537 5.06216 -0.003107 0.007271 0.001380
2.89439 21.27821 4.88921 0.003688 0.004237 0.002962
1.54089 17.20552 5.59563 -0.017806 -0.008901 -0.009690
4.43227 22.19449 4.86966 -0.004049 0.004230 0.002013
2.42987 18.60016 6.25702 0.004071 0.002809 0.002647
4.41280 20.46979 4.38641 -0.002427 0.010973 0.002057
4.17060 20.92283 6.10188 -0.000300 0.006501 -0.004389
0.51728 15.05202 6.53653 -0.013586 0.002795 -0.011867
2.32609 15.25650 1.71608 -0.013097 0.004357 0.007112
7.20623 15.30251 1.00888 0.011234 0.008677 -0.018126
5.62547 15.86675 2.73778 0.011895 -0.032464 -0.034717
4.50408 15.06445 1.10093 -0.006576 -0.005542 -0.016094
5.77967 11.77729 10.80637 -0.022137 0.009883 -0.014588
7.06214 3.92542 4.87728 0.283311 0.050045 0.548380
2.63847 3.93267 2.69903 0.029660 0.159943 -0.335372
0.94892 3.96391 8.81976 0.247637 -0.020361 -0.064361
2.96788 3.90786 5.11551 0.374022 0.231814 0.216070
5.06919 3.90235 3.26279 0.383383 0.219189 -0.369958
3.29902 3.90465 10.08634 0.027381 -0.241463 0.256380
6.75291 3.92518 8.34850 -0.515979 0.441423 -0.367719
3.64574 17.31569 9.18339 -0.003780 -0.006507 -0.007069
4.01410 17.45352 3.43436 0.001243 0.001124 0.000755
0.42781 17.78430 8.72459 0.006185 -0.017363 -0.006375
5.61135 17.70411 6.26090 -0.012050 -0.003830 -0.004499
-----------------------------------------------------------------------------------
total drift: 0.026099 0.077748 0.022997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.3702876879 eV
energy without entropy= -424.3485457595 energy(sigma->0) = -424.36304038
d Force = 0.1370046E-01[ 0.581E-03, 0.268E-01] d Energy = 0.1367455E-01 0.259E-04
d Force =-0.3620697E+01[-0.366E+01,-0.359E+01] d Ewald =-0.3620375E+01-0.322E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1985395E-01 (-0.1566670E+00)
number of electron 305.0000012 magnetization
augmentation part -2.6123050 magnetization
free energy = -0.424390139245E+03 energy without entropy= -0.424368439862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4261599E-02 (-0.4662394E-02)
number of electron 305.0000011 magnetization
augmentation part -2.6130929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
0.8783
free energy = -0.424394400845E+03 energy without entropy= -0.424372690939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1316910E-03 (-0.8186710E-04)
number of electron 305.0000011 magnetization
augmentation part -2.6138356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
1.0997 1.6736
free energy = -0.424394269154E+03 energy without entropy= -0.424372627657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2612786E-04 (-0.5994255E-04)
number of electron 305.0000011 magnetization
augmentation part -2.6148023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
2.1169 0.9340 0.9340
free energy = -0.424394295282E+03 energy without entropy= -0.424372551119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2487848E-04 (-0.1661705E-04)
number of electron 305.0000011 magnetization
augmentation part -2.6146483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.3881 0.8813 1.0285 1.0285
free energy = -0.424394320160E+03 energy without entropy= -0.424372690267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.8300416E-05 (-0.6909468E-05)
number of electron 305.0000011 magnetization
augmentation part -2.6146483 magnetization
free energy = -0.424394328460E+03 energy without entropy= -0.424372595356E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6777 2 -88.8319 3 -88.4560 4 -88.7710 5 -88.7424
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.582 37.097 0.000 -0.001 -0.003 0.000 -0.002 -0.005
0.000 0.000 4.272 0.000 -0.000 7.965 0.000 -0.000
-0.001 -0.001 0.000 4.273 0.000 0.000 7.967 0.001
-0.002 -0.003 -0.000 0.000 4.274 -0.000 0.001 7.968
0.000 0.000 7.965 0.000 -0.000 14.861 0.000 -0.000
-0.001 -0.002 0.000 7.967 0.001 0.000 14.865 0.001
-0.004 -0.005 -0.000 0.001 7.968 -0.000 0.001 14.867
total augmentation occupancy for first ion, spin component: 1
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0.027 -0.027 -0.005 -0.048 -0.652 0.001 0.015 0.160
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24716.23913-29605.03692 24644.91391 155.62332 156.24765 -29.21656
Hartree 28633.16185-25095.87013 28413.16549 67.07063 28.73071 -27.65339
E(xc) -1156.01104 -1153.70224 -1154.74076 0.29017 0.61540 0.20815
Local -57495.97858 50670.64617-57168.61050 -200.51673 -152.55286 62.45275
n-local 1437.26402 1438.52962 1419.00357 2.05147 2.09230 -2.00149
augment -207.55312 -212.83867 -206.95997 -1.18319 -1.50006 0.96142
Kinetic 3957.39497 3814.72335 3929.73361 -24.45624 -35.64366 -4.17081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.8777297 -14.1883337 5.8658305 -1.1205778 -2.0105265 0.5800727
in kB 10.5714605 -10.8080652 4.4683385 -0.8536082 -1.5315331 0.4418745
external PRESSURE = 1.4105779 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11561 11.78473 0.68774 0.005958 -0.006353 0.005329
0.02115 13.69363 4.78146 0.014672 0.011155 -0.026712
1.91497 11.76671 2.16635 0.001841 0.005989 -0.011979
1.90792 13.78450 3.41307 -0.017997 0.002250 0.023136
0.00000 6.00516 4.68704 -0.158563 -0.076225 0.924660
1.91578 6.00516 3.44091 -0.222609 -0.134087 -0.589216
0.00000 7.85188 0.68394 0.111934 -0.267434 -0.645088
1.91578 7.85188 2.02538 -0.148736 0.333724 -0.263777
0.00000 9.78944 4.73287 0.168694 -0.315306 0.033766
1.91578 9.78944 3.39507 0.061648 -0.320162 0.077789
0.04551 11.72265 6.04425 -0.013818 -0.002533 0.024722
0.01946 13.83136 10.18743 0.019935 0.037587 0.023343
1.93721 11.78950 7.46899 0.002044 0.006335 -0.002725
1.88762 13.80213 8.81009 -0.008259 0.014399 0.012085
1.91578 6.00516 8.85954 -0.452620 0.840449 0.147941
0.00000 7.85188 6.10257 -0.033188 0.312127 -0.261385
1.91578 7.85188 7.44401 0.065806 -0.057707 -0.523194
0.00000 9.78944 10.15150 0.441937 -0.349899 0.607341
1.91578 9.78944 8.81370 0.112908 0.089092 -0.278989
3.73739 11.72140 0.72550 -0.006834 -0.013422 0.016957
3.87429 13.77965 4.67992 0.012435 0.021220 0.007248
5.77725 11.72130 2.05416 0.007288 -0.006907 -0.016393
5.80922 13.65854 3.37258 -0.009493 0.009023 0.011868
3.83155 6.00516 4.68704 -0.067843 -0.015956 0.981381
5.74733 6.00516 3.44091 0.307116 0.073562 -0.596295
3.83155 7.85188 0.68394 -0.109060 0.174779 0.010099
5.74733 7.85188 2.02538 0.061564 0.239661 -0.304246
3.83155 9.78944 4.73287 -0.164115 -0.339759 0.423432
5.74733 9.78944 3.39507 -0.088926 -0.041936 0.029153
3.78732 11.79066 5.97883 -0.025111 -0.019954 0.007135
3.73034 13.75344 10.25436 -0.017071 0.012905 -0.002453
5.72085 11.66514 7.24513 0.012093 0.007852 -0.005591
5.70782 13.28599 9.02619 0.009088 -0.010445 0.000737
3.83155 6.00516 10.10567 -0.235282 -0.792221 1.161435
5.74733 6.00516 8.85954 0.576517 0.461117 -0.034566
5.74733 7.85188 7.44401 -0.068722 -0.355373 -0.317411
3.83155 9.78944 10.15150 -0.365523 -0.359262 0.366757
5.74733 9.78944 8.81370 -0.219166 0.450947 -0.641900
2.08216 16.86185 7.94537 0.000415 -0.016365 -0.008680
3.94895 16.85840 5.43277 -0.007343 0.028645 -0.007524
1.84644 15.22892 7.86028 0.007761 -0.006275 -0.003805
4.00401 15.23771 5.53463 0.007995 -0.037936 -0.013264
7.52189 15.00700 5.80653 0.008273 0.003569 0.006233
1.71861 15.15111 2.49085 0.021104 0.008742 -0.022851
0.04448 15.27473 0.16095 -0.001232 -0.020246 0.002710
5.83200 15.01312 2.29257 -0.007855 0.022881 0.022560
3.70308 15.03128 0.51101 0.018829 -0.028031 -0.000723
5.75122 11.73967 9.80615 0.033359 0.026399 0.020916
-0.14339 4.52276 5.52480 -0.063312 -0.152196 -0.518347
1.82866 4.46896 2.74052 -0.107045 0.047265 0.136500
1.72945 4.38980 8.41287 -0.194551 0.025588 -0.094179
3.85499 4.33694 5.09004 -0.196126 -0.056935 0.102570
5.71311 4.45126 2.74762 -0.395216 -0.190853 0.383718
3.64421 4.45277 10.83304 0.174245 0.534362 -0.355303
5.90799 4.42103 8.41455 0.483918 -0.580434 0.080812
2.39857 17.49963 6.22552 0.014242 -0.002724 0.003033
3.97640 21.21561 5.06218 -0.001985 0.006838 0.001530
2.89441 21.27835 4.88929 0.001377 0.004442 0.002451
1.54066 17.20538 5.59550 -0.011205 -0.006883 -0.005630
4.43216 22.19471 4.86972 -0.003367 0.005706 0.001565
2.42990 18.60011 6.25726 0.003313 0.000809 0.000278
4.41274 20.47010 4.38645 -0.001639 0.009754 0.000638
4.17061 20.92301 6.10183 -0.000061 0.006200 -0.003016
0.51712 15.05199 6.53647 -0.008906 0.004397 -0.007698
2.32611 15.25636 1.71599 -0.009660 0.005009 0.002748
7.20622 15.30256 1.00886 0.016672 0.007994 -0.026872
5.62561 15.86660 2.73748 0.009134 -0.021310 -0.029035
4.50439 15.06414 1.10076 -0.017654 -0.006339 -0.024481
5.77889 11.77791 10.80648 -0.022101 0.010054 -0.014296
7.06774 3.92037 4.88381 0.267307 0.051030 0.524776
2.63875 3.93747 2.68588 0.104304 0.114645 -0.337950
0.95276 3.96748 8.81896 0.135301 -0.093290 -0.007477
2.96983 3.91002 5.12632 0.274046 0.184268 0.211970
5.07053 3.89967 3.26042 0.370777 0.217677 -0.359171
3.30332 3.89990 10.09559 0.069327 -0.164574 0.334334
6.75318 3.93054 8.33768 -0.533909 0.445509 -0.370437
3.64557 17.31550 9.18317 0.004580 -0.003380 -0.000391
4.01408 17.45372 3.43444 0.002524 0.003106 -0.005452
0.42812 17.78371 8.72432 -0.007411 -0.008993 0.001847
5.61095 17.70414 6.26076 0.001227 0.002637 0.001000
-----------------------------------------------------------------------------------
total drift: 0.019689 0.080543 0.035679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.3943284604 eV
energy without entropy= -424.3725953561 energy(sigma->0) = -424.38708409
d Force = 0.2399883E-01[ 0.229E-01, 0.251E-01] d Energy = 0.2404077E-01-0.419E-04
d Force =-0.3364193E+01[-0.335E+01,-0.338E+01] d Ewald =-0.3364188E+01-0.530E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024041 1 .order -0.023999 -0.025112 -0.022886
(g-gl).g = 0.193E+00 g.g = 0.191E+00 gl.gl = 0.147E+00
g(Force) = 0.191E+00 g(Stress)= 0.000E+00 ortho = 0.197E-02
gamma = 1.31317
trial = 0.12957
opt step = 0.51827 (harmonic = 1.46155) maximal distance =0.04323823
next E = -424.469019 (d E = -0.09873)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1986887E-01 (-0.1409372E+01)
number of electron 304.9999995 magnetization
augmentation part -2.6073142 magnetization
free energy = -0.424414189033E+03 energy without entropy= -0.424392900932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3926996E-01 (-0.4302887E-01)
number of electron 304.9999994 magnetization
augmentation part -2.6097352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8704
0.8704
free energy = -0.424453458992E+03 energy without entropy= -0.424431727440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1290350E-02 (-0.7280403E-03)
number of electron 304.9999994 magnetization
augmentation part -2.6113843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
1.0957 1.6864
free energy = -0.424452168643E+03 energy without entropy= -0.424431077479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3100544E-03 (-0.7126364E-03)
number of electron 304.9999994 magnetization
augmentation part -2.6163910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.0449 0.9038 0.8614
free energy = -0.424452478697E+03 energy without entropy= -0.424430339199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1154662E-03 (-0.1662736E-03)
number of electron 304.9999994 magnetization
augmentation part -2.6160357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.3217 0.8524 0.9167 0.9167
free energy = -0.424452594163E+03 energy without entropy= -0.424431634439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4650343E-04 (-0.6066956E-04)
number of electron 304.9999994 magnetization
augmentation part -2.6145795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.3789 0.9963 0.9963 0.7193 0.6478
free energy = -0.424452640667E+03 energy without entropy= -0.424430767092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1631815E-04 (-0.1405868E-04)
number of electron 304.9999994 magnetization
augmentation part -2.6144908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.4057 1.1546 1.1546 0.9536 0.9536 0.5106
free energy = -0.424452656985E+03 energy without entropy= -0.424431398792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2858421E-04 (-0.2556108E-05)
number of electron 304.9999994 magnetization
augmentation part -2.6144010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.5740 1.5805 0.9691 0.9691 1.2194 0.8904 0.5186
free energy = -0.424452685569E+03 energy without entropy= -0.424431400347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3385983E-04 (-0.3155800E-05)
number of electron 304.9999994 magnetization
augmentation part -2.6142788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.5559 1.3902 1.3902 0.8752 0.8752 0.9243 0.7376 0.5320
free energy = -0.424452719429E+03 energy without entropy= -0.424431360365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5617698E-05 (-0.2316072E-06)
number of electron 304.9999994 magnetization
augmentation part -2.6142788 magnetization
free energy = -0.424452725046E+03 energy without entropy= -0.424431388308E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6783 2 -88.8289 3 -88.4548 4 -88.7673 5 -88.7536
6 -88.9103 7 -88.5035 8 -88.5000 9 -88.5725 10 -88.5418
11 -88.5166 12 -88.8403 13 -88.8015 14 -89.2387 15 -89.4088
16 -88.5571 17 -88.8407 18 -88.6420 19 -88.7423 20 -88.6857
21 -89.1153 22 -88.7373 23 -89.1303 24 -89.3632 25 -88.9306
26 -88.4920 27 -88.5649 28 -88.5064 29 -88.6627 30 -88.5691
31 -89.0486 32 -88.5834 33 -88.8558 34 -88.8309 35 -89.3373
36 -88.7143 37 -88.6028 38 -88.7505 39 -90.4873 40 -90.4666
41 -76.4692 42 -76.2311 43 -75.6651 44 -75.4215 45 -75.4753
46 -76.5935 47 -75.9201 48 -76.4841 49 -75.7705 50 -75.8719
51 -76.6202 52 -76.3171 53 -75.8721 54 -75.5572 55 -76.3378
56 -54.0410 57 -53.1529 58 -36.7138 59 -37.8432 60 -36.7032
61 -37.8779 62 -36.6482 63 -36.6938 64 -39.6236 65 -39.0538
66 -39.2610 67 -40.4227 68 -39.5167 69 -40.3375 70 -39.8572
71 -40.1855 72 -41.0797 73 -40.3687 74 -39.9267 75 -39.6319
76 -40.5114 77 -95.9824 78 -96.2032 79 -95.9058 80 -95.9253
E-fermi : 0.6191 XC(G=0): -5.7313 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0206 2.00000
2 -20.9770 2.00000
3 -20.8716 2.00000
4 -20.5593 2.00000
5 -20.5149 2.00000
6 -20.4673 2.00000
7 -20.2514 2.00000
8 -20.1682 2.00000
9 -20.1392 2.00000
10 -20.1198 2.00000
11 -19.9799 2.00000
12 -19.9277 2.00000
13 -19.7981 2.00000
14 -19.7934 2.00000
15 -19.6158 2.00000
16 -16.3649 2.00000
17 -16.2097 2.00000
18 -15.6877 2.00000
19 -15.6075 2.00000
20 -13.0543 2.00000
21 -12.0854 2.00000
22 -11.0499 2.00000
23 -10.6816 2.00000
24 -10.5136 2.00000
25 -10.2019 2.00000
26 -10.0997 2.00000
27 -9.9092 2.00000
28 -9.6995 2.00000
29 -9.6460 2.00000
30 -9.4528 2.00000
31 -9.3757 2.00000
32 -9.3070 2.00000
33 -9.2308 2.00000
34 -9.1670 2.00000
35 -9.1159 2.00000
36 -9.0270 2.00000
37 -8.9354 2.00000
38 -8.7740 2.00000
39 -8.6595 2.00000
40 -8.5460 2.00000
41 -8.3583 2.00000
42 -8.3268 2.00000
43 -8.2869 2.00000
44 -8.1660 2.00000
45 -8.0589 2.00000
46 -7.9132 2.00000
47 -7.6958 2.00000
48 -7.5362 2.00000
49 -7.3984 2.00000
50 -7.3244 2.00000
51 -7.2399 2.00000
52 -7.1809 2.00000
53 -7.0888 2.00000
54 -6.9346 2.00000
55 -6.7038 2.00000
56 -6.6545 2.00000
57 -6.5617 2.00000
58 -6.4886 2.00000
59 -6.4251 2.00000
60 -6.3791 2.00000
61 -6.2543 2.00000
62 -6.1785 2.00000
63 -6.0424 2.00000
64 -5.8889 2.00000
65 -5.8304 2.00000
66 -5.8016 2.00000
67 -5.6762 2.00000
68 -5.6599 2.00000
69 -5.5698 2.00000
70 -5.4705 2.00000
71 -5.4313 2.00000
72 -5.2786 2.00000
73 -5.2078 2.00000
74 -5.1400 2.00000
75 -5.1109 2.00000
76 -5.0547 2.00000
77 -4.8921 2.00000
78 -4.7728 2.00000
79 -4.6614 2.00000
80 -4.5908 2.00000
81 -4.5306 2.00000
82 -4.5105 2.00000
83 -4.4923 2.00000
84 -4.4743 2.00000
85 -4.4160 2.00000
86 -4.3862 2.00000
87 -4.3414 2.00000
88 -4.3058 2.00000
89 -4.1813 2.00000
90 -4.1428 2.00000
91 -4.1020 2.00000
92 -4.0343 2.00000
93 -4.0008 2.00000
94 -3.9183 2.00000
95 -3.8171 2.00000
96 -3.8002 2.00000
97 -3.7776 2.00000
98 -3.7001 2.00000
99 -3.6456 2.00000
100 -3.5992 2.00000
101 -3.5439 2.00000
102 -3.5066 2.00000
103 -3.4426 2.00000
104 -3.4232 2.00000
105 -3.3999 2.00000
106 -3.3814 2.00000
107 -3.3467 2.00000
108 -3.3005 2.00000
109 -3.1443 2.00000
110 -3.0768 2.00000
111 -3.0164 2.00000
112 -2.9811 2.00000
113 -2.9304 2.00000
114 -2.8994 2.00000
115 -2.8506 2.00000
116 -2.7846 2.00000
117 -2.7567 2.00000
118 -2.7008 2.00000
119 -2.6761 2.00000
120 -2.6588 2.00000
121 -2.6272 2.00000
122 -2.6028 2.00000
123 -2.5596 2.00000
124 -2.5350 2.00000
125 -2.3165 2.00000
126 -2.2529 2.00000
127 -2.2420 2.00000
128 -2.1326 2.00000
129 -1.8675 2.00000
130 -1.7250 2.00000
131 -1.6985 2.00000
132 -1.6456 2.00000
133 -1.5806 2.00000
134 -1.4338 2.00000
135 -1.3402 2.00000
136 -1.2960 2.00000
137 -1.2077 2.00000
138 -1.1781 2.00000
139 -1.0873 2.00000
140 -1.0183 2.00000
141 -0.9328 2.00000
142 -0.9175 2.00000
143 -0.7885 2.00000
144 -0.7733 2.00000
145 -0.6879 2.00000
146 -0.5617 2.00000
147 -0.4539 2.00000
148 -0.2712 2.00000
149 -0.1785 2.00000
150 -0.0636 2.00002
151 0.2956 2.04454
152 0.4773 1.92593
153 0.7086 0.31973
154 1.0033 -0.02046
155 1.1718 -0.00066
156 1.5047 -0.00000
157 1.6831 -0.00000
158 1.8432 -0.00000
159 1.9216 -0.00000
160 1.9676 -0.00000
161 2.0462 -0.00000
162 2.0977 -0.00000
163 2.1252 -0.00000
164 2.1393 -0.00000
165 2.3548 -0.00000
166 2.4209 -0.00000
167 2.5318 -0.00000
168 2.6500 -0.00000
169 2.6791 -0.00000
170 2.7618 -0.00000
171 2.8175 -0.00000
172 2.9492 -0.00000
173 3.1256 -0.00000
174 3.1848 -0.00000
175 3.2587 -0.00000
176 3.2822 -0.00000
177 3.4267 -0.00000
178 3.5129 -0.00000
179 3.6148 -0.00000
180 3.6206 -0.00000
181 3.6819 -0.00000
182 3.7583 -0.00000
183 3.7644 -0.00000
184 3.9095 -0.00000
185 3.9228 -0.00000
186 4.0053 -0.00000
187 4.0249 -0.00000
188 4.1216 -0.00000
189 4.1313 -0.00000
190 4.1756 -0.00000
191 4.2547 -0.00000
192 4.3138 -0.00000
193 4.3506 -0.00000
194 4.4399 -0.00000
195 4.5296 -0.00000
196 4.5377 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0201 2.00000
2 -20.9742 2.00000
3 -20.8673 2.00000
4 -20.5546 2.00000
5 -20.5185 2.00000
6 -20.4654 2.00000
7 -20.2551 2.00000
8 -20.1811 2.00000
9 -20.1674 2.00000
10 -20.0992 2.00000
11 -19.9762 2.00000
12 -19.9262 2.00000
13 -19.7921 2.00000
14 -19.7843 2.00000
15 -19.6191 2.00000
16 -16.3456 2.00000
17 -16.2199 2.00000
18 -15.7262 2.00000
19 -15.5810 2.00000
20 -13.0550 2.00000
21 -12.0853 2.00000
22 -10.6437 2.00000
23 -10.6223 2.00000
24 -10.4822 2.00000
25 -10.1719 2.00000
26 -10.1294 2.00000
27 -9.9129 2.00000
28 -9.8320 2.00000
29 -9.7225 2.00000
30 -9.6508 2.00000
31 -9.6027 2.00000
32 -9.4136 2.00000
33 -9.3829 2.00000
34 -9.2539 2.00000
35 -9.1718 2.00000
36 -9.1009 2.00000
37 -9.0150 2.00000
38 -8.9419 2.00000
39 -8.7785 2.00000
40 -8.5595 2.00000
41 -8.4509 2.00000
42 -8.3937 2.00000
43 -8.1681 2.00000
44 -8.1069 2.00000
45 -7.9466 2.00000
46 -7.8637 2.00000
47 -7.8073 2.00000
48 -7.5496 2.00000
49 -7.3915 2.00000
50 -7.3550 2.00000
51 -7.1998 2.00000
52 -7.0786 2.00000
53 -7.0132 2.00000
54 -6.8585 2.00000
55 -6.7542 2.00000
56 -6.7022 2.00000
57 -6.4720 2.00000
58 -6.3827 2.00000
59 -6.2974 2.00000
60 -6.1269 2.00000
61 -6.1063 2.00000
62 -5.9853 2.00000
63 -5.8515 2.00000
64 -5.7525 2.00000
65 -5.6780 2.00000
66 -5.5806 2.00000
67 -5.5606 2.00000
68 -5.4577 2.00000
69 -5.3977 2.00000
70 -5.3577 2.00000
71 -5.1957 2.00000
72 -5.1493 2.00000
73 -5.0986 2.00000
74 -4.9400 2.00000
75 -4.8900 2.00000
76 -4.8114 2.00000
77 -4.7379 2.00000
78 -4.7125 2.00000
79 -4.5917 2.00000
80 -4.5529 2.00000
81 -4.5241 2.00000
82 -4.5166 2.00000
83 -4.5014 2.00000
84 -4.4777 2.00000
85 -4.4457 2.00000
86 -4.3681 2.00000
87 -4.2932 2.00000
88 -4.2536 2.00000
89 -4.2249 2.00000
90 -4.1968 2.00000
91 -4.1233 2.00000
92 -4.0636 2.00000
93 -4.0214 2.00000
94 -3.9441 2.00000
95 -3.8858 2.00000
96 -3.8829 2.00000
97 -3.8254 2.00000
98 -3.7034 2.00000
99 -3.6864 2.00000
100 -3.6438 2.00000
101 -3.6137 2.00000
102 -3.5585 2.00000
103 -3.5183 2.00000
104 -3.4956 2.00000
105 -3.4214 2.00000
106 -3.3508 2.00000
107 -3.3162 2.00000
108 -3.2684 2.00000
109 -3.2006 2.00000
110 -3.1777 2.00000
111 -3.0878 2.00000
112 -3.0726 2.00000
113 -3.0196 2.00000
114 -2.9386 2.00000
115 -2.9087 2.00000
116 -2.8510 2.00000
117 -2.8251 2.00000
118 -2.8022 2.00000
119 -2.7595 2.00000
120 -2.6249 2.00000
121 -2.5929 2.00000
122 -2.5513 2.00000
123 -2.4900 2.00000
124 -2.4569 2.00000
125 -2.4231 2.00000
126 -2.3472 2.00000
127 -2.3128 2.00000
128 -2.2531 2.00000
129 -2.1728 2.00000
130 -2.1364 2.00000
131 -2.0630 2.00000
132 -1.9254 2.00000
133 -1.8406 2.00000
134 -1.8074 2.00000
135 -1.7355 2.00000
136 -1.5626 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24720.49856-29628.28941 24673.82420 158.97717 156.55237 -42.32525
Hartree 28640.22838-25114.54734 28436.03233 67.61707 29.25228 -31.27528
E(xc) -1156.03485 -1153.68248 -1154.72639 0.30060 0.63203 0.16085
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 14.5265480 -14.7374257 5.6479263 -1.0359572 -2.4842783 0.4133863
in kB 11.0657024 -11.2263401 4.3023485 -0.7891479 -1.8924169 0.3149000
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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-----------------------------------------------------------------------------------------------
-.199E+02 -.212E+02 -.359E+02 0.853E-13 0.171E-11 -.199E-12 0.200E+02 0.213E+02 0.359E+02 -.115E-02 -.150E-01 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11585 11.78499 0.68773 0.007161 -0.015365 0.006504
0.02167 13.69476 4.78130 -0.004623 -0.013330 -0.034542
1.91535 11.76694 2.16637 -0.002804 0.008896 -0.005368
1.90763 13.78537 3.41290 -0.003636 -0.009442 0.026467
0.00000 6.00516 4.68704 -0.175816 -0.151300 0.944545
1.91578 6.00516 3.44091 -0.217957 -0.211395 -0.640722
0.00000 7.85188 0.68394 0.114231 -0.269734 -0.642433
1.91578 7.85188 2.02538 -0.151921 0.341844 -0.255675
0.00000 9.78944 4.73287 0.167127 -0.316483 0.033127
1.91578 9.78944 3.39507 0.061860 -0.319168 0.072530
0.04457 11.72194 6.04466 0.001376 0.016630 0.012129
0.01982 13.82992 10.18665 0.007516 0.130151 0.079495
1.93673 11.78980 7.46899 -0.005988 -0.002927 0.002007
1.88708 13.80074 8.81116 -0.003108 0.058261 -0.043159
1.91578 6.00516 8.85954 -0.442578 0.829042 0.105766
0.00000 7.85188 6.10257 -0.029955 0.314031 -0.264586
1.91578 7.85188 7.44401 0.068237 -0.053760 -0.513222
0.00000 9.78944 10.15150 0.441840 -0.351075 0.610540
1.91578 9.78944 8.81370 0.112619 0.090258 -0.286709
3.73701 11.72077 0.72554 0.003720 -0.012862 0.011799
3.87498 13.77860 4.67953 -0.002896 0.057346 0.028376
5.77810 11.72069 2.05372 0.000697 0.003121 -0.009308
5.80822 13.65936 3.37184 0.018182 -0.018536 0.028758
3.83155 6.00516 4.68704 -0.069707 -0.089613 1.008321
5.74733 6.00516 3.44091 0.285927 -0.012430 -0.622096
3.83155 7.85188 0.68394 -0.107538 0.183454 -0.001683
5.74733 7.85188 2.02538 0.062113 0.240686 -0.300906
3.83155 9.78944 4.73287 -0.164615 -0.343160 0.419016
5.74733 9.78944 3.39507 -0.088347 -0.044239 0.028623
3.78636 11.78991 5.97934 -0.014498 -0.013421 0.006921
3.73001 13.75086 10.25187 -0.015721 0.077721 0.070969
5.72095 11.66588 7.24492 -0.002924 -0.001301 0.000884
5.70783 13.28593 9.02595 0.014848 0.007424 -0.014441
3.83155 6.00516 10.10567 -0.244926 -0.680660 1.138760
5.74733 6.00516 8.85954 0.560900 0.362987 -0.058807
5.74733 7.85188 7.44401 -0.073337 -0.351117 -0.320109
3.83155 9.78944 10.15150 -0.364467 -0.357140 0.369630
5.74733 9.78944 8.81370 -0.214989 0.453130 -0.644383
2.08185 16.86328 7.94734 0.020944 -0.098355 -0.097764
3.95067 16.85963 5.43193 -0.071805 -0.008992 0.005400
1.84732 15.22833 7.85837 0.007332 -0.006969 0.035928
4.00456 15.23862 5.53417 0.013148 -0.066639 -0.032775
7.52207 15.00747 5.80605 -0.002111 0.010947 0.003972
1.71926 15.15123 2.49078 0.009671 0.019471 -0.017790
0.04577 15.27685 0.16083 -0.016350 -0.092168 -0.013958
5.83209 15.01288 2.29318 -0.002576 0.008818 -0.012011
3.70227 15.03170 0.51116 0.052134 -0.090558 -0.033815
5.75618 11.74172 9.80638 0.028037 -0.006210 0.029501
-0.14357 4.52623 5.53559 -0.014626 -0.098155 -0.482009
1.82990 4.47143 2.72879 -0.320922 0.238311 0.212003
1.72589 4.39375 8.39478 0.115720 0.250447 -0.236733
3.85376 4.33941 5.10819 0.114798 0.178013 0.071948
5.70552 4.45243 2.73860 -0.348368 -0.115694 0.383060
3.63842 4.47103 0.01712 0.062153 0.170037 -0.576153
5.89584 4.41423 8.41577 0.622506 -0.530248 0.100462
2.39883 17.49922 6.22501 0.004833 0.002949 0.018458
3.97625 21.21632 5.06226 0.001751 0.006619 0.002830
2.89444 21.27878 4.88955 -0.005871 0.005187 0.001557
1.53996 17.20496 5.59511 0.008102 -0.000788 0.006959
4.43184 22.19535 4.86990 -0.001748 0.010142 0.000890
2.42999 18.59996 6.25798 0.000721 -0.004988 -0.006345
4.41257 20.47103 4.38655 0.000349 0.006200 -0.002991
4.17064 20.92356 6.10168 0.000314 0.005429 0.001703
0.51663 15.05188 6.53628 0.005023 0.009257 0.005588
2.32617 15.25595 1.71571 0.000570 0.007112 -0.010043
7.20617 15.30269 1.00880 0.033058 0.006211 -0.052951
5.62602 15.86616 2.73658 0.000429 0.012810 -0.011076
4.50529 15.06321 1.10025 -0.052018 -0.008357 -0.049320
5.77656 11.77978 10.80682 -0.022322 0.010684 -0.013037
7.08453 3.90521 4.90341 0.229729 0.064867 0.467140
2.63959 3.95189 2.64643 0.311396 -0.005041 -0.354990
0.96429 3.97816 8.81653 -0.199987 -0.312944 0.174572
2.97570 3.91649 5.15875 -0.029658 0.040892 0.208547
5.07456 3.89161 3.25330 0.339469 0.218093 -0.330640
3.31621 3.88565 10.12336 0.193377 0.091067 0.579802
6.75397 3.94663 8.30523 -0.641732 0.482345 -0.366688
3.64507 17.31496 9.18249 0.029982 0.007198 0.025533
4.01402 17.45430 3.43466 0.006285 0.009441 -0.023405
0.42906 17.78194 8.72348 -0.049261 0.014805 0.022746
5.60976 17.70422 6.26034 0.041520 0.022233 0.018874
-----------------------------------------------------------------------------------
total drift: 0.026250 0.076564 0.024258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.4527250464 eV
energy without entropy= -424.4313883084 energy(sigma->0) = -424.44561280
d Force = 0.5832398E-01[ 0.480E-01, 0.687E-01] d Energy = 0.5839659E-01-0.726E-04
d Force =-0.9917681E+01[-0.979E+01,-0.100E+02] d Ewald =-0.9917234E+01-0.446E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1103142E+00 (-0.5641983E+01)
number of electron 304.9999971 magnetization
augmentation part -2.6011661 magnetization
free energy = -0.424342405272E+03 energy without entropy= -0.424321870299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1662986E+00 (-0.1832757E+00)
number of electron 304.9999972 magnetization
augmentation part -2.6070867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
0.8478
free energy = -0.424508703885E+03 energy without entropy= -0.424487001715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6115765E-02 (-0.3265411E-02)
number of electron 304.9999972 magnetization
augmentation part -2.6087583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
1.1373 1.5562
free energy = -0.424502588120E+03 energy without entropy= -0.424482673471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9402274E-03 (-0.4009798E-02)
number of electron 304.9999972 magnetization
augmentation part -2.6245646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
1.9686 0.9444 0.7328
free energy = -0.424503528348E+03 energy without entropy= -0.424480833463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1869054E-03 (-0.7810155E-03)
number of electron 304.9999972 magnetization
augmentation part -2.6242394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.2718 0.8618 0.8520 0.8520
free energy = -0.424503715253E+03 energy without entropy= -0.424483789744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5989516E-04 (-0.3174161E-03)
number of electron 304.9999972 magnetization
augmentation part -2.6197749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.3502 0.9572 0.9572 0.7719 0.6282
free energy = -0.424503775148E+03 energy without entropy= -0.424481933063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5091841E-04 (-0.9487102E-04)
number of electron 304.9999972 magnetization
augmentation part -2.6191519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.3972 1.1824 1.1824 0.9066 0.9066 0.5130
free energy = -0.424503826067E+03 energy without entropy= -0.424483453176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.9147245E-04 (-0.1544174E-04)
number of electron 304.9999972 magnetization
augmentation part -2.6183211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.5108 1.3265 1.3265 0.9559 0.9559 0.8460 0.5155
free energy = -0.424503917539E+03 energy without entropy= -0.424483461311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.8639769E-04 (-0.1093885E-04)
number of electron 304.9999972 magnetization
augmentation part -2.6180192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.5073 1.3122 1.3122 0.8934 0.8934 0.8069 0.8069 0.5383
free energy = -0.424504003937E+03 energy without entropy= -0.424483356005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2094129E-04 (-0.1299161E-05)
number of electron 304.9999972 magnetization
augmentation part -2.6183902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
2.6606 2.0174 1.1309 1.1309 0.9549 0.9549 0.9578 0.7867 0.5289
free energy = -0.424504024878E+03 energy without entropy= -0.424483448757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) :-0.5943516E-04 (-0.2907026E-05)
number of electron 304.9999972 magnetization
augmentation part -2.6186497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
2.6791 1.9619 1.0970 1.0970 0.9126 0.9126 0.9484 0.5283 0.7653 0.7653
free energy = -0.424504084313E+03 energy without entropy= -0.424483515258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1206999E-04 (-0.6860371E-06)
number of electron 304.9999972 magnetization
augmentation part -2.6186250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.7404 2.1464 1.1950 1.1950 0.9501 0.9501 0.9148 0.9148 0.8953 0.5295
0.7279
free energy = -0.424504096383E+03 energy without entropy= -0.424483541394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.2013964E-04 (-0.3266230E-06)
number of electron 304.9999972 magnetization
augmentation part -2.6185546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.9952 2.3883 1.3350 1.3350 1.0259 1.0259 0.9144 0.9144 0.9319 0.9319
0.5295 0.7764
free energy = -0.424504116523E+03 energy without entropy= -0.424483551058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2236326E-04 (-0.3801713E-06)
number of electron 304.9999972 magnetization
augmentation part -2.6184898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
3.3607 2.5121 1.5381 0.9864 0.9864 1.2136 0.9679 0.9679 1.0286 1.0286
0.5295 0.7990 0.7620
free energy = -0.424504138886E+03 energy without entropy= -0.424483574698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8117975E-05 (-0.9554333E-07)
number of electron 304.9999972 magnetization
augmentation part -2.6184898 magnetization
free energy = -0.424504147004E+03 energy without entropy= -0.424483582510E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6792 2 -88.8230 3 -88.4525 4 -88.7599 5 -88.7767
6 -88.9153 7 -88.4981 8 -88.4944 9 -88.5725 10 -88.5392
11 -88.5146 12 -88.8428 13 -88.7966 14 -89.2335 15 -89.3902
16 -88.5637 17 -88.8292 18 -88.6387 19 -88.7351 20 -88.6847
21 -89.1091 22 -88.7361 23 -89.1241 24 -89.3786 25 -88.9419
26 -88.4830 27 -88.5648 28 -88.5126 29 -88.6619 30 -88.5696
31 -89.0497 32 -88.5825 33 -88.8568 34 -88.8252 35 -89.3238
36 -88.7177 37 -88.5972 38 -88.7479 39 -90.4678 40 -90.4416
41 -76.4252 42 -76.1971 43 -75.6600 44 -75.4148 45 -75.4480
46 -76.5999 47 -75.8878 48 -76.4820 49 -75.7768 50 -75.8290
51 -76.5885 52 -76.2738 53 -75.8478 54 -75.6290 55 -76.2887
56 -54.0128 57 -53.1517 58 -36.7174 59 -37.8013 60 -36.7067
61 -37.8440 62 -36.6506 63 -36.6964 64 -39.6162 65 -39.0460
66 -39.2247 67 -40.4487 68 -39.4717 69 -40.3368 70 -39.8791
71 -40.2076 72 -41.2429 73 -40.4980 74 -39.9327 75 -39.5125
76 -40.2818 77 -95.9876 78 -96.1957 79 -95.9243 80 -95.9334
E-fermi : 0.6251 XC(G=0): -5.7319 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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150 -0.0622 2.00001
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152 0.4815 1.93189
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.8816 2.00000
4 -20.5500 2.00000
5 -20.4118 2.00000
6 -20.4044 2.00000
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14 -19.7436 2.00000
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18 -15.7387 2.00000
19 -15.6009 2.00000
20 -13.0115 2.00000
21 -12.0887 2.00000
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24 -10.4794 2.00000
25 -10.1568 2.00000
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29 -9.7113 2.00000
30 -9.6381 2.00000
31 -9.5231 2.00000
32 -9.4020 2.00000
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34 -9.2485 2.00000
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150 -0.4203 2.00000
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152 0.2014 2.01070
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.582 37.097 0.000 -0.001 -0.003 0.000 -0.002 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24728.60068-29675.89385 24732.39656 165.38461 155.40952 -68.29407
Hartree 28654.31710-25151.48639 28480.44269 68.61602 29.93157 -38.38007
E(xc) -1156.02033 -1153.57685 -1154.62446 0.32033 0.65836 0.06737
Local -57530.33990 50796.57640-57321.83084 -210.03654 -152.93771 102.67088
n-local 1437.55772 1437.31597 1419.79465 2.12338 1.92509 -2.05903
augment -207.38819 -212.86684 -207.15203 -1.30676 -1.57464 1.55203
Kinetic 3959.46454 3814.49707 3926.81648 -25.92118 -36.98728 4.49551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.5521079 -16.0739960 5.2035244 -0.8201469 -3.5750833 0.0526162
in kB 11.8469300 -12.2444821 3.9638221 -0.6247528 -2.7233454 0.0400808
external PRESSURE = 1.1887567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.798E-01 -.748E+03 0.174E+03 -.322E+00 0.750E+03 -.176E+03 0.416E+00 -.117E+01 0.261E+01 0.102E-04 0.387E-03 -.384E-03
0.123E+03 -.760E+03 -.115E+03 -.125E+03 0.762E+03 0.116E+03 0.220E+01 -.114E+01 -.111E+01 0.793E-04 0.568E-03 0.464E-03
-.130E+03 -.720E+03 -.428E+02 0.133E+03 0.721E+03 0.441E+02 -.229E+01 -.101E+01 -.128E+01 -.122E-03 0.315E-03 0.405E-03
-----------------------------------------------------------------------------------------------
-.237E+02 -.185E+02 -.354E+02 0.000E+00 0.193E-11 0.426E-13 0.237E+02 0.185E+02 0.354E+02 -.179E-02 -.400E-02 0.762E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11631 11.78552 0.68771 0.010134 -0.032285 0.008979
0.02270 13.69701 4.78097 -0.043323 -0.062239 -0.048725
1.91610 11.76742 2.16640 -0.014887 0.013903 0.008113
1.90705 13.78711 3.41255 0.026890 -0.042716 0.042456
0.00000 6.00516 4.68704 -0.207824 -0.304700 0.986938
1.91578 6.00516 3.44091 -0.204290 -0.366662 -0.747272
0.00000 7.85188 0.68394 0.118775 -0.273984 -0.637370
1.91578 7.85188 2.02538 -0.157534 0.357264 -0.239587
0.00000 9.78944 4.73287 0.164148 -0.318901 0.031606
1.91578 9.78944 3.39507 0.061816 -0.317576 0.061746
0.04270 11.72051 6.04549 0.027769 0.055850 -0.013539
0.02055 13.82703 10.18510 -0.014088 0.310444 0.186076
1.93579 11.79040 7.46899 -0.017011 -0.022298 0.013426
1.88599 13.79797 8.81331 0.003577 0.145079 -0.155003
1.91578 6.00516 8.85954 -0.424296 0.803427 0.012342
0.00000 7.85188 6.10257 -0.023336 0.317302 -0.270864
1.91578 7.85188 7.44401 0.074150 -0.044910 -0.492396
0.00000 9.78944 10.15150 0.441758 -0.353313 0.615997
1.91578 9.78944 8.81370 0.112080 0.092629 -0.302457
3.73624 11.71949 0.72563 0.022388 -0.010793 0.001822
3.87637 13.77650 4.67875 -0.036546 0.133208 0.066542
5.77979 11.71947 2.05283 -0.009916 0.028398 0.002971
5.80622 13.66099 3.37036 0.067122 -0.078180 0.064056
3.83155 6.00516 4.68704 -0.075971 -0.242822 1.069285
5.74733 6.00516 3.44091 0.241651 -0.182866 -0.675963
3.83155 7.85188 0.68394 -0.105426 0.202651 -0.025552
5.74733 7.85188 2.02538 0.062792 0.241844 -0.294742
3.83155 9.78944 4.73287 -0.165591 -0.350344 0.410058
5.74733 9.78944 3.39507 -0.086791 -0.049182 0.027369
3.78444 11.78839 5.98038 0.008739 -0.000370 0.005575
3.72934 13.74569 10.24688 -0.014160 0.221791 0.229265
5.72113 11.66734 7.24450 -0.032111 -0.016665 0.012730
5.70786 13.28581 9.02548 0.026024 0.043704 -0.045662
3.83155 6.00516 10.10567 -0.258453 -0.464381 1.090809
5.74733 6.00516 8.85954 0.520437 0.166318 -0.098458
5.74733 7.85188 7.44401 -0.083250 -0.343781 -0.326284
3.83155 9.78944 10.15150 -0.362458 -0.352900 0.375277
5.74733 9.78944 8.81370 -0.206453 0.457238 -0.648614
2.08123 16.86613 7.95127 0.068403 -0.261904 -0.274556
3.95411 16.86211 5.43023 -0.200229 -0.081429 0.028278
1.84909 15.22716 7.85454 0.004532 -0.008387 0.116485
4.00567 15.24044 5.53325 0.023583 -0.124419 -0.071524
7.52245 15.00839 5.80511 -0.022980 0.025359 -0.000603
1.72055 15.15149 2.49063 -0.012689 0.040106 -0.008113
0.04835 15.28109 0.16059 -0.045576 -0.231188 -0.045817
5.83226 15.01239 2.29440 0.008527 -0.019800 -0.081071
3.70065 15.03253 0.51146 0.118222 -0.210945 -0.097458
5.76609 11.74583 9.80684 0.015871 -0.071185 0.048773
-0.14392 4.53317 5.55716 0.040783 -0.039919 -0.462487
1.83236 4.47639 2.70535 -0.653838 0.539511 0.392860
1.71878 4.40165 8.35859 0.715297 0.699415 -0.563689
3.85130 4.34436 5.14449 0.767578 0.664938 -0.040977
5.69034 4.45477 2.72055 -0.270028 0.022440 0.398193
3.62684 4.50756 0.05982 -0.148061 -0.677215 -1.047191
5.87155 4.40063 8.41821 1.108928 -0.492394 0.052814
2.39935 17.49838 6.22401 -0.013388 0.013836 0.049210
3.97593 21.21775 5.06242 0.007658 0.004477 0.004415
2.89451 21.27963 4.89006 -0.020352 0.006480 -0.000560
1.53858 17.20412 5.59433 0.046861 0.011194 0.031737
4.43120 22.19663 4.87026 0.001688 0.019015 -0.000737
2.43016 18.59966 6.25941 -0.004355 -0.016911 -0.019929
4.41223 20.47289 4.38676 0.004464 -0.001099 -0.010568
4.17070 20.92466 6.10138 0.001200 0.003709 0.010867
0.51566 15.05166 6.53589 0.032939 0.018679 0.031922
2.32628 15.25512 1.71515 0.021145 0.011057 -0.035990
7.20607 15.30296 1.00869 0.065921 0.002914 -0.104997
5.62685 15.86528 2.73479 -0.016912 0.081187 0.024216
4.50710 15.06134 1.09921 -0.119552 -0.012194 -0.098123
5.77189 11.78352 10.80751 -0.022903 0.011297 -0.015333
7.11811 3.87488 4.94262 0.198011 0.141382 0.405052
2.64127 3.98073 2.56753 0.631358 -0.160739 -0.415672
0.98734 3.99952 8.81169 -0.850134 -0.751179 0.581278
2.98744 3.92945 5.22360 -0.662584 -0.252771 0.239113
5.08262 3.87551 3.23906 0.292150 0.228423 -0.283036
3.34199 3.85714 10.17888 0.421268 0.713713 1.110855
6.75556 3.97880 8.24033 -1.056310 0.617310 -0.288156
3.64406 17.31387 9.18114 0.080523 0.027789 0.075824
4.01389 17.45547 3.43512 0.013401 0.020919 -0.060670
0.43094 17.77840 8.72180 -0.139475 0.066948 0.070098
5.60738 17.70439 6.25949 0.122520 0.062395 0.054318
-----------------------------------------------------------------------------------
total drift: 0.031504 0.084688 0.027256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.5041470041 eV
energy without entropy= -424.4835825097 energy(sigma->0) = -424.49729217
d Force = 0.5036700E-01[ 0.475E-02, 0.960E-01] d Energy = 0.5142196E-01-0.105E-02
d Force =-0.1907823E+02[-0.186E+02,-0.196E+02] d Ewald =-0.1907000E+02-0.823E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2117428E-01 (-0.1001918E+00)
number of electron 304.9999978 magnetization
augmentation part -2.6175648 magnetization
free energy = -0.424525313162E+03 energy without entropy= -0.424505312637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2797464E-02 (-0.3001857E-02)
number of electron 304.9999979 magnetization
augmentation part -2.6180255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
0.8760
free energy = -0.424528110626E+03 energy without entropy= -0.424507482758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7925870E-04 (-0.3986280E-04)
number of electron 304.9999979 magnetization
augmentation part -2.6179865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
1.0447 1.9336
free energy = -0.424528031367E+03 energy without entropy= -0.424507870409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5215666E-04 (-0.5969562E-04)
number of electron 304.9999979 magnetization
augmentation part -2.6192389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.1355 0.9930 0.5830
free energy = -0.424528083524E+03 energy without entropy= -0.424507125952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8850766E-05 (-0.1375978E-04)
number of electron 304.9999979 magnetization
augmentation part -2.6191556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
2.2692 0.9137 0.9137 0.6357
free energy = -0.424528074673E+03 energy without entropy= -0.424507781540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.9944051E-07 (-0.4849982E-05)
number of electron 304.9999979 magnetization
augmentation part -2.6191556 magnetization
free energy = -0.424528074573E+03 energy without entropy= -0.424507667922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6778 2 -88.8215 3 -88.4508 4 -88.7583 5 -88.7789
6 -88.9140 7 -88.4957 8 -88.4924 9 -88.5712 10 -88.5373
11 -88.5133 12 -88.8414 13 -88.7947 14 -89.2316 15 -89.3851
16 -88.5634 17 -88.8256 18 -88.6369 19 -88.7327 20 -88.6833
21 -89.1074 22 -88.7346 23 -89.1224 24 -89.3799 25 -88.9428
26 -88.4811 27 -88.5636 28 -88.5117 29 -88.6603 30 -88.5683
31 -89.0483 32 -88.5812 33 -88.8553 34 -88.8247 35 -89.3224
36 -88.7171 37 -88.5955 38 -88.7465 39 -90.4666 40 -90.4405
41 -76.4224 42 -76.1946 43 -75.6587 44 -75.4134 45 -75.4472
46 -76.5992 47 -75.8858 48 -76.4798 49 -75.7789 50 -75.8255
51 -76.5830 52 -76.2707 53 -75.8451 54 -75.6400 55 -76.2808
56 -54.0117 57 -53.1522 58 -36.7181 59 -37.7989 60 -36.7076
61 -37.8426 62 -36.6514 63 -36.6972 64 -39.6144 65 -39.0446
66 -39.2238 67 -40.4484 68 -39.4708 69 -40.3360 70 -39.8942
71 -40.1757 72 -41.2097 73 -40.4827 74 -39.9498 75 -39.5347
76 -40.2833 77 -95.9874 78 -96.1955 79 -95.9248 80 -95.9335
E-fermi : 0.6275 XC(G=0): -5.7295 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0234 2.00000
2 -21.0202 2.00000
3 -20.8850 2.00000
4 -20.5446 2.00000
5 -20.4113 2.00000
6 -20.3978 2.00000
7 -20.2062 2.00000
8 -20.1208 2.00000
9 -20.1160 2.00000
10 -20.0815 2.00000
11 -19.9707 2.00000
12 -19.9190 2.00000
13 -19.7961 2.00000
14 -19.7576 2.00000
15 -19.5972 2.00000
16 -16.3756 2.00000
17 -16.2294 2.00000
18 -15.6989 2.00000
19 -15.6302 2.00000
20 -13.0087 2.00000
21 -12.0896 2.00000
22 -11.0469 2.00000
23 -10.6827 2.00000
24 -10.5057 2.00000
25 -10.1922 2.00000
26 -10.0781 2.00000
27 -9.8528 2.00000
28 -9.6812 2.00000
29 -9.6447 2.00000
30 -9.4437 2.00000
31 -9.3467 2.00000
32 -9.2421 2.00000
33 -9.1997 2.00000
34 -9.1668 2.00000
35 -9.1073 2.00000
36 -9.0177 2.00000
37 -8.9159 2.00000
38 -8.7640 2.00000
39 -8.6436 2.00000
40 -8.5146 2.00000
41 -8.3415 2.00000
42 -8.3213 2.00000
43 -8.2709 2.00000
44 -8.1605 2.00000
45 -8.0681 2.00000
46 -7.9368 2.00000
47 -7.6874 2.00000
48 -7.5315 2.00000
49 -7.4042 2.00000
50 -7.3145 2.00000
51 -7.2310 2.00000
52 -7.1796 2.00000
53 -7.0835 2.00000
54 -6.9164 2.00000
55 -6.6947 2.00000
56 -6.6507 2.00000
57 -6.5439 2.00000
58 -6.4712 2.00000
59 -6.4159 2.00000
60 -6.3717 2.00000
61 -6.2418 2.00000
62 -6.1656 2.00000
63 -6.0319 2.00000
64 -5.8822 2.00000
65 -5.8191 2.00000
66 -5.7837 2.00000
67 -5.6636 2.00000
68 -5.6478 2.00000
69 -5.5649 2.00000
70 -5.4652 2.00000
71 -5.4246 2.00000
72 -5.2798 2.00000
73 -5.2072 2.00000
74 -5.1323 2.00000
75 -5.0949 2.00000
76 -5.0434 2.00000
77 -4.8792 2.00000
78 -4.7497 2.00000
79 -4.6499 2.00000
80 -4.5807 2.00000
81 -4.5228 2.00000
82 -4.5135 2.00000
83 -4.4862 2.00000
84 -4.4632 2.00000
85 -4.4005 2.00000
86 -4.3699 2.00000
87 -4.3250 2.00000
88 -4.2950 2.00000
89 -4.1699 2.00000
90 -4.1312 2.00000
91 -4.0896 2.00000
92 -3.9974 2.00000
93 -3.9827 2.00000
94 -3.9057 2.00000
95 -3.8141 2.00000
96 -3.7905 2.00000
97 -3.7617 2.00000
98 -3.6979 2.00000
99 -3.6258 2.00000
100 -3.5814 2.00000
101 -3.5295 2.00000
102 -3.5010 2.00000
103 -3.4220 2.00000
104 -3.4003 2.00000
105 -3.3740 2.00000
106 -3.3613 2.00000
107 -3.3287 2.00000
108 -3.2887 2.00000
109 -3.1359 2.00000
110 -3.0797 2.00000
111 -3.0120 2.00000
112 -2.9761 2.00000
113 -2.9280 2.00000
114 -2.8961 2.00000
115 -2.8513 2.00000
116 -2.7810 2.00000
117 -2.7632 2.00000
118 -2.7080 2.00000
119 -2.6786 2.00000
120 -2.6606 2.00000
121 -2.6239 2.00000
122 -2.6001 2.00000
123 -2.5563 2.00000
124 -2.5271 2.00000
125 -2.3171 2.00000
126 -2.2440 2.00000
127 -2.2386 2.00000
128 -2.1283 2.00000
129 -1.8646 2.00000
130 -1.7212 2.00000
131 -1.6903 2.00000
132 -1.6472 2.00000
133 -1.5792 2.00000
134 -1.4280 2.00000
135 -1.3380 2.00000
136 -1.2867 2.00000
137 -1.2129 2.00000
138 -1.1723 2.00000
139 -1.0829 2.00000
140 -1.0129 2.00000
141 -0.9326 2.00000
142 -0.9107 2.00000
143 -0.7929 2.00000
144 -0.7792 2.00000
145 -0.6845 2.00000
146 -0.5687 2.00000
147 -0.4543 2.00000
148 -0.2746 2.00000
149 -0.1850 2.00000
150 -0.0606 2.00001
151 0.2935 2.03973
152 0.4837 1.93262
153 0.7150 0.33241
154 1.0037 -0.02304
155 1.1666 -0.00092
156 1.5059 -0.00000
157 1.6911 -0.00000
158 1.8490 -0.00000
159 1.9271 -0.00000
160 1.9745 -0.00000
161 2.0554 -0.00000
162 2.1096 -0.00000
163 2.1329 -0.00000
164 2.1379 -0.00000
165 2.3571 -0.00000
166 2.4218 -0.00000
167 2.5285 -0.00000
168 2.6595 -0.00000
169 2.6816 -0.00000
170 2.7671 -0.00000
171 2.8195 -0.00000
172 2.9454 -0.00000
173 3.1219 -0.00000
174 3.1963 -0.00000
175 3.2659 -0.00000
176 3.2981 -0.00000
177 3.4313 -0.00000
178 3.5177 -0.00000
179 3.6182 -0.00000
180 3.6263 -0.00000
181 3.6863 -0.00000
182 3.7700 -0.00000
183 3.7751 -0.00000
184 3.9139 -0.00000
185 3.9348 -0.00000
186 4.0039 -0.00000
187 4.0293 -0.00000
188 4.1307 -0.00000
189 4.1420 -0.00000
190 4.1867 -0.00000
191 4.2546 -0.00000
192 4.3051 -0.00000
193 4.3506 -0.00000
194 4.4458 -0.00000
195 4.5350 -0.00000
196 4.5477 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0229 2.00000
2 -21.0183 2.00000
3 -20.8812 2.00000
4 -20.5410 2.00000
5 -20.4088 2.00000
6 -20.4005 2.00000
7 -20.2110 2.00000
8 -20.1332 2.00000
9 -20.1277 2.00000
10 -20.0781 2.00000
11 -19.9649 2.00000
12 -19.9170 2.00000
13 -19.7949 2.00000
14 -19.7427 2.00000
15 -19.6015 2.00000
16 -16.3538 2.00000
17 -16.2428 2.00000
18 -15.7389 2.00000
19 -15.6013 2.00000
20 -13.0095 2.00000
21 -12.0895 2.00000
22 -10.6435 2.00000
23 -10.6207 2.00000
24 -10.4782 2.00000
25 -10.1551 2.00000
26 -10.1210 2.00000
27 -9.8991 2.00000
28 -9.8096 2.00000
29 -9.7085 2.00000
30 -9.6357 2.00000
31 -9.5164 2.00000
32 -9.3999 2.00000
33 -9.3444 2.00000
34 -9.2446 2.00000
35 -9.1625 2.00000
36 -9.0904 2.00000
37 -8.9876 2.00000
38 -8.9405 2.00000
39 -8.7546 2.00000
40 -8.5459 2.00000
41 -8.4452 2.00000
42 -8.3824 2.00000
43 -8.1597 2.00000
44 -8.0968 2.00000
45 -7.9673 2.00000
46 -7.8409 2.00000
47 -7.8131 2.00000
48 -7.5444 2.00000
49 -7.3867 2.00000
50 -7.3451 2.00000
51 -7.1951 2.00000
52 -7.0703 2.00000
53 -7.0070 2.00000
54 -6.8540 2.00000
55 -6.7426 2.00000
56 -6.6896 2.00000
57 -6.4653 2.00000
58 -6.3751 2.00000
59 -6.2799 2.00000
60 -6.1245 2.00000
61 -6.0911 2.00000
62 -5.9753 2.00000
63 -5.8298 2.00000
64 -5.7415 2.00000
65 -5.6617 2.00000
66 -5.5682 2.00000
67 -5.5528 2.00000
68 -5.4513 2.00000
69 -5.3732 2.00000
70 -5.3258 2.00000
71 -5.1883 2.00000
72 -5.1545 2.00000
73 -5.0867 2.00000
74 -4.9458 2.00000
75 -4.8763 2.00000
76 -4.8041 2.00000
77 -4.7245 2.00000
78 -4.7002 2.00000
79 -4.5746 2.00000
80 -4.5371 2.00000
81 -4.5238 2.00000
82 -4.5062 2.00000
83 -4.4862 2.00000
84 -4.4708 2.00000
85 -4.4322 2.00000
86 -4.3462 2.00000
87 -4.2828 2.00000
88 -4.2357 2.00000
89 -4.2022 2.00000
90 -4.1865 2.00000
91 -4.1128 2.00000
92 -4.0475 2.00000
93 -4.0071 2.00000
94 -3.9395 2.00000
95 -3.8771 2.00000
96 -3.8701 2.00000
97 -3.8117 2.00000
98 -3.6948 2.00000
99 -3.6818 2.00000
100 -3.6388 2.00000
101 -3.6036 2.00000
102 -3.5535 2.00000
103 -3.5084 2.00000
104 -3.4833 2.00000
105 -3.3993 2.00000
106 -3.3433 2.00000
107 -3.3034 2.00000
108 -3.2523 2.00000
109 -3.1929 2.00000
110 -3.1565 2.00000
111 -3.0825 2.00000
112 -3.0691 2.00000
113 -3.0203 2.00000
114 -2.9339 2.00000
115 -2.9084 2.00000
116 -2.8625 2.00000
117 -2.8202 2.00000
118 -2.8029 2.00000
119 -2.7676 2.00000
120 -2.6211 2.00000
121 -2.5866 2.00000
122 -2.5486 2.00000
123 -2.4964 2.00000
124 -2.4503 2.00000
125 -2.4196 2.00000
126 -2.3383 2.00000
127 -2.3036 2.00000
128 -2.2444 2.00000
129 -2.1694 2.00000
130 -2.1336 2.00000
131 -2.0608 2.00000
132 -1.9229 2.00000
133 -1.8382 2.00000
134 -1.8036 2.00000
135 -1.7379 2.00000
136 -1.5659 2.00000
137 -1.5372 2.00000
138 -1.4292 2.00000
139 -1.3317 2.00000
140 -1.1706 2.00000
141 -1.1094 2.00000
142 -1.0787 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24730.25482-29682.70187 24741.43416 166.09904 155.71348 -71.74584
Hartree 28657.52570-25157.42945 28487.25989 68.68229 30.01918 -39.35748
E(xc) -1156.02318 -1153.56917 -1154.61616 0.32318 0.66037 0.05281
Local -57535.61470 50809.42157-57337.41578 -210.68178 -153.22439 106.28886
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augment -207.36252 -212.87436 -207.17206 -1.31700 -1.58373 1.60568
Kinetic 3959.72746 3814.39689 3926.55121 -26.07030 -37.07573 5.35722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.4497790 -16.1469731 5.2456815 -0.8291791 -3.5772366 0.1172820
in kB 11.7689803 -12.3000729 3.9959356 -0.6316331 -2.7249857 0.0893404
external PRESSURE = 1.1549477 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.567E+01 0.194E+02 0.225E+01 -.460E+01 -.199E+02 -.232E+01 -.106E+01 0.488E+00 0.805E-01 0.487E-04 -.444E-03 -.117E-02
0.727E+01 -.966E+02 0.572E+02 -.664E+01 0.943E+02 -.585E+02 -.640E+00 0.255E+01 0.149E+01 -.116E-03 -.150E-02 -.194E-03
0.438E+01 0.120E+02 0.443E+02 -.459E+01 -.125E+02 -.442E+02 0.179E+00 0.446E+00 -.147E+00 -.379E-03 0.762E-03 -.512E-03
0.587E+01 -.208E+03 0.826E+02 -.510E+01 0.207E+03 -.811E+02 -.739E+00 0.527E+00 -.154E+01 0.165E-03 -.567E-03 0.347E-05
-.155E+02 0.197E+03 0.220E+02 0.147E+02 -.197E+03 -.247E+02 0.549E+00 -.925E+00 0.369E+01 -.136E-03 0.302E-02 0.158E-02
-.266E+02 0.192E+03 -.304E+02 0.240E+02 -.190E+03 0.314E+02 0.309E+01 -.231E+01 -.112E+01 -.564E-03 0.416E-02 0.175E-02
0.276E+02 0.182E+03 0.195E+02 -.262E+02 -.182E+03 -.182E+02 -.154E+01 -.195E+00 -.158E+01 0.389E-03 0.550E-02 0.932E-03
0.269E+02 0.132E+03 0.286E+01 -.264E+02 -.132E+03 -.364E+01 -.810E+00 -.123E+00 0.116E+01 -.137E-03 0.272E-02 0.579E-03
0.235E+01 0.163E+03 0.430E+02 -.231E+01 -.165E+03 -.435E+02 -.248E+00 0.236E+01 -.151E+00 0.272E-05 0.289E-02 0.328E-03
0.399E+01 -.404E+03 -.360E+02 -.313E+01 0.404E+03 0.308E+02 -.791E+00 -.438E+00 0.490E+01 -.682E-04 -.172E-02 0.394E-03
-.113E+02 -.397E+03 0.223E+02 0.650E+01 0.396E+03 -.190E+02 0.462E+01 0.123E+01 -.331E+01 0.136E-03 -.135E-02 -.410E-05
0.108E+02 -.294E+03 0.626E+00 -.137E+02 0.286E+03 -.164E+02 0.291E+01 0.740E+01 0.159E+02 0.723E-03 -.293E-02 -.596E-03
-.336E+02 -.283E+03 -.491E+02 0.367E+02 0.274E+03 0.658E+02 -.306E+01 0.824E+01 -.167E+02 0.617E-03 -.306E-02 -.100E-02
0.664E+02 -.382E+03 0.742E+01 -.947E+02 0.404E+03 -.158E+02 0.282E+02 -.226E+02 0.841E+01 0.713E-05 -.216E-02 -.375E-03
0.647E+02 -.464E+03 -.106E+02 -.906E+02 0.487E+03 0.209E+02 0.259E+02 -.224E+02 -.103E+02 0.618E-03 -.282E-02 -.345E-03
-.144E+01 -.505E+03 0.177E+02 0.210E+02 0.532E+03 -.334E+02 -.196E+02 -.270E+02 0.157E+02 0.102E-02 -.228E-02 -.818E-03
-.451E+02 -.398E+03 0.347E+02 0.541E+02 0.387E+03 -.643E+02 -.890E+01 0.110E+02 0.295E+02 0.161E-03 -.366E-02 0.197E-03
0.202E+02 -.440E+03 0.226E+02 -.464E+02 0.462E+03 -.263E+02 0.263E+02 -.217E+02 0.353E+01 -.751E-04 -.345E-02 -.289E-03
-.186E+01 0.312E+02 0.425E+02 0.230E+01 -.488E+02 -.623E+02 -.428E+00 0.175E+02 0.198E+02 0.505E-02 0.254E-02 0.151E-02
-.212E+02 0.559E+03 -.835E+02 0.334E+02 -.558E+03 0.121E+03 -.121E+02 -.111E+01 -.375E+02 0.866E-03 0.279E-02 0.747E-02
0.791E+02 0.580E+03 0.793E+02 -.115E+03 -.586E+03 -.865E+02 0.358E+02 0.650E+01 0.758E+01 -.767E-02 0.593E-02 -.130E-01
-.189E+02 0.576E+03 0.337E+02 0.464E+02 -.586E+03 -.619E+02 -.269E+02 0.109E+02 0.277E+02 0.695E-02 0.125E-01 -.174E-01
-.325E+02 0.581E+03 -.809E+02 0.686E+02 -.590E+03 0.861E+02 -.354E+02 0.963E+01 -.520E+01 0.616E-02 0.184E-02 0.153E-01
-.612E+02 0.578E+03 0.123E+03 0.832E+02 -.582E+03 -.155E+03 -.222E+02 0.407E+01 0.327E+02 -.542E-02 -.394E-02 -.103E-01
-.114E+02 0.571E+03 -.603E+02 0.178E+02 -.574E+03 0.985E+02 -.652E+01 0.157E+01 -.391E+02 -.345E-02 0.150E-01 0.139E-01
0.239E+02 0.583E+03 -.125E+02 -.561E+02 -.597E+03 0.122E+02 0.332E+02 0.136E+02 0.442E+00 -.288E-02 -.784E-02 0.142E-02
0.383E+02 -.415E+03 0.288E+02 -.371E+02 0.414E+03 -.280E+02 -.113E+01 0.117E+01 -.796E+00 0.228E-03 -.200E-02 0.259E-03
-.588E+00 -.262E+03 0.140E+02 0.736E+00 0.262E+03 -.141E+02 -.140E+00 0.147E+00 0.101E+00 0.302E-05 -.775E-03 -.251E-03
0.524E+02 -.659E+02 0.123E+02 -.579E+02 0.662E+02 -.132E+02 0.541E+01 -.318E+00 0.877E+00 -.207E-04 -.205E-03 -.899E-04
0.461E+02 -.907E+02 0.396E+02 -.502E+02 0.893E+02 -.426E+02 0.421E+01 0.137E+01 0.307E+01 -.101E-03 -.496E-03 -.613E-04
-.220E+02 -.865E+02 0.115E+02 0.243E+02 0.914E+02 -.125E+02 -.229E+01 -.490E+01 0.966E+00 0.179E-04 -.191E-03 -.127E-03
0.904E+01 -.151E+03 0.238E+01 -.894E+01 0.157E+03 -.226E+01 -.109E+00 -.542E+01 -.143E+00 0.375E-04 -.210E-03 0.470E-04
-.222E+02 -.482E+02 0.389E+02 0.244E+02 0.444E+02 -.424E+02 -.221E+01 0.376E+01 0.341E+01 0.352E-04 -.268E-03 -.121E-03
-.999E+01 -.608E+02 -.489E+02 0.110E+02 0.593E+02 0.541E+02 -.100E+01 0.147E+01 -.520E+01 0.109E-04 -.254E-03 0.425E-04
-.303E+02 -.576E+02 -.463E+02 0.354E+02 0.581E+02 0.522E+02 -.513E+01 -.524E+00 -.592E+01 0.503E-04 -.408E-03 0.864E-04
-.305E+02 -.857E+02 0.503E+02 0.352E+02 0.868E+02 -.564E+02 -.459E+01 -.101E+01 0.612E+01 0.220E-04 -.450E-03 -.791E-04
0.305E+02 -.858E+02 -.543E+02 -.343E+02 0.862E+02 0.609E+02 0.389E+01 -.388E+00 -.674E+01 0.463E-04 -.451E-03 -.632E-04
0.192E+01 -.152E+03 -.258E+02 -.357E+01 0.159E+03 0.292E+02 0.164E+01 -.704E+01 -.341E+01 -.371E-05 -.389E-03 0.496E-04
-.493E+02 -.741E+02 -.282E+02 0.551E+02 0.745E+02 0.325E+02 -.591E+01 -.399E+00 -.441E+01 0.324E-03 -.469E-03 0.226E-03
-.381E+00 0.963E+00 -.705E+02 0.362E+00 -.782E+00 0.772E+02 -.347E-02 -.168E+00 -.673E+01 0.273E-03 0.193E-03 0.422E-03
0.278E+02 0.157E+03 0.406E+02 -.308E+02 -.162E+03 -.449E+02 0.316E+01 0.546E+01 0.473E+01 0.157E-03 -.319E-03 -.359E-04
-.590E+02 0.144E+03 0.208E+02 0.667E+02 -.148E+03 -.226E+02 -.713E+01 0.460E+01 0.145E+01 0.164E-03 -.909E-03 -.143E-02
0.625E+02 0.133E+03 -.451E+02 -.700E+02 -.138E+03 0.498E+02 0.669E+01 0.393E+01 -.420E+01 0.961E-04 -.408E-04 -.835E-04
0.698E+02 0.136E+03 -.176E+02 -.781E+02 -.140E+03 0.187E+02 0.763E+01 0.391E+01 -.821E+00 -.313E-03 -.683E-03 0.586E-03
0.394E+02 0.152E+03 -.262E+02 -.439E+02 -.156E+03 0.300E+02 0.477E+01 0.481E+01 -.402E+01 0.649E-03 -.663E-03 -.134E-02
0.194E+02 0.153E+03 0.454E+02 -.209E+02 -.158E+03 -.492E+02 0.199E+01 0.487E+01 0.496E+01 -.438E-03 -.700E-03 -.212E-03
-.625E+02 0.131E+03 0.721E+01 0.681E+02 -.133E+03 -.903E+01 -.661E+01 0.336E+01 0.152E+01 -.785E-03 -.154E-03 0.481E-04
-.119E+03 -.718E+03 -.144E+03 0.121E+03 0.719E+03 0.145E+03 -.210E+01 -.593E+00 -.177E+01 -.412E-03 -.348E-02 -.280E-03
-.807E-01 -.748E+03 0.174E+03 -.322E+00 0.750E+03 -.176E+03 0.416E+00 -.117E+01 0.261E+01 0.111E-03 -.220E-02 -.136E-03
0.123E+03 -.760E+03 -.115E+03 -.125E+03 0.762E+03 0.116E+03 0.220E+01 -.114E+01 -.111E+01 0.747E-03 -.475E-02 -.157E-03
-.130E+03 -.720E+03 -.428E+02 0.133E+03 0.721E+03 0.441E+02 -.229E+01 -.100E+01 -.127E+01 -.901E-03 -.274E-02 -.169E-03
-----------------------------------------------------------------------------------------------
-.242E+02 -.181E+02 -.352E+02 -.114E-12 -.682E-12 0.639E-13 0.242E+02 0.181E+02 0.353E+02 0.239E-02 0.592E-01 -.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11640 11.78554 0.68772 0.009833 -0.032683 0.008460
0.02277 13.69722 4.78084 -0.045817 -0.065125 -0.048232
1.91618 11.76751 2.16642 -0.015409 0.016068 0.008933
1.90701 13.78728 3.41258 0.030033 -0.044636 0.041905
0.00000 6.00516 4.68704 -0.211938 -0.321020 0.989375
1.91578 6.00516 3.44091 -0.202435 -0.365630 -0.752122
0.00000 7.85188 0.68394 0.119248 -0.274859 -0.636981
1.91578 7.85188 2.02538 -0.158237 0.359789 -0.236989
0.00000 9.78944 4.73287 0.163588 -0.319022 0.031264
1.91578 9.78944 3.39507 0.061784 -0.317309 0.060173
0.04249 11.72041 6.04558 0.028565 0.056355 -0.015927
0.02063 13.82715 10.18520 -0.015967 0.310793 0.184871
1.93562 11.79045 7.46901 -0.017826 -0.023637 0.014815
1.88584 13.79783 8.81336 0.004525 0.147924 -0.159734
1.91578 6.00516 8.85954 -0.419885 0.819252 0.003632
0.00000 7.85188 6.10257 -0.022651 0.317280 -0.271192
1.91578 7.85188 7.44401 0.075087 -0.042735 -0.488891
0.00000 9.78944 10.15150 0.441942 -0.353730 0.616547
1.91578 9.78944 8.81370 0.111633 0.092870 -0.304995
3.73617 11.71930 0.72565 0.023182 -0.010554 0.000110
3.87650 13.77643 4.67875 -0.040075 0.133575 0.066725
5.78001 11.71934 2.05271 -0.008496 0.029179 0.006927
5.80605 13.66109 3.37026 0.070862 -0.083096 0.065775
3.83155 6.00516 4.68704 -0.075594 -0.243971 1.072142
5.74733 6.00516 3.44091 0.234594 -0.200088 -0.681027
3.83155 7.85188 0.68394 -0.104747 0.204272 -0.027815
5.74733 7.85188 2.02538 0.063089 0.241581 -0.294292
3.83155 9.78944 4.73287 -0.165814 -0.351501 0.408499
5.74733 9.78944 3.39507 -0.086528 -0.049875 0.027172
3.78419 11.78818 5.98053 0.009416 0.002575 0.005203
3.72922 13.74534 10.24656 -0.013214 0.224708 0.233848
5.72110 11.66752 7.24446 -0.034741 -0.018509 0.012361
5.70791 13.28587 9.02534 0.026584 0.046616 -0.045126
3.83155 6.00516 10.10567 -0.259658 -0.441291 1.082912
5.74733 6.00516 8.85954 0.517634 0.117840 -0.108060
5.74733 7.85188 7.44401 -0.085081 -0.343698 -0.327287
3.83155 9.78944 10.15150 -0.362166 -0.352427 0.375149
5.74733 9.78944 8.81370 -0.205229 0.457632 -0.648443
2.08126 16.86609 7.95136 0.070345 -0.268021 -0.281473
3.95425 16.86232 5.43004 -0.204144 -0.088863 0.030812
1.84935 15.22698 7.85420 0.003868 -0.007554 0.119803
4.00587 15.24049 5.53300 0.023933 -0.119782 -0.071548
7.52246 15.00856 5.80498 -0.022020 0.025753 0.000646
1.72071 15.15159 2.49060 -0.012989 0.040980 -0.008471
0.04863 15.28130 0.16048 -0.046396 -0.230466 -0.043702
5.83230 15.01229 2.29443 0.008163 -0.016756 -0.084338
3.70062 15.03230 0.51134 0.118230 -0.213857 -0.100720
5.76751 11.74629 9.80699 0.014256 -0.075118 0.046776
-0.14391 4.53407 5.55941 0.065711 -0.007799 -0.424744
1.83161 4.47799 2.70272 -0.567987 0.477134 0.386492
1.71899 4.40394 8.35256 0.618393 0.641099 -0.513865
3.85224 4.34617 5.14952 0.724727 0.648770 -0.040232
5.68775 4.45513 2.71869 -0.223774 0.070820 0.365491
3.62496 4.51155 0.06405 -0.128998 -0.694634 -0.992518
5.87000 4.39790 8.41864 1.049790 -0.401564 0.071059
2.39940 17.49829 6.22395 -0.016338 0.014487 0.049055
3.97589 21.21795 5.06245 0.007405 0.004157 0.004019
2.89449 21.27976 4.89013 -0.020968 0.006628 -0.000748
1.53846 17.20402 5.59427 0.050257 0.012459 0.033915
4.43111 22.19684 4.87031 0.001896 0.019704 -0.000953
2.43018 18.59959 6.25958 -0.004771 -0.017682 -0.020892
4.41219 20.47315 4.38677 0.004771 -0.001602 -0.011237
4.17071 20.92482 6.10136 0.001307 0.003556 0.011676
0.51558 15.05166 6.53589 0.032563 0.018916 0.031044
2.32633 15.25503 1.71502 0.021355 0.011090 -0.036170
7.20617 15.30301 1.00850 0.066739 0.003660 -0.105655
5.62694 15.86529 2.73458 -0.017158 0.081351 0.024477
4.50715 15.06106 1.09890 -0.119449 -0.012052 -0.097734
5.77120 11.78406 10.80758 -0.022799 0.011386 -0.013644
7.12315 3.87086 4.94881 0.176113 0.123922 0.368056
2.64257 3.98450 2.55576 0.544828 -0.100943 -0.405649
0.98915 4.00126 8.81199 -0.763667 -0.713297 0.533125
2.98798 3.93084 5.23310 -0.619000 -0.229968 0.234263
5.08424 3.87363 3.23659 0.251505 0.196651 -0.246366
3.34631 3.85434 10.18854 0.406690 0.708510 1.074393
6.75401 3.98435 8.23074 -0.990759 0.572967 -0.295909
3.64406 17.31376 9.18107 0.081816 0.028213 0.077005
4.01390 17.45566 3.43508 0.013614 0.021470 -0.062627
0.43097 17.77801 8.72169 -0.142821 0.069456 0.071884
5.60725 17.70452 6.25946 0.125673 0.063906 0.055515
-----------------------------------------------------------------------------------
total drift: 0.036126 0.083574 0.036934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.5280745733 eV
energy without entropy= -424.5076679222 energy(sigma->0) = -424.52127236
d Force = 0.2393374E-01[ 0.232E-01, 0.247E-01] d Energy = 0.2392757E-01 0.617E-05
d Force =-0.3883702E+01[-0.387E+01,-0.390E+01] d Ewald =-0.3883715E+01 0.127E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023928 1 .order -0.023934 -0.024665 -0.023203
(g-gl).g = 0.599E+00 g.g = 0.690E+00 gl.gl = 0.191E+00
g(Force) = 0.690E+00 g(Stress)= 0.000E+00 ortho = 0.611E-02
gamma = 3.13483
trial = 0.03480
opt step = 0.13919 (harmonic = 0.58712) maximal distance =0.03862493
next E = -424.712228 (d E = -0.20808)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3746533E-01 (-0.9012626E+00)
number of electron 305.0000015 magnetization
augmentation part -2.6156499 magnetization
free energy = -0.424565540006E+03 energy without entropy= -0.424546949382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2556173E-01 (-0.2749061E-01)
number of electron 305.0000015 magnetization
augmentation part -2.6173599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
0.8727
free energy = -0.424591101733E+03 energy without entropy= -0.424570497284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7052364E-03 (-0.3712032E-03)
number of electron 305.0000015 magnetization
augmentation part -2.6170910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
1.0490 1.8925
free energy = -0.424590396497E+03 energy without entropy= -0.424571350332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5246383E-03 (-0.5841951E-03)
number of electron 305.0000015 magnetization
augmentation part -2.6216568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
2.1321 0.9869 0.5728
free energy = -0.424590921135E+03 energy without entropy= -0.424569329163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.9876108E-04 (-0.1252974E-03)
number of electron 305.0000015 magnetization
augmentation part -2.6216336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.2587 0.8722 0.8722 0.6519
free energy = -0.424590822374E+03 energy without entropy= -0.424571296972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1782467E-04 (-0.4563375E-04)
number of electron 305.0000015 magnetization
augmentation part -2.6199603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.3910 0.9972 0.9972 0.7928 0.5309
free energy = -0.424590804549E+03 energy without entropy= -0.424570947112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2931717E-04 (-0.1396539E-04)
number of electron 305.0000015 magnetization
augmentation part -2.6194856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.4227 1.1129 1.1129 0.8711 0.8711 0.5291
free energy = -0.424590833867E+03 energy without entropy= -0.424571175925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1911982E-04 (-0.8160490E-06)
number of electron 305.0000015 magnetization
augmentation part -2.6194965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
2.5708 1.7890 0.9547 0.9547 1.1223 0.8407 0.5331
free energy = -0.424590852986E+03 energy without entropy= -0.424571252684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) :-0.2811161E-04 (-0.1894203E-05)
number of electron 305.0000015 magnetization
augmentation part -2.6194103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.6066 1.5060 1.1944 0.8698 0.8698 0.9504 0.9504 0.5395
free energy = -0.424590881098E+03 energy without entropy= -0.424571203582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.6569131E-05 (-0.3521458E-06)
number of electron 305.0000015 magnetization
augmentation part -2.6194103 magnetization
free energy = -0.424590887667E+03 energy without entropy= -0.424571239096E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6743 2 -88.8178 3 -88.4466 4 -88.7540 5 -88.7854
6 -88.9097 7 -88.4886 8 -88.4864 9 -88.5682 10 -88.5324
11 -88.5100 12 -88.8377 13 -88.7896 14 -89.2267 15 -89.3704
16 -88.5629 17 -88.8155 18 -88.6317 19 -88.7261 20 -88.6797
21 -89.1032 22 -88.7306 23 -89.1178 24 -89.3821 25 -88.9450
26 -88.4762 27 -88.5601 28 -88.5103 29 -88.6564 30 -88.5652
31 -89.0448 32 -88.5780 33 -88.8514 34 -88.8250 35 -89.3182
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.581 37.095 0.000 -0.001 -0.003 0.000 -0.002 -0.006
0.000 0.000 4.271 0.000 -0.000 7.964 0.000 -0.000
-0.001 -0.001 0.000 4.273 0.000 0.000 7.966 0.001
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-0.004 -0.006 -0.000 0.001 7.968 -0.000 0.001 14.866
total augmentation occupancy for first ion, spin component: 1
5.382 -2.011 0.003 0.170 -0.058 0.003 -0.051 0.027
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0.003 -0.000 2.742 -0.015 0.018 -0.602 0.002 -0.005
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0.027 -0.027 -0.005 -0.047 -0.651 0.001 0.015 0.160
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24735.06401-29703.23220 24768.63807 168.21723 156.33531 -81.97302
Hartree 28667.92876-25176.05566 28508.41631 68.87632 30.21901 -42.25155
E(xc) -1156.02092 -1153.53530 -1154.57941 0.33164 0.66560 0.01143
Local -57552.11848 50848.88316-57384.90341 -212.59043 -153.80980 117.01073
n-local 1437.66557 1437.05525 1419.99972 2.17288 1.88188 -2.16357
augment -207.27893 -212.89501 -207.23257 -1.34711 -1.60519 1.76441
Kinetic 3960.54213 3814.04789 3925.66269 -26.50904 -37.28246 7.91619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.1426150 -16.3713843 5.3618928 -0.8485046 -3.5956574 0.3146113
in kB 11.5349959 -12.4710198 4.0844604 -0.6463545 -2.7390179 0.2396574
external PRESSURE = 1.0494789 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11665 11.78560 0.68776 0.009123 -0.033564 0.006858
0.02299 13.69785 4.78045 -0.056206 -0.077193 -0.043995
1.91643 11.76778 2.16647 -0.016986 0.018979 0.011018
1.90690 13.78780 3.41265 0.039882 -0.050791 0.040738
0.00000 6.00516 4.68704 -0.223597 -0.370551 0.996873
1.91578 6.00516 3.44091 -0.199707 -0.363378 -0.766515
0.00000 7.85188 0.68394 0.120778 -0.278200 -0.636140
1.91578 7.85188 2.02538 -0.160661 0.368230 -0.229248
0.00000 9.78944 4.73287 0.162159 -0.319130 0.030695
1.91578 9.78944 3.39507 0.063498 -0.315687 0.056016
0.04184 11.72009 6.04586 0.033108 0.066552 -0.024320
0.02086 13.82750 10.18548 -0.020398 0.312696 0.182570
1.93514 11.79059 7.46907 -0.021004 -0.027484 0.018597
1.88540 13.79739 8.81348 0.006627 0.155098 -0.172602
1.91578 6.00516 8.85954 -0.407224 0.862309 -0.023395
0.00000 7.85188 6.10257 -0.020494 0.317302 -0.271371
1.91578 7.85188 7.44401 0.078297 -0.036105 -0.478055
0.00000 9.78944 10.15150 0.442710 -0.355060 0.619619
1.91578 9.78944 8.81370 0.110469 0.093573 -0.312042
3.73595 11.71871 0.72570 0.028749 -0.006128 -0.002463
3.87690 13.77621 4.67876 -0.050556 0.134087 0.067767
5.78067 11.71897 2.05235 -0.012212 0.035417 0.012768
5.80555 13.66138 3.36996 0.082251 -0.098058 0.071328
3.83155 6.00516 4.68704 -0.074477 -0.253712 1.082167
5.74733 6.00516 3.44091 0.216932 -0.252340 -0.696187
3.83155 7.85188 0.68394 -0.102775 0.209667 -0.034010
5.74733 7.85188 2.02538 0.064799 0.241773 -0.293039
3.83155 9.78944 4.73287 -0.166126 -0.355385 0.404457
5.74733 9.78944 3.39507 -0.087152 -0.051181 0.027099
3.78343 11.78754 5.98099 0.016479 0.005003 0.001970
3.72886 13.74428 10.24561 -0.011306 0.232944 0.245817
5.72101 11.66805 7.24435 -0.042834 -0.023923 0.015519
5.70805 13.28604 9.02491 0.028568 0.055585 -0.043283
3.83155 6.00516 10.10567 -0.262529 -0.373428 1.058464
5.74733 6.00516 8.85954 0.507908 -0.025283 -0.134464
5.74733 7.85188 7.44401 -0.090534 -0.343278 -0.330234
3.83155 9.78944 10.15150 -0.361101 -0.350967 0.375074
5.74733 9.78944 8.81370 -0.201224 0.458818 -0.647460
2.08134 16.86597 7.95163 0.076221 -0.285566 -0.301395
3.95469 16.86295 5.42947 -0.217472 -0.112224 0.037023
1.85012 15.22645 7.85318 0.002338 -0.005965 0.129492
4.00645 15.24062 5.53225 0.025261 -0.106492 -0.070891
7.52251 15.00908 5.80458 -0.019892 0.027141 0.004573
1.72119 15.15190 2.49049 -0.014681 0.044277 -0.008851
0.04949 15.28192 0.16015 -0.048660 -0.228443 -0.037130
5.83242 15.01198 2.29454 0.007527 -0.008640 -0.094445
3.70054 15.03159 0.51097 0.116070 -0.221426 -0.110539
5.77177 11.74766 9.80743 0.009706 -0.088861 0.041662
-0.14385 4.53679 5.56616 0.129359 0.081604 -0.331443
1.82936 4.48279 2.69482 -0.297672 0.283467 0.354221
1.71960 4.41079 8.33449 0.329664 0.475312 -0.340071
3.85507 4.35160 5.16459 0.589300 0.602198 -0.034789
5.68000 4.45623 2.71310 -0.090947 0.218915 0.269387
3.61934 4.52352 0.07675 -0.084788 -0.763461 -0.876995
5.86536 4.38970 8.41994 0.912093 -0.149740 0.122913
2.39955 17.49801 6.22377 -0.024549 0.015766 0.049137
3.97580 21.21858 5.06254 0.006803 0.003330 0.003391
2.89441 21.28015 4.89034 -0.022645 0.007054 -0.000903
1.53811 17.20372 5.59410 0.060202 0.016026 0.040510
4.43085 22.19747 4.87046 0.002720 0.021683 -0.001192
2.43023 18.59938 6.26009 -0.005731 -0.019267 -0.023287
4.41207 20.47392 4.38680 0.006004 -0.003307 -0.012995
4.17074 20.92530 6.10128 0.001865 0.003043 0.014645
0.51534 15.05167 6.53588 0.031810 0.019677 0.028988
2.32649 15.25474 1.71460 0.022636 0.011229 -0.036837
7.20646 15.30314 1.00792 0.069447 0.005893 -0.107249
5.62720 15.86533 2.73395 -0.017790 0.082275 0.025854
4.50731 15.06021 1.09797 -0.117632 -0.011657 -0.095271
5.76912 11.78569 10.80779 -0.022336 0.011674 -0.008056
7.13828 3.85881 4.96735 0.120079 0.078053 0.269105
2.64645 3.99583 2.52045 0.271227 0.084092 -0.360678
0.99457 4.00647 8.81288 -0.505296 -0.598333 0.378520
2.98958 3.93502 5.26161 -0.482980 -0.158305 0.219441
5.08910 3.86800 3.22917 0.132977 0.099260 -0.135823
3.35928 3.84593 10.21751 0.371589 0.703995 0.983305
6.74936 4.00100 8.20197 -0.828375 0.460604 -0.319360
3.64404 17.31344 9.18089 0.085767 0.030212 0.081680
4.01391 17.45626 3.43497 0.014542 0.023199 -0.068114
0.43106 17.77685 8.72134 -0.151733 0.075664 0.077032
5.60687 17.70491 6.25937 0.134743 0.068837 0.058844
-----------------------------------------------------------------------------------
total drift: 0.032605 0.084556 0.032519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.5908876671 eV
energy without entropy= -424.5712390964 energy(sigma->0) = -424.58433814
d Force = 0.6287081E-01[ 0.561E-01, 0.696E-01] d Energy = 0.6281309E-01 0.577E-04
d Force =-0.1148264E+02[-0.114E+02,-0.116E+02] d Ewald =-0.1148281E+02 0.164E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1871675E-01 (-0.3601281E+01)
number of electron 304.9999998 magnetization
augmentation part -2.6145247 magnetization
free energy = -0.424572164345E+03 energy without entropy= -0.424556220450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1051110E+00 (-0.1136678E+00)
number of electron 304.9999998 magnetization
augmentation part -2.6194066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
0.8590
free energy = -0.424677275339E+03 energy without entropy= -0.424656864972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3022076E-02 (-0.1649440E-02)
number of electron 304.9999997 magnetization
augmentation part -2.6179397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
1.0716 1.7720
free energy = -0.424674253263E+03 energy without entropy= -0.424657431082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1818234E-02 (-0.2679028E-02)
number of electron 304.9999997 magnetization
augmentation part -2.6292600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.1168 0.9787 0.5689
free energy = -0.424676071497E+03 energy without entropy= -0.424653861079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4170013E-03 (-0.5319114E-03)
number of electron 304.9999997 magnetization
augmentation part -2.6299655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.2290 0.7599 0.7441 0.7441
free energy = -0.424675654496E+03 energy without entropy= -0.424657715827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1961157E-03 (-0.1750429E-03)
number of electron 304.9999997 magnetization
augmentation part -2.6267069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.3665 0.9602 0.9602 0.8157 0.5355
free energy = -0.424675458380E+03 energy without entropy= -0.424656813663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.9050316E-04 (-0.8080402E-04)
number of electron 304.9999997 magnetization
augmentation part -2.6247752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.4073 1.0528 1.0528 0.8642 0.8642 0.5296
free energy = -0.424675548884E+03 energy without entropy= -0.424657335080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5432842E-04 (-0.6818386E-05)
number of electron 304.9999997 magnetization
augmentation part -2.6244822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.5276 1.3223 1.3223 0.9646 0.9646 0.7346 0.5377
free energy = -0.424675603212E+03 energy without entropy= -0.424657554239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.7689379E-04 (-0.6511510E-05)
number of electron 304.9999997 magnetization
augmentation part -2.6242663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.5804 1.5668 1.0007 1.0007 1.0928 0.5476 0.7518 0.7518
free energy = -0.424675680106E+03 energy without entropy= -0.424657459660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2713344E-04 (-0.1240450E-05)
number of electron 304.9999997 magnetization
augmentation part -2.6244130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.6014 2.0441 1.1646 1.1646 0.9095 0.9095 0.9511 0.5466 0.7623
free energy = -0.424675707239E+03 energy without entropy= -0.424657549024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.3568612E-04 (-0.1476219E-05)
number of electron 304.9999997 magnetization
augmentation part -2.6246329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
2.7248 2.0752 1.1289 1.1289 1.0376 1.0376 0.8413 0.8413 0.5475 0.7487
free energy = -0.424675742925E+03 energy without entropy= -0.424657573409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1739939E-04 (-0.2935342E-06)
number of electron 304.9999997 magnetization
augmentation part -2.6246351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.8495 2.3941 1.3314 1.3314 1.0395 1.0395 0.9228 0.9228 0.5475 0.7938
0.7938
free energy = -0.424675760325E+03 energy without entropy= -0.424657597816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1943130E-04 (-0.1364162E-06)
number of electron 304.9999997 magnetization
augmentation part -2.6246251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
3.3015 2.5222 1.4468 1.4468 1.1523 1.1523 0.8902 0.8902 0.5474 0.9049
0.9049 0.7548
free energy = -0.424675779756E+03 energy without entropy= -0.424657615441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1356369E-04 (-0.3630827E-06)
number of electron 304.9999997 magnetization
augmentation part -2.6245621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
3.3535 2.5209 1.4526 1.4526 1.0462 1.0462 0.9139 0.9139 1.0056 1.0056
0.5475 0.8383 0.7501
free energy = -0.424675793320E+03 energy without entropy= -0.424657627778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3350087E-05 (-0.7263944E-07)
number of electron 304.9999997 magnetization
augmentation part -2.6245621 magnetization
free energy = -0.424675796670E+03 energy without entropy= -0.424657631218E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6669 2 -88.8101 3 -88.4377 4 -88.7453 5 -88.7988
6 -88.9011 7 -88.4747 8 -88.4744 9 -88.5620 10 -88.5222
11 -88.5031 12 -88.8302 13 -88.7790 14 -89.2164 15 -89.3412
16 -88.5620 17 -88.7953 18 -88.6213 19 -88.7126 20 -88.6723
21 -89.0943 22 -88.7224 23 -89.1084 24 -89.3876 25 -88.9500
26 -88.4659 27 -88.5535 28 -88.5068 29 -88.6483 30 -88.5587
31 -89.0373 32 -88.5714 33 -88.8433 34 -88.8254 35 -89.3097
36 -88.7130 37 -88.5817 38 -88.7347 39 -90.4560 40 -90.4313
41 -76.4010 42 -76.1755 43 -75.6479 44 -75.4025 45 -75.4407
46 -76.5940 47 -75.8719 48 -76.4641 49 -75.7893 50 -75.7920
51 -76.5334 52 -76.2415 53 -75.8272 54 -75.7277 55 -76.2005
56 -54.0003 57 -53.1559 58 -36.7240 59 -37.7768 60 -36.7154
61 -37.8293 62 -36.6572 63 -36.7036 64 -39.5986 65 -39.0337
66 -39.2169 67 -40.4469 68 -39.4638 69 -40.3298 70 -39.9997
71 -39.8495 72 -40.8919 73 -40.3302 74 -40.0984 75 -39.6809
76 -40.2142 77 -95.9852 78 -96.1925 79 -95.9279 80 -95.9337
E-fermi : 0.6493 XC(G=0): -5.7302 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0133 2.00000
2 -20.8902 2.00000
3 -20.8826 2.00000
4 -20.4566 2.00000
5 -20.3870 2.00000
6 -20.3199 2.00000
7 -20.1835 2.00000
8 -20.1098 2.00000
9 -20.1066 2.00000
10 -20.0070 2.00000
11 -19.9731 2.00000
12 -19.9056 2.00000
13 -19.8918 2.00000
14 -19.7508 2.00000
15 -19.5883 2.00000
16 -16.3776 2.00000
17 -16.2326 2.00000
18 -15.7008 2.00000
19 -15.6338 2.00000
20 -12.9905 2.00000
21 -12.0963 2.00000
22 -11.0355 2.00000
23 -10.6723 2.00000
24 -10.4933 2.00000
25 -10.1755 2.00000
26 -10.0601 2.00000
27 -9.8001 2.00000
28 -9.6602 2.00000
29 -9.6240 2.00000
30 -9.4318 2.00000
31 -9.3305 2.00000
32 -9.2143 2.00000
33 -9.1455 2.00000
34 -9.0971 2.00000
35 -9.0765 2.00000
36 -8.9903 2.00000
37 -8.8883 2.00000
38 -8.7324 2.00000
39 -8.6120 2.00000
40 -8.4945 2.00000
41 -8.3316 2.00000
42 -8.3103 2.00000
43 -8.2715 2.00000
44 -8.1707 2.00000
45 -8.0856 2.00000
46 -7.9677 2.00000
47 -7.6750 2.00000
48 -7.5255 2.00000
49 -7.4290 2.00000
50 -7.2945 2.00000
51 -7.2129 2.00000
52 -7.1807 2.00000
53 -7.0843 2.00000
54 -6.8915 2.00000
55 -6.6887 2.00000
56 -6.6415 2.00000
57 -6.5297 2.00000
58 -6.4526 2.00000
59 -6.4004 2.00000
60 -6.3615 2.00000
61 -6.2318 2.00000
62 -6.1515 2.00000
63 -6.0203 2.00000
64 -5.8714 2.00000
65 -5.8030 2.00000
66 -5.7642 2.00000
67 -5.6647 2.00000
68 -5.6320 2.00000
69 -5.5459 2.00000
70 -5.4600 2.00000
71 -5.4186 2.00000
72 -5.2777 2.00000
73 -5.2003 2.00000
74 -5.1223 2.00000
75 -5.0800 2.00000
76 -5.0329 2.00000
77 -4.8660 2.00000
78 -4.7297 2.00000
79 -4.6348 2.00000
80 -4.5759 2.00000
81 -4.5200 2.00000
82 -4.5134 2.00000
83 -4.4896 2.00000
84 -4.4437 2.00000
85 -4.3870 2.00000
86 -4.3561 2.00000
87 -4.3106 2.00000
88 -4.2783 2.00000
89 -4.1575 2.00000
90 -4.1204 2.00000
91 -4.0798 2.00000
92 -3.9775 2.00000
93 -3.9578 2.00000
94 -3.8892 2.00000
95 -3.8124 2.00000
96 -3.7732 2.00000
97 -3.7358 2.00000
98 -3.6906 2.00000
99 -3.6135 2.00000
100 -3.5602 2.00000
101 -3.5159 2.00000
102 -3.4941 2.00000
103 -3.4082 2.00000
104 -3.3905 2.00000
105 -3.3600 2.00000
106 -3.3335 2.00000
107 -3.3019 2.00000
108 -3.2768 2.00000
109 -3.1298 2.00000
110 -3.0851 2.00000
111 -3.0079 2.00000
112 -2.9689 2.00000
113 -2.9187 2.00000
114 -2.8924 2.00000
115 -2.8536 2.00000
116 -2.7798 2.00000
117 -2.7707 2.00000
118 -2.7065 2.00000
119 -2.6766 2.00000
120 -2.6531 2.00000
121 -2.6129 2.00000
122 -2.5916 2.00000
123 -2.5497 2.00000
124 -2.5179 2.00000
125 -2.3107 2.00000
126 -2.2302 2.00000
127 -2.2277 2.00000
128 -2.1151 2.00000
129 -1.8533 2.00000
130 -1.7098 2.00000
131 -1.6751 2.00000
132 -1.6402 2.00000
133 -1.5700 2.00000
134 -1.4128 2.00000
135 -1.3303 2.00000
136 -1.2674 2.00000
137 -1.2122 2.00000
138 -1.1570 2.00000
139 -1.0703 2.00000
140 -0.9990 2.00000
141 -0.9245 2.00000
142 -0.8936 2.00000
143 -0.7934 2.00000
144 -0.7745 2.00000
145 -0.6727 2.00000
146 -0.5669 2.00000
147 -0.4474 2.00000
148 -0.2665 2.00000
149 -0.1808 2.00000
150 -0.0480 2.00001
151 0.3036 2.03466
152 0.5018 1.94458
153 0.7361 0.33664
154 1.0157 -0.02645
155 1.1702 -0.00143
156 1.5165 -0.00000
157 1.7059 -0.00000
158 1.8627 -0.00000
159 1.9395 -0.00000
160 1.9881 -0.00000
161 2.0697 -0.00000
162 2.1281 -0.00000
163 2.1484 -0.00000
164 2.1501 -0.00000
165 2.3659 -0.00000
166 2.4317 -0.00000
167 2.5341 -0.00000
168 2.6755 -0.00000
169 2.6921 -0.00000
170 2.7820 -0.00000
171 2.8300 -0.00000
172 2.9484 -0.00000
173 3.1263 -0.00000
174 3.2105 -0.00000
175 3.2784 -0.00000
176 3.3196 -0.00000
177 3.4442 -0.00000
178 3.5281 -0.00000
179 3.6215 -0.00000
180 3.6420 -0.00000
181 3.6932 -0.00000
182 3.7819 -0.00000
183 3.7827 -0.00000
184 3.9186 -0.00000
185 3.9523 -0.00000
186 4.0025 -0.00000
187 4.0421 -0.00000
188 4.1499 -0.00000
189 4.1518 -0.00000
190 4.1891 -0.00000
191 4.2469 -0.00000
192 4.3019 -0.00000
193 4.3589 -0.00000
194 4.4561 -0.00000
195 4.5424 -0.00000
196 4.5711 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0128 2.00000
2 -20.8882 2.00000
3 -20.8789 2.00000
4 -20.4527 2.00000
5 -20.3844 2.00000
6 -20.3232 2.00000
7 -20.1885 2.00000
8 -20.1189 2.00000
9 -20.1164 2.00000
10 -20.0143 2.00000
11 -19.9601 2.00000
12 -19.9035 2.00000
13 -19.8921 2.00000
14 -19.7361 2.00000
15 -19.5925 2.00000
16 -16.3554 2.00000
17 -16.2465 2.00000
18 -15.7411 2.00000
19 -15.6046 2.00000
20 -12.9913 2.00000
21 -12.0962 2.00000
22 -10.6325 2.00000
23 -10.6094 2.00000
24 -10.4691 2.00000
25 -10.1412 2.00000
26 -10.1073 2.00000
27 -9.8855 2.00000
28 -9.7791 2.00000
29 -9.6828 2.00000
30 -9.6159 2.00000
31 -9.4611 2.00000
32 -9.3790 2.00000
33 -9.2901 2.00000
34 -9.1869 2.00000
35 -9.1438 2.00000
36 -9.0527 2.00000
37 -8.9456 2.00000
38 -8.9266 2.00000
39 -8.7177 2.00000
40 -8.5183 2.00000
41 -8.4427 2.00000
42 -8.3844 2.00000
43 -8.1749 2.00000
44 -8.1041 2.00000
45 -7.9942 2.00000
46 -7.8508 2.00000
47 -7.7953 2.00000
48 -7.5400 2.00000
49 -7.3749 2.00000
50 -7.3331 2.00000
51 -7.1860 2.00000
52 -7.0667 2.00000
53 -7.0030 2.00000
54 -6.8542 2.00000
55 -6.7317 2.00000
56 -6.6719 2.00000
57 -6.4571 2.00000
58 -6.3658 2.00000
59 -6.2617 2.00000
60 -6.1205 2.00000
61 -6.0804 2.00000
62 -5.9607 2.00000
63 -5.8103 2.00000
64 -5.7337 2.00000
65 -5.6403 2.00000
66 -5.5601 2.00000
67 -5.5428 2.00000
68 -5.4469 2.00000
69 -5.3518 2.00000
70 -5.2900 2.00000
71 -5.1758 2.00000
72 -5.1556 2.00000
73 -5.0747 2.00000
74 -4.9465 2.00000
75 -4.8595 2.00000
76 -4.7944 2.00000
77 -4.7109 2.00000
78 -4.6885 2.00000
79 -4.5587 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24744.04993-29744.75975 24823.38587 172.25273 156.18690 -101.64133
Hartree 28688.36737-25212.94371 28549.72226 69.20711 30.37063 -47.85491
E(xc) -1155.96646 -1153.41225 -1154.44754 0.34805 0.66963 -0.06939
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augment -207.12684 -212.95653 -207.39202 -1.40306 -1.62582 2.07172
Kinetic 3962.12547 3813.09662 3923.39064 -27.32302 -37.35918 12.88780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.2783014 -16.9523133 5.4435777 -0.8537636 -3.6982220 0.7600833
in kB 10.8765988 -12.9135466 4.1466845 -0.6503606 -2.8171472 0.5789989
external PRESSURE = 0.7032455 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.284E+02 -.143E+02 -.345E+02 -.284E-13 0.455E-12 -.135E-12 0.285E+02 0.144E+02 0.346E+02 0.916E-03 -.107E-01 -.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11714 11.78571 0.68783 0.008650 -0.036080 0.004178
0.02342 13.69912 4.77968 -0.075935 -0.099966 -0.035714
1.91692 11.76832 2.16658 -0.021605 0.017930 0.022301
1.90668 13.78883 3.41279 0.059430 -0.062785 0.038243
0.00000 6.00516 4.68704 -0.244846 -0.470378 1.012617
1.91578 6.00516 3.44091 -0.192342 -0.361202 -0.797002
0.00000 7.85188 0.68394 0.123511 -0.284111 -0.634381
1.91578 7.85188 2.02538 -0.165013 0.384896 -0.213549
0.00000 9.78944 4.73287 0.159280 -0.319076 0.029461
1.91578 9.78944 3.39507 0.066089 -0.312452 0.047477
0.04054 11.71946 6.04642 0.049219 0.088109 -0.042339
0.02133 13.82819 10.18605 -0.030826 0.314832 0.177725
1.93417 11.79087 7.46921 -0.025428 -0.035266 0.027669
1.88452 13.79652 8.81373 0.010223 0.171691 -0.201721
1.91578 6.00516 8.85954 -0.384625 0.941045 -0.080792
0.00000 7.85188 6.10257 -0.016431 0.317420 -0.271754
1.91578 7.85188 7.44401 0.085156 -0.021255 -0.456120
0.00000 9.78944 10.15150 0.444143 -0.357242 0.625056
1.91578 9.78944 8.81370 0.107993 0.095348 -0.326227
3.73553 11.71753 0.72579 0.039913 0.003009 -0.008003
3.87770 13.77578 4.67877 -0.070626 0.135356 0.070467
5.78200 11.71823 2.05163 -0.019060 0.048469 0.025181
5.80454 13.66196 3.36936 0.104463 -0.126032 0.080333
3.83155 6.00516 4.68704 -0.073336 -0.277136 1.105180
5.74733 6.00516 3.44091 0.179701 -0.356749 -0.727870
3.83155 7.85188 0.68394 -0.099782 0.221765 -0.046929
5.74733 7.85188 2.02538 0.067841 0.241716 -0.290869
3.83155 9.78944 4.73287 -0.167017 -0.362958 0.396221
5.74733 9.78944 3.39507 -0.087935 -0.053814 0.026856
3.78190 11.78626 5.98192 0.029275 0.016205 0.001801
3.72815 13.74217 10.24372 -0.009252 0.246793 0.270751
5.72084 11.66911 7.24412 -0.063638 -0.035334 0.024106
5.70833 13.28638 9.02405 0.031377 0.077129 -0.041842
3.83155 6.00516 10.10567 -0.265848 -0.242701 1.009240
5.74733 6.00516 8.85954 0.481681 -0.292428 -0.174317
5.74733 7.85188 7.44401 -0.101823 -0.342935 -0.336214
3.83155 9.78944 10.15150 -0.359230 -0.347792 0.375062
5.74733 9.78944 8.81370 -0.193352 0.461490 -0.644921
2.08151 16.86574 7.95217 0.088063 -0.320873 -0.338679
3.95557 16.86421 5.42833 -0.241951 -0.159794 0.043971
1.85165 15.22538 7.85113 -0.001216 -0.002228 0.149064
4.00762 15.24090 5.53076 0.027899 -0.079655 -0.069196
7.52259 15.01012 5.80378 -0.015525 0.030100 0.012355
1.72215 15.15252 2.49029 -0.018203 0.050578 -0.009567
0.05120 15.28316 0.15949 -0.053653 -0.224795 -0.023861
5.83265 15.01137 2.29475 0.006016 0.008667 -0.114785
3.70036 15.03016 0.51024 0.112735 -0.236029 -0.129773
5.78027 11.75040 9.80832 -0.001118 -0.117408 0.033238
-0.14374 4.54224 5.57966 0.219593 0.225234 -0.190698
1.82485 4.49239 2.67904 0.296086 -0.112807 0.220496
1.72082 4.42448 8.29835 -0.224182 0.145710 0.047773
3.86074 4.36246 5.19474 0.301664 0.499531 -0.015329
5.66451 4.45843 2.70192 0.167727 0.524331 0.080113
3.60810 4.54745 0.10215 -0.029910 -0.959774 -0.712797
5.85607 4.37329 8.42252 0.804103 0.252677 0.190451
2.39985 17.49744 6.22342 -0.041213 0.018969 0.049079
3.97561 21.21982 5.06272 0.005492 0.002179 0.001905
2.89427 21.28094 4.89076 -0.026034 0.008137 -0.001350
1.53741 17.20313 5.59377 0.080191 0.023494 0.053631
4.43032 22.19874 4.87075 0.004303 0.025934 -0.001825
2.43033 18.59896 6.26110 -0.007733 -0.022714 -0.028246
4.41183 20.47548 4.38687 0.008379 -0.006539 -0.016626
4.17081 20.92626 6.10114 0.002899 0.002266 0.020416
0.51485 15.05167 6.53588 0.030354 0.021425 0.024947
2.32680 15.25415 1.71377 0.025155 0.011763 -0.038471
7.20704 15.30339 1.00676 0.074750 0.010629 -0.110495
5.62773 15.86540 2.73268 -0.019157 0.084318 0.028440
4.50763 15.05852 1.09612 -0.114312 -0.010648 -0.090626
5.76497 11.78895 10.80821 -0.021652 0.012123 -0.000694
7.16855 3.83471 5.00444 0.043782 0.022813 0.115782
2.65423 4.01849 2.44984 -0.326249 0.467001 -0.202540
1.00541 4.01689 8.81465 -0.008655 -0.369303 0.029692
2.99279 3.94338 5.31862 -0.197596 -0.005709 0.175586
5.09883 3.85675 3.21433 -0.091596 -0.104940 0.085973
3.38523 3.82912 10.27545 0.331989 0.758289 0.871088
6.74006 4.03430 8.14443 -0.664397 0.313620 -0.343315
3.64401 17.31280 9.18051 0.094902 0.035252 0.092378
4.01394 17.45745 3.43474 0.016285 0.026621 -0.079203
0.43123 17.77454 8.72063 -0.169524 0.086732 0.087197
5.60610 17.70568 6.25921 0.151517 0.079311 0.065140
-----------------------------------------------------------------------------------
total drift: 0.032860 0.065948 0.036519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.6757966698 eV
energy without entropy= -424.6576312181 energy(sigma->0) = -424.66974152
d Force = 0.8466445E-01[ 0.571E-01, 0.112E+00] d Energy = 0.8490900E-01-0.245E-03
d Force =-0.2220814E+02[-0.217E+02,-0.227E+02] d Ewald =-0.2220612E+02-0.201E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4580496E+00 (-0.1432239E+02)
number of electron 304.9999994 magnetization
augmentation part -2.6188933 magnetization
free energy = -0.424217743685E+03 energy without entropy= -0.424207703510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4589781E+00 (-0.5062584E+00)
number of electron 304.9999993 magnetization
augmentation part -2.6328148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
0.8255
free energy = -0.424676721828E+03 energy without entropy= -0.424656282105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1502136E-01 (-0.8749842E-02)
number of electron 304.9999993 magnetization
augmentation part -2.6266961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
1.1462 1.4914
free energy = -0.424661700466E+03 energy without entropy= -0.424649853195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5231367E-02 (-0.1319594E-01)
number of electron 304.9999993 magnetization
augmentation part -2.6576488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.0432 0.9489 0.5865
free energy = -0.424666931833E+03 energy without entropy= -0.424644308894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.9050798E-03 (-0.2259296E-02)
number of electron 304.9999993 magnetization
augmentation part -2.6616578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.1849 0.7941 0.7082 0.7082
free energy = -0.424666026753E+03 energy without entropy= -0.424651860973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1385027E-02 (-0.7207458E-03)
number of electron 304.9999993 magnetization
augmentation part -2.6542645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
2.3384 0.9382 0.9382 0.8489 0.5491
free energy = -0.424664641726E+03 energy without entropy= -0.424648685382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1967394E-03 (-0.4621756E-03)
number of electron 304.9999993 magnetization
augmentation part -2.6481284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.3889 0.9827 0.9827 0.9707 0.9707 0.5360
free energy = -0.424664838465E+03 energy without entropy= -0.424649946435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1662738E-03 (-0.4257536E-04)
number of electron 304.9999993 magnetization
augmentation part -2.6469505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
2.5201 1.2881 1.2881 0.9735 0.9735 0.7177 0.5460
free energy = -0.424665004739E+03 energy without entropy= -0.424650517348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1996782E-03 (-0.2434226E-04)
number of electron 304.9999993 magnetization
augmentation part -2.6463127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.5725 1.5313 1.0052 1.0052 1.0714 0.5567 0.7619 0.7619
free energy = -0.424665204417E+03 energy without entropy= -0.424650309813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.7615707E-04 (-0.3868342E-05)
number of electron 304.9999993 magnetization
augmentation part -2.6465581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.5904 1.9454 1.1643 1.1643 0.9090 0.9090 0.9871 0.5563 0.7593
free energy = -0.424665280574E+03 energy without entropy= -0.424650501365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.9968856E-04 (-0.4269533E-05)
number of electron 304.9999993 magnetization
augmentation part -2.6468589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.6932 1.9947 1.0571 1.0571 1.0833 1.0833 0.5565 0.7647 0.8375 0.8375
free energy = -0.424665380263E+03 energy without entropy= -0.424650592980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4435937E-04 (-0.4282299E-06)
number of electron 304.9999993 magnetization
augmentation part -2.6468843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.8140 2.4149 1.3343 1.3343 1.0452 1.0452 0.9290 0.9290 0.5567 0.8455
0.7803
free energy = -0.424665424622E+03 energy without entropy= -0.424650647125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5836792E-04 (-0.6857734E-06)
number of electron 304.9999993 magnetization
augmentation part -2.6469019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
3.1151 2.4928 1.4000 1.4000 1.0756 1.0756 0.9076 0.9076 0.5567 0.8708
0.8708 0.7603
free energy = -0.424665482990E+03 energy without entropy= -0.424650695528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2582170E-04 (-0.8269860E-06)
number of electron 304.9999993 magnetization
augmentation part -2.6468345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
3.4225 2.5231 1.5962 1.0264 1.0264 1.1381 1.1381 1.1511 0.8987 0.8987
0.5567 0.8540 0.7618
free energy = -0.424665508811E+03 energy without entropy= -0.424650720430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 15) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1103673E-04 (-0.1312429E-06)
number of electron 304.9999993 magnetization
augmentation part -2.6468213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
3.6643 2.5684 1.6662 1.1512 1.1512 1.0606 1.0606 1.0873 1.0873 0.5567
0.8729 0.8729 0.9573 0.7636
free energy = -0.424665519848E+03 energy without entropy= -0.424650733043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 16) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1004256E-04 (-0.2021913E-06)
number of electron 304.9999993 magnetization
augmentation part -2.6468227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
3.8479 2.5702 1.6690 1.6690 1.0810 1.0810 1.0667 1.0667 0.9014 0.9014
1.0757 0.5567 0.9476 0.7496 0.7496
free energy = -0.424665529891E+03 energy without entropy= -0.424650741823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 17) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7518654E-05 (-0.3985856E-07)
number of electron 304.9999993 magnetization
augmentation part -2.6468227 magnetization
free energy = -0.424665537409E+03 energy without entropy= -0.424650747778E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6538 2 -88.7964 3 -88.4219 4 -88.7294 5 -88.8276
6 -88.8828 7 -88.4500 8 -88.4524 9 -88.5518 10 -88.5035
11 -88.4912 12 -88.8171 13 -88.7598 14 -89.1978 15 -89.2881
16 -88.5622 17 -88.7577 18 -88.6024 19 -88.6872 20 -88.6591
21 -89.0783 22 -88.7079 23 -89.0914 24 -89.4010 25 -88.9627
26 -88.4466 27 -88.5435 28 -88.5014 29 -88.6346 30 -88.5476
31 -89.0243 32 -88.5604 33 -88.8290 34 -88.8307 35 -89.2946
36 -88.7102 37 -88.5644 38 -88.7213 39 -90.4428 40 -90.4199
41 -76.3734 42 -76.1512 43 -75.6347 44 -75.3890 45 -75.4333
46 -76.5884 47 -75.8545 48 -76.4442 49 -75.8009 50 -75.7307
51 -76.4716 52 -76.2021 53 -75.8025 54 -75.8441 55 -76.0909
56 -53.9861 57 -53.1601 58 -36.7310 59 -37.7483 60 -36.7247
61 -37.8124 62 -36.6642 63 -36.7113 64 -39.5790 65 -39.0205
66 -39.2092 67 -40.4463 68 -39.4558 69 -40.3160 70 -40.0436
71 -39.3630 72 -40.4795 73 -40.1126 74 -40.2781 75 -39.7344
76 -39.8970 77 -95.9832 78 -96.1895 79 -95.9331 80 -95.9349
E-fermi : 0.6759 XC(G=0): -5.7315 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.6957 2.00000
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150 -0.0326 2.00001
151 0.3155 2.02871
152 0.5233 1.96011
153 0.7625 0.33761
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155 1.1730 -0.00247
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157 1.7219 -0.00000
158 1.8774 -0.00000
159 1.9500 -0.00000
160 2.0034 -0.00000
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162 2.1477 -0.00000
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175 3.2860 -0.00000
176 3.3393 -0.00000
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178 3.5399 -0.00000
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183 3.7963 -0.00000
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196 4.5873 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9980 2.00000
2 -20.8773 2.00000
3 -20.6936 2.00000
4 -20.3530 2.00000
5 -20.3299 2.00000
6 -20.1598 2.00000
7 -20.1318 2.00000
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10 -20.0153 2.00000
11 -19.9769 2.00000
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18 -15.7448 2.00000
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20 -12.9678 2.00000
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22 -10.6192 2.00000
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31 -9.4162 2.00000
32 -9.3477 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24760.36747-29829.66269 24933.49975 178.73673 150.06402 -136.26311
Hartree 28729.57039-25286.86769 28629.93057 69.55537 29.63210 -58.11921
E(xc) -1155.66538 -1152.95618 -1153.95921 0.37688 0.65198 -0.21664
Local -57649.41005 51087.93373-57665.22705 -221.74123 -148.71547 174.89433
n-local 1439.41155 1436.49039 1422.09761 2.27926 1.88008 -2.81860
augment -206.86135 -213.15407 -207.83398 -1.48454 -1.56936 2.62185
Kinetic 3965.09772 3810.23779 3917.00192 -28.59935 -36.15239 21.94185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.8708508 -18.6182337 4.8700973 -0.8768855 -4.2090372 2.0404770
in kB 9.0427060 -14.1825734 3.7098317 -0.6679739 -3.2062643 1.5543480
external PRESSURE = -0.4766786 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.300E+02 -.574E+02 -.464E+02 0.351E+02 0.579E+02 0.524E+02 -.510E+01 -.494E+00 -.592E+01 0.272E-04 -.408E-04 0.274E-04
-.305E+02 -.855E+02 0.504E+02 0.351E+02 0.865E+02 -.566E+02 -.457E+01 -.980E+00 0.614E+01 0.213E-04 -.173E-04 -.317E-04
0.309E+02 -.857E+02 -.542E+02 -.347E+02 0.861E+02 0.608E+02 0.391E+01 -.359E+00 -.672E+01 -.105E-04 -.221E-04 0.998E-05
0.193E+01 -.152E+03 -.254E+02 -.359E+01 0.160E+03 0.288E+02 0.163E+01 -.707E+01 -.337E+01 -.133E-04 0.252E-04 0.123E-04
-.497E+02 -.740E+02 -.280E+02 0.556E+02 0.743E+02 0.324E+02 -.595E+01 -.392E+00 -.440E+01 0.310E-04 -.188E-04 0.165E-04
0.280E+01 0.530E+00 -.705E+02 -.312E+01 -.335E+00 0.772E+02 0.292E+00 -.183E+00 -.675E+01 -.597E-05 0.981E-05 0.346E-04
0.211E+02 0.166E+03 0.374E+02 -.235E+02 -.173E+03 -.417E+02 0.242E+01 0.654E+01 0.422E+01 0.337E-05 -.111E-03 -.177E-03
-.511E+02 0.134E+03 0.279E+02 0.552E+02 -.136E+03 -.299E+02 -.564E+01 0.317E+01 0.242E+01 -.195E-04 -.305E-03 0.467E-04
0.533E+02 0.130E+03 -.510E+02 -.575E+02 -.134E+03 0.544E+02 0.505E+01 0.320E+01 -.424E+01 0.184E-04 -.477E-04 0.101E-03
0.662E+02 0.134E+03 -.216E+02 -.726E+02 -.137E+03 0.231E+02 0.687E+01 0.358E+01 -.150E+01 0.134E-04 -.114E-03 -.182E-03
0.364E+02 0.159E+03 -.301E+02 -.415E+02 -.165E+03 0.351E+02 0.465E+01 0.589E+01 -.445E+01 -.587E-04 -.323E-03 -.298E-04
0.112E+02 0.163E+03 0.395E+02 -.119E+02 -.168E+03 -.427E+02 0.106E+01 0.581E+01 0.409E+01 -.381E-04 -.425E-03 -.390E-04
-.614E+02 0.117E+03 0.212E+02 0.670E+02 -.118E+03 -.244E+02 -.654E+01 0.197E+01 0.306E+01 -.342E-04 -.129E-04 0.129E-03
-.119E+03 -.719E+03 -.144E+03 0.121E+03 0.720E+03 0.146E+03 -.207E+01 -.566E+00 -.173E+01 -.409E-04 -.935E-04 0.192E-03
-.987E-01 -.749E+03 0.174E+03 -.311E+00 0.750E+03 -.177E+03 0.430E+00 -.115E+01 0.257E+01 0.456E-05 -.327E-04 -.170E-03
0.124E+03 -.761E+03 -.115E+03 -.126E+03 0.762E+03 0.116E+03 0.214E+01 -.108E+01 -.106E+01 0.475E-04 -.918E-04 0.287E-03
-.131E+03 -.721E+03 -.433E+02 0.133E+03 0.722E+03 0.447E+02 -.222E+01 -.962E+00 -.125E+01 -.580E-04 -.264E-03 -.679E-04
-----------------------------------------------------------------------------------------------
-.336E+02 -.947E+01 -.347E+02 0.000E+00 0.296E-11 0.199E-12 0.336E+02 0.955E+01 0.347E+02 0.153E-03 -.892E-02 -.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11814 11.78595 0.68798 0.004958 -0.039918 -0.002724
0.02428 13.70166 4.77815 -0.117725 -0.147236 -0.019198
1.91789 11.76941 2.16680 -0.033375 0.017554 0.044164
1.90624 13.79090 3.41306 0.095880 -0.084483 0.031753
0.00000 6.00516 4.68704 -0.276879 -0.669868 1.047195
1.91578 6.00516 3.44091 -0.176293 -0.373207 -0.868124
0.00000 7.85188 0.68394 0.127969 -0.296195 -0.630898
1.91578 7.85188 2.02538 -0.172287 0.417257 -0.181084
0.00000 9.78944 4.73287 0.153954 -0.319021 0.027460
1.91578 9.78944 3.39507 0.070924 -0.306261 0.030437
0.03795 11.71819 6.04754 0.081835 0.124016 -0.075051
0.02227 13.82959 10.18718 -0.050614 0.319061 0.168063
1.93223 11.79143 7.46948 -0.036139 -0.052005 0.045744
1.88276 13.79478 8.81422 0.019717 0.205887 -0.257318
1.91578 6.00516 8.85954 -0.351866 1.055945 -0.212440
0.00000 7.85188 6.10257 -0.009377 0.316487 -0.271434
1.91578 7.85188 7.44401 0.101140 0.012679 -0.411106
0.00000 9.78944 10.15150 0.446916 -0.361635 0.635758
1.91578 9.78944 8.81370 0.102768 0.098826 -0.353908
3.73468 11.71517 0.72598 0.062615 0.017803 -0.020412
3.87930 13.77492 4.67880 -0.112739 0.137286 0.074066
5.78465 11.71674 2.05020 -0.030262 0.070808 0.044902
5.80253 13.66313 3.36816 0.148611 -0.184918 0.103267
3.83155 6.00516 4.68704 -0.075000 -0.350300 1.166599
5.74733 6.00516 3.44091 0.104232 -0.567667 -0.795854
3.83155 7.85188 0.68394 -0.097595 0.249839 -0.073339
5.74733 7.85188 2.02538 0.073749 0.240315 -0.287493
3.83155 9.78944 4.73287 -0.169205 -0.379604 0.380120
5.74733 9.78944 3.39507 -0.089989 -0.059513 0.026870
3.77884 11.78370 5.98377 0.052116 0.045663 -0.003417
3.72674 13.73793 10.23993 0.002043 0.277582 0.321738
5.72050 11.67124 7.24366 -0.097147 -0.057039 0.038081
5.70890 13.28707 9.02234 0.037903 0.112111 -0.035115
3.83155 6.00516 10.10567 -0.262365 -0.004480 0.912491
5.74733 6.00516 8.85954 0.411555 -0.766999 -0.207581
5.74733 7.85188 7.44401 -0.125560 -0.345104 -0.348383
3.83155 9.78944 10.15150 -0.356025 -0.341622 0.375996
5.74733 9.78944 8.81370 -0.177727 0.466423 -0.637578
2.08184 16.86526 7.95325 0.113457 -0.389857 -0.415515
3.95732 16.86673 5.42605 -0.289613 -0.243768 0.060894
1.85472 15.22324 7.84704 -0.008514 0.004443 0.189271
4.00996 15.24145 5.52777 0.034162 -0.027387 -0.066430
7.52276 15.01219 5.80217 -0.006031 0.034371 0.028597
1.72407 15.15375 2.48988 -0.025498 0.062426 -0.011736
0.05462 15.28565 0.15817 -0.063926 -0.219413 0.002427
5.83312 15.01015 2.29516 0.003082 0.042916 -0.155055
3.70001 15.02732 0.50878 0.106630 -0.265478 -0.167090
5.79729 11.75588 9.81008 -0.019312 -0.170391 0.033466
-0.14352 4.55312 5.60665 0.252416 0.303228 -0.096001
1.81583 4.51160 2.64747 1.519586 -0.837517 -0.273205
1.72325 4.45188 8.22605 -1.182290 -0.431986 0.921824
3.87206 4.38419 5.25504 -0.299006 0.295727 0.056720
5.63351 4.46282 2.67955 0.615188 1.160412 -0.280104
3.58562 4.59532 0.15294 -0.008837 -1.647244 -0.625990
5.83750 4.34047 8.42769 1.273388 0.795965 0.022109
2.40046 17.49632 6.22272 -0.075226 0.024158 0.048758
3.97522 21.22231 5.06308 0.002502 -0.000091 -0.001056
2.89398 21.28251 4.89161 -0.032888 0.009715 -0.002085
1.53602 17.20193 5.59309 0.119858 0.037698 0.079787
4.42927 22.20128 4.87134 0.007352 0.033919 -0.002924
2.43053 18.59811 6.26312 -0.011753 -0.030034 -0.038079
4.41135 20.47859 4.38701 0.013162 -0.013482 -0.023797
4.17093 20.92819 6.10085 0.004925 0.000189 0.032123
0.51387 15.05168 6.53587 0.027165 0.024378 0.016586
2.32742 15.25299 1.71210 0.029707 0.012156 -0.040795
7.20820 15.30391 1.00446 0.085829 0.019633 -0.117465
5.62878 15.86555 2.73015 -0.021809 0.087400 0.033446
4.50827 15.05512 1.09240 -0.107836 -0.009091 -0.081431
5.75665 11.79547 10.80906 -0.020483 0.010877 -0.000431
7.22908 3.78650 5.07862 0.017876 0.114438 -0.010324
2.66978 4.06381 2.30861 -1.561544 1.188004 0.352061
1.02710 4.03774 8.81821 0.856635 0.056289 -0.775885
2.99921 3.96011 5.43265 0.406326 0.327201 0.034253
5.11829 3.83423 3.18466 -0.473461 -0.535022 0.517788
3.43712 3.79550 10.39132 0.326913 1.184989 0.904639
6.72145 4.10090 8.02934 -1.003385 0.225984 -0.130201
3.64394 17.31153 9.17976 0.114747 0.044293 0.113403
4.01399 17.45984 3.43429 0.019688 0.034933 -0.101180
0.43158 17.76992 8.71922 -0.206048 0.109811 0.108209
5.60456 17.70722 6.25887 0.186152 0.096747 0.078170
-----------------------------------------------------------------------------------
total drift: 0.034196 0.075200 0.031293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.6655374094 eV
energy without entropy= -424.6507477781 energy(sigma->0) = -424.66060753
d Force =-0.1785688E-01[-0.150E+00, 0.114E+00] d Energy =-0.1025926E-01-0.760E-02
d Force =-0.4159646E+02[-0.398E+02,-0.434E+02] d Ewald =-0.4152847E+02-0.680E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.9171060E-01 (-0.4669621E+01)
number of electron 304.9999950 magnetization
augmentation part -2.6337760 magnetization
free energy = -0.424573819287E+03 energy without entropy= -0.424554891484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1305774E+00 (-0.1405247E+00)
number of electron 304.9999951 magnetization
augmentation part -2.6238227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
free energy = -0.424704396704E+03 energy without entropy= -0.424689187543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3058442E-02 (-0.2544387E-02)
number of electron 304.9999951 magnetization
augmentation part -2.6318417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
1.1034 1.5827
free energy = -0.424701338262E+03 energy without entropy= -0.424684075372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8257121E-03 (-0.1330557E-02)
number of electron 304.9999951 magnetization
augmentation part -2.6315122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.1424 0.9488 0.8512
free energy = -0.424702163974E+03 energy without entropy= -0.424687438886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7699136E-03 (-0.4696189E-03)
number of electron 304.9999951 magnetization
augmentation part -2.6308151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.3406 0.8937 0.8937 0.7739
free energy = -0.424702933888E+03 energy without entropy= -0.424684975817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4757201E-04 (-0.1092017E-03)
number of electron 304.9999951 magnetization
augmentation part -2.6319795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.4153 1.0422 1.0422 0.8079 0.5404
free energy = -0.424702981460E+03 energy without entropy= -0.424686765735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.9014747E-04 (-0.5653634E-04)
number of electron 304.9999951 magnetization
augmentation part -2.6329185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
2.4552 1.1753 1.1753 0.8944 0.8944 0.5454
free energy = -0.424703071607E+03 energy without entropy= -0.424686302501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.7199799E-04 (-0.6573656E-05)
number of electron 304.9999951 magnetization
augmentation part -2.6325146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
2.5566 1.4714 1.3104 0.9650 0.9650 0.8510 0.5379
free energy = -0.424703143605E+03 energy without entropy= -0.424686291661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8677430E-04 (-0.9091837E-05)
number of electron 304.9999951 magnetization
augmentation part -2.6321474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.6093 1.7532 0.8320 0.8320 1.0751 1.0751 0.9467 0.5518
free energy = -0.424703230380E+03 energy without entropy= -0.424686528604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.3228049E-04 (-0.1035327E-05)
number of electron 304.9999951 magnetization
augmentation part -2.6321815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
2.6790 2.1273 0.9775 0.9775 1.0894 1.0894 0.8815 0.8815 0.5516
free energy = -0.424703262660E+03 energy without entropy= -0.424686468948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) :-0.3303964E-04 (-0.1347211E-05)
number of electron 304.9999951 magnetization
augmentation part -2.6321994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.6826 2.0220 1.1171 1.1171 0.8840 0.8840 0.9888 0.9888 0.5518 0.8057
free energy = -0.424703295700E+03 energy without entropy= -0.424686512575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1413067E-04 (-0.4550058E-06)
number of electron 304.9999951 magnetization
augmentation part -2.6322707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
2.7561 2.3483 1.4333 1.4333 0.9283 0.9283 0.9393 0.9393 0.9312 0.5517
0.7626
free energy = -0.424703309830E+03 energy without entropy= -0.424686525315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2262675E-04 (-0.2789266E-06)
number of electron 304.9999951 magnetization
augmentation part -2.6323084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
3.2495 2.5324 1.5065 1.5065 1.0245 1.0245 0.9043 0.9043 0.5518 0.9378
0.8199 0.8199
free energy = -0.424703332457E+03 energy without entropy= -0.424686550097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1139565E-04 (-0.2000720E-06)
number of electron 304.9999951 magnetization
augmentation part -2.6323050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
3.3977 2.5865 1.7812 1.0410 1.0410 0.9322 0.9322 1.1490 1.0011 1.0011
0.8486 0.5517 0.7035
free energy = -0.424703343853E+03 energy without entropy= -0.424686562833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4622279E-05 (-0.1169006E-06)
number of electron 304.9999951 magnetization
augmentation part -2.6323050 magnetization
free energy = -0.424703348475E+03 energy without entropy= -0.424686571162E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6607 2 -88.8036 3 -88.4304 4 -88.7379 5 -88.8106
6 -88.8931 7 -88.4633 8 -88.4643 9 -88.5570 10 -88.5136
11 -88.4974 12 -88.8240 13 -88.7702 14 -89.2079 15 -89.3170
16 -88.5615 17 -88.7784 18 -88.6126 19 -88.7011 20 -88.6661
21 -89.0869 22 -88.7156 23 -89.1005 24 -89.3927 25 -88.9548
26 -88.4570 27 -88.5484 28 -88.5040 29 -88.6418 30 -88.5533
31 -89.0312 32 -88.5661 33 -88.8366 34 -88.8266 35 -89.3024
36 -88.7111 37 -88.5737 38 -88.7283 39 -90.4498 40 -90.4258
41 -76.3886 42 -76.1641 43 -75.6416 44 -75.3960 45 -75.4370
46 -76.5909 47 -75.8635 48 -76.4545 49 -75.7944 50 -75.7679
51 -76.5063 52 -76.2247 53 -75.8161 54 -75.7767 55 -76.1538
56 -53.9937 57 -53.1577 58 -36.7269 59 -37.7639 60 -36.7195
61 -37.8215 62 -36.6601 63 -36.7068 64 -39.5896 65 -39.0275
66 -39.2131 67 -40.4461 68 -39.4597 69 -40.3242 70 -40.0327
71 -39.6429 72 -40.7107 73 -40.2374 74 -40.1793 75 -39.7238
76 -40.1065 77 -95.9838 78 -96.1907 79 -95.9296 80 -95.9337
E-fermi : 0.6614 XC(G=0): -5.7224 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0065 2.00000
2 -20.8813 2.00000
3 -20.8089 2.00000
4 -20.4040 2.00000
5 -20.3730 2.00000
6 -20.2459 2.00000
7 -20.1702 2.00000
8 -20.1089 2.00000
9 -20.0983 2.00000
10 -20.0072 2.00000
11 -19.9773 2.00000
12 -19.8978 2.00000
13 -19.8373 2.00000
14 -19.7469 2.00000
15 -19.5831 2.00000
16 -16.3787 2.00000
17 -16.2343 2.00000
18 -15.7018 2.00000
19 -15.6358 2.00000
20 -12.9798 2.00000
21 -12.0998 2.00000
22 -11.0290 2.00000
23 -10.6660 2.00000
24 -10.4863 2.00000
25 -10.1663 2.00000
26 -10.0500 2.00000
27 -9.7771 2.00000
28 -9.6556 2.00000
29 -9.5989 2.00000
30 -9.4250 2.00000
31 -9.3230 2.00000
32 -9.2025 2.00000
33 -9.1327 2.00000
34 -9.0784 2.00000
35 -9.0249 2.00000
36 -8.9633 2.00000
37 -8.8641 2.00000
38 -8.7161 2.00000
39 -8.5786 2.00000
40 -8.4753 2.00000
41 -8.3282 2.00000
42 -8.2989 2.00000
43 -8.2689 2.00000
44 -8.1786 2.00000
45 -8.0841 2.00000
46 -7.9724 2.00000
47 -7.6665 2.00000
48 -7.5210 2.00000
49 -7.4370 2.00000
50 -7.2822 2.00000
51 -7.2003 2.00000
52 -7.1759 2.00000
53 -7.0791 2.00000
54 -6.8747 2.00000
55 -6.6835 2.00000
56 -6.6329 2.00000
57 -6.5214 2.00000
58 -6.4411 2.00000
59 -6.3914 2.00000
60 -6.3545 2.00000
61 -6.2259 2.00000
62 -6.1433 2.00000
63 -6.0137 2.00000
64 -5.8663 2.00000
65 -5.7966 2.00000
66 -5.7499 2.00000
67 -5.6676 2.00000
68 -5.6245 2.00000
69 -5.5354 2.00000
70 -5.4563 2.00000
71 -5.4152 2.00000
72 -5.2756 2.00000
73 -5.1958 2.00000
74 -5.1167 2.00000
75 -5.0714 2.00000
76 -5.0270 2.00000
77 -4.8588 2.00000
78 -4.7165 2.00000
79 -4.6260 2.00000
80 -4.5741 2.00000
81 -4.5224 2.00000
82 -4.5081 2.00000
83 -4.4919 2.00000
84 -4.4307 2.00000
85 -4.3834 2.00000
86 -4.3465 2.00000
87 -4.3074 2.00000
88 -4.2660 2.00000
89 -4.1498 2.00000
90 -4.1138 2.00000
91 -4.0741 2.00000
92 -3.9698 2.00000
93 -3.9400 2.00000
94 -3.8756 2.00000
95 -3.8101 2.00000
96 -3.7628 2.00000
97 -3.7189 2.00000
98 -3.6852 2.00000
99 -3.6065 2.00000
100 -3.5435 2.00000
101 -3.5070 2.00000
102 -3.4896 2.00000
103 -3.4001 2.00000
104 -3.3846 2.00000
105 -3.3526 2.00000
106 -3.3219 2.00000
107 -3.2822 2.00000
108 -3.2623 2.00000
109 -3.1250 2.00000
110 -3.0878 2.00000
111 -3.0047 2.00000
112 -2.9643 2.00000
113 -2.9134 2.00000
114 -2.8936 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24751.27810-29781.16217 24870.96389 175.38334 154.48783 -117.50305
Hartree 28706.10004-25244.88285 28584.78964 69.41673 30.22173 -52.46330
E(xc) -1155.86792 -1153.24951 -1154.27322 0.36137 0.66619 -0.13580
Local -57612.51535 50996.77250-57559.96180 -218.87835 -152.41475 154.57455
n-local 1438.52221 1436.60162 1421.09185 2.25025 1.84384 -2.52315
augment -207.00600 -213.02982 -207.56417 -1.44460 -1.61654 2.32131
Kinetic 3963.44267 3812.00533 3920.91336 -27.94022 -37.05886 16.97266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3142382 -17.5844103 5.3200375 -0.8514723 -3.8705567 1.2432080
in kB 10.1422168 -13.3950510 4.0525769 -0.6486152 -2.9484244 0.9470226
external PRESSURE = 0.2665809 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.367E+02 0.156E+02 -.231E+02 0.375E+02 -.156E+02 0.234E+02 -.812E+00 -.146E-01 -.363E+00 -.578E-04 -.308E-04 -.849E-04
-.203E+01 -.544E+02 0.370E+02 0.286E+01 0.536E+02 -.383E+02 -.933E+00 0.737E+00 0.127E+01 -.120E-04 0.123E-03 0.250E-04
0.136E+01 0.196E+02 -.147E+02 -.154E+01 -.199E+02 0.142E+02 0.156E+00 0.269E+00 0.493E+00 -.727E-05 -.562E-05 -.180E-04
-.498E+00 -.549E+02 -.408E+02 0.236E+00 0.552E+02 0.423E+02 0.339E+00 -.457E+00 -.149E+01 -.129E-04 0.185E-03 -.406E-04
-.100E+02 0.192E+03 0.182E+02 0.931E+01 -.191E+03 -.208E+02 0.455E+00 -.205E+01 0.366E+01 0.183E-04 0.159E-03 0.235E-03
0.437E+01 0.186E+03 -.144E+02 -.466E+01 -.185E+03 0.161E+02 0.101E+00 -.151E+01 -.245E+01 0.151E-03 0.562E-03 0.293E-03
-.154E+01 0.224E+03 0.231E+02 0.171E+01 -.223E+03 -.224E+02 -.450E-01 -.144E+01 -.134E+01 0.270E-04 -.525E-04 -.379E-04
0.711E+01 0.176E+03 0.841E+01 -.745E+01 -.177E+03 -.815E+01 0.173E+00 0.718E+00 -.455E+00 0.363E-04 -.121E-03 0.296E-04
-.113E+01 0.104E+03 -.740E+01 0.144E+01 -.104E+03 0.687E+01 -.159E+00 -.316E+00 0.556E+00 0.107E-04 -.151E-03 0.252E-04
-.293E+01 0.106E+03 -.883E+01 0.335E+01 -.106E+03 0.949E+01 -.351E+00 -.467E+00 -.624E+00 -.538E-04 -.170E-03 -.144E-04
-.528E+01 0.224E+02 0.246E+01 0.439E+01 -.217E+02 -.305E+01 0.951E+00 -.555E+00 0.540E+00 -.819E-05 -.231E-04 0.225E-04
-.323E+01 -.960E+02 0.405E+02 0.300E+01 0.953E+02 -.415E+02 0.190E+00 0.953E+00 0.117E+01 -.388E-04 0.126E-04 -.242E-04
-.452E+01 0.195E+02 0.602E+01 0.455E+01 -.198E+02 -.680E+01 -.598E-01 0.290E+00 0.813E+00 -.177E-04 -.271E-04 0.164E-04
-.518E+01 -.551E+02 -.195E+02 0.419E+01 0.528E+02 0.250E+02 0.101E+01 0.256E+01 -.570E+01 -.525E-05 0.103E-03 -.671E-05
0.254E+02 0.192E+03 -.294E+02 -.227E+02 -.188E+03 0.316E+02 -.308E+01 -.215E+01 -.236E+01 -.396E-05 0.334E-03 0.235E-04
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-.274E+02 0.175E+03 0.168E+02 0.260E+02 -.176E+03 -.166E+02 0.146E+01 0.126E+01 -.655E+00 -.881E-05 -.202E-03 -.147E-04
-.271E+02 0.139E+03 -.187E+01 0.269E+02 -.140E+03 0.151E+01 0.701E+00 0.198E+00 0.997E+00 -.542E-04 -.732E-04 -.544E-04
-.235E+01 0.113E+03 0.177E+02 0.217E+01 -.114E+03 -.163E+02 0.289E+00 0.622E+00 -.176E+01 -.174E-04 -.145E-03 0.699E-05
0.329E+02 0.251E+02 -.241E+02 -.341E+02 -.248E+02 0.238E+02 0.118E+01 -.296E+00 0.247E+00 0.567E-04 -.775E-05 -.679E-04
0.342E+01 -.378E+02 0.140E+02 -.418E+01 0.352E+02 -.183E+02 0.668E+00 0.272E+01 0.438E+01 0.190E-04 0.255E-03 0.871E-04
-.802E+00 0.254E+02 -.359E+02 0.124E+01 -.254E+02 0.364E+02 -.457E+00 0.648E-01 -.477E+00 0.421E-05 0.103E-05 -.514E-04
-.886E+01 -.541E+02 -.425E+02 0.836E+01 0.519E+02 0.463E+02 0.619E+00 0.209E+01 -.364E+01 0.587E-05 0.151E-03 -.233E-04
0.236E+01 0.150E+03 -.351E+02 -.291E+01 -.152E+03 0.290E+02 0.477E+00 0.132E+01 0.718E+01 -.472E-04 0.237E-03 0.125E-03
-.121E+02 0.186E+03 -.222E+01 0.124E+02 -.184E+03 0.489E+01 -.193E+00 -.180E+01 -.342E+01 -.112E-03 0.780E-04 0.567E-04
0.117E+01 0.180E+03 0.158E+01 -.129E+01 -.181E+03 -.185E+01 0.196E-01 0.759E+00 0.212E+00 -.331E-04 -.129E-03 -.150E-04
-.731E+01 0.182E+03 0.720E+01 0.747E+01 -.182E+03 -.731E+01 -.956E-01 0.628E+00 -.180E+00 -.308E-04 -.100E-03 0.116E-04
0.101E+01 0.128E+03 -.274E+02 -.134E+01 -.127E+03 0.266E+02 0.164E+00 -.888E+00 0.122E+01 -.106E-04 -.170E-03 0.118E-04
0.335E+01 0.107E+03 -.122E+02 -.370E+01 -.107E+03 0.129E+02 0.262E+00 0.134E-01 -.732E+00 0.532E-04 -.145E-03 -.123E-04
0.560E+01 0.192E+02 0.232E+01 -.454E+01 -.197E+02 -.238E+01 -.102E+01 0.538E+00 0.677E-01 0.800E-05 0.329E-04 0.553E-04
0.718E+01 -.965E+02 0.569E+02 -.658E+01 0.942E+02 -.582E+02 -.607E+00 0.260E+01 0.161E+01 0.291E-04 0.166E-03 0.998E-04
0.483E+01 0.117E+02 0.442E+02 -.503E+01 -.122E+02 -.440E+02 0.120E+00 0.394E+00 -.119E+00 0.225E-04 -.379E-04 0.124E-03
0.693E+01 -.208E+03 0.830E+02 -.617E+01 0.208E+03 -.815E+02 -.730E+00 0.619E+00 -.156E+01 0.229E-04 -.233E-03 0.135E-03
-.172E+02 0.199E+03 0.284E+02 0.163E+02 -.198E+03 -.309E+02 0.600E+00 -.732E+00 0.341E+01 -.101E-03 -.604E-04 0.805E-04
-.283E+02 0.198E+03 -.297E+02 0.256E+02 -.195E+03 0.307E+02 0.313E+01 -.316E+01 -.125E+01 0.202E-04 0.431E-03 -.746E-04
0.275E+02 0.181E+03 0.190E+02 -.261E+02 -.182E+03 -.179E+02 -.148E+01 -.269E+00 -.145E+01 0.169E-04 -.178E-03 -.327E-05
0.264E+02 0.131E+03 0.311E+01 -.260E+02 -.132E+03 -.386E+01 -.778E+00 -.114E+00 0.113E+01 0.489E-04 -.868E-04 -.453E-04
0.288E+01 0.162E+03 0.428E+02 -.281E+01 -.164E+03 -.433E+02 -.258E+00 0.233E+01 -.183E+00 0.249E-04 0.170E-04 0.645E-04
0.395E+01 -.404E+03 -.360E+02 -.309E+01 0.404E+03 0.309E+02 -.760E+00 -.507E+00 0.482E+01 -.982E-05 0.849E-04 -.625E-04
-.111E+02 -.397E+03 0.223E+02 0.630E+01 0.396E+03 -.190E+02 0.457E+01 0.109E+01 -.330E+01 0.136E-04 -.845E-04 0.452E-04
0.102E+02 -.294E+03 0.941E+00 -.129E+02 0.286E+03 -.169E+02 0.269E+01 0.746E+01 0.161E+02 -.604E-04 0.246E-03 0.203E-04
-.336E+02 -.284E+03 -.490E+02 0.367E+02 0.275E+03 0.656E+02 -.305E+01 0.812E+01 -.166E+02 -.114E-04 0.212E-03 0.980E-04
0.664E+02 -.382E+03 0.751E+01 -.945E+02 0.405E+03 -.159E+02 0.281E+02 -.227E+02 0.844E+01 -.552E-04 0.239E-03 0.382E-04
0.645E+02 -.465E+03 -.106E+02 -.903E+02 0.488E+03 0.209E+02 0.258E+02 -.225E+02 -.103E+02 -.744E-04 0.228E-03 0.525E-05
-.130E+01 -.506E+03 0.173E+02 0.210E+02 0.533E+03 -.329E+02 -.197E+02 -.270E+02 0.157E+02 -.267E-04 0.155E-03 0.596E-04
-.451E+02 -.399E+03 0.351E+02 0.540E+02 0.388E+03 -.647E+02 -.893E+01 0.111E+02 0.294E+02 -.237E-05 0.240E-03 -.486E-04
0.200E+02 -.440E+03 0.226E+02 -.462E+02 0.461E+03 -.263E+02 0.264E+02 -.216E+02 0.353E+01 -.536E-04 0.249E-03 0.503E-04
-.331E+01 0.309E+02 0.425E+02 0.494E+01 -.487E+02 -.623E+02 -.164E+01 0.177E+02 0.198E+02 -.355E-03 -.227E-03 -.171E-03
-.171E+02 0.554E+03 -.747E+02 0.273E+02 -.549E+03 0.111E+03 -.992E+01 -.504E+01 -.366E+02 0.152E-04 0.132E-03 0.416E-03
0.777E+02 0.585E+03 0.693E+02 -.112E+03 -.594E+03 -.732E+02 0.347E+02 0.879E+01 0.393E+01 0.492E-03 0.148E-02 0.731E-03
-.183E+02 0.577E+03 0.310E+02 0.414E+02 -.588E+03 -.618E+02 -.238E+02 0.111E+02 0.312E+02 -.430E-03 -.280E-03 0.763E-03
-.310E+02 0.580E+03 -.725E+02 0.662E+02 -.590E+03 0.764E+02 -.351E+02 0.997E+01 -.387E+01 -.258E-03 0.447E-03 -.203E-03
-.617E+02 0.575E+03 0.118E+03 0.825E+02 -.576E+03 -.152E+03 -.204E+02 0.138E+01 0.338E+02 0.597E-03 0.164E-02 0.598E-03
-.549E+01 0.565E+03 -.510E+02 0.844E+01 -.563E+03 0.886E+02 -.296E+01 -.322E+01 -.382E+02 0.291E-03 0.220E-03 -.646E-03
0.259E+02 0.590E+03 -.242E+02 -.583E+02 -.606E+03 0.298E+02 0.333E+02 0.170E+02 -.544E+01 0.368E-03 0.926E-03 -.509E-03
0.384E+02 -.415E+03 0.289E+02 -.373E+02 0.414E+03 -.281E+02 -.116E+01 0.122E+01 -.786E+00 -.223E-04 0.108E-03 -.345E-05
-.556E+00 -.262E+03 0.139E+02 0.701E+00 0.262E+03 -.140E+02 -.140E+00 0.151E+00 0.965E-01 -.142E-05 -.390E-03 0.369E-03
0.525E+02 -.659E+02 0.123E+02 -.579E+02 0.662E+02 -.132E+02 0.541E+01 -.311E+00 0.875E+00 0.109E-04 -.113E-03 0.101E-03
0.460E+02 -.908E+02 0.395E+02 -.501E+02 0.895E+02 -.425E+02 0.419E+01 0.136E+01 0.305E+01 -.613E-05 0.230E-04 0.498E-05
-.220E+02 -.865E+02 0.115E+02 0.243E+02 0.915E+02 -.125E+02 -.229E+01 -.490E+01 0.966E+00 -.884E-05 -.156E-03 0.148E-03
0.906E+01 -.151E+03 0.224E+01 -.896E+01 0.157E+03 -.211E+01 -.108E+00 -.541E+01 -.160E+00 -.590E-05 -.609E-05 0.431E-05
-.222E+02 -.482E+02 0.390E+02 0.244E+02 0.444E+02 -.424E+02 -.221E+01 0.376E+01 0.342E+01 -.389E-05 -.933E-04 0.869E-04
-.100E+02 -.608E+02 -.489E+02 0.110E+02 0.593E+02 0.541E+02 -.101E+01 0.147E+01 -.521E+01 0.276E-06 -.601E-04 0.272E-04
-.301E+02 -.575E+02 -.464E+02 0.352E+02 0.580E+02 0.523E+02 -.511E+01 -.503E+00 -.592E+01 -.126E-04 0.361E-04 -.132E-04
-.305E+02 -.856E+02 0.503E+02 0.351E+02 0.866E+02 -.565E+02 -.458E+01 -.990E+00 0.614E+01 -.117E-04 0.198E-04 0.239E-04
0.308E+02 -.857E+02 -.542E+02 -.346E+02 0.861E+02 0.608E+02 0.390E+01 -.368E+00 -.673E+01 -.213E-04 0.205E-04 0.395E-04
0.193E+01 -.152E+03 -.255E+02 -.358E+01 0.159E+03 0.289E+02 0.164E+01 -.706E+01 -.339E+01 0.886E-05 -.192E-04 -.153E-04
-.496E+02 -.740E+02 -.281E+02 0.554E+02 0.744E+02 0.324E+02 -.594E+01 -.394E+00 -.441E+01 -.953E-04 0.252E-04 -.609E-04
0.177E+01 0.669E+00 -.705E+02 -.199E+01 -.478E+00 0.773E+02 0.196E+00 -.178E+00 -.675E+01 -.308E-05 -.226E-04 -.265E-03
0.235E+02 0.164E+03 0.389E+02 -.262E+02 -.170E+03 -.433E+02 0.271E+01 0.627E+01 0.446E+01 0.135E-04 0.198E-03 0.191E-03
-.544E+02 0.137E+03 0.263E+02 0.597E+02 -.140E+03 -.285E+02 -.620E+01 0.365E+01 0.222E+01 0.187E-03 0.230E-03 -.198E-04
0.564E+02 0.131E+03 -.495E+02 -.616E+02 -.135E+03 0.535E+02 0.558E+01 0.344E+01 -.429E+01 -.145E-03 0.247E-04 0.142E-04
0.676E+02 0.135E+03 -.204E+02 -.746E+02 -.138E+03 0.219E+02 0.714E+01 0.369E+01 -.130E+01 -.136E-04 0.140E-03 0.956E-04
0.376E+02 0.157E+03 -.290E+02 -.426E+02 -.162E+03 0.336E+02 0.472E+01 0.554E+01 -.433E+01 0.150E-03 0.450E-03 -.291E-05
0.142E+02 0.161E+03 0.421E+02 -.152E+02 -.166E+03 -.457E+02 0.139E+01 0.565E+01 0.448E+01 0.752E-04 0.508E-03 0.127E-03
-.632E+02 0.122E+03 0.173E+02 0.693E+02 -.124E+03 -.203E+02 -.682E+01 0.251E+01 0.267E+01 0.312E-03 -.109E-04 -.181E-03
-.119E+03 -.719E+03 -.144E+03 0.121E+03 0.719E+03 0.146E+03 -.208E+01 -.574E+00 -.174E+01 0.346E-04 0.143E-03 -.561E-04
-.931E-01 -.749E+03 0.174E+03 -.314E+00 0.750E+03 -.177E+03 0.426E+00 -.115E+01 0.258E+01 -.383E-05 -.143E-03 0.144E-03
0.124E+03 -.761E+03 -.115E+03 -.126E+03 0.762E+03 0.116E+03 0.216E+01 -.110E+01 -.108E+01 -.997E-04 0.350E-03 -.100E-03
-.130E+03 -.721E+03 -.432E+02 0.133E+03 0.722E+03 0.445E+02 -.224E+01 -.975E+00 -.126E+01 0.147E-03 0.650E-04 0.449E-04
-----------------------------------------------------------------------------------------------
-.307E+02 -.122E+02 -.344E+02 0.284E-13 0.114E-12 -.114E-12 0.308E+02 0.123E+02 0.344E+02 0.875E-03 0.775E-02 0.286E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11757 11.78582 0.68789 0.007090 -0.037709 0.001250
0.02379 13.70022 4.77902 -0.094004 -0.120451 -0.028523
1.91734 11.76879 2.16668 -0.026889 0.017178 0.031914
1.90649 13.78972 3.41291 0.076318 -0.073319 0.036115
0.00000 6.00516 4.68704 -0.260548 -0.557211 1.027152
1.91578 6.00516 3.44091 -0.185475 -0.363281 -0.825735
0.00000 7.85188 0.68394 0.125600 -0.289358 -0.632833
1.91578 7.85188 2.02538 -0.168382 0.398945 -0.199681
0.00000 9.78944 4.73287 0.156887 -0.319108 0.028551
1.91578 9.78944 3.39507 0.068223 -0.309791 0.040160
0.03942 11.71891 6.04690 0.063296 0.103269 -0.057089
0.02174 13.82880 10.18654 -0.040311 0.316432 0.172856
1.93333 11.79111 7.46932 -0.029312 -0.042238 0.035546
1.88376 13.79577 8.81394 0.015467 0.186560 -0.225829
1.91578 6.00516 8.85954 -0.368277 0.998167 -0.134681
0.00000 7.85188 6.10257 -0.013182 0.317176 -0.271792
1.91578 7.85188 7.44401 0.091668 -0.007361 -0.436808
0.00000 9.78944 10.15150 0.445346 -0.359170 0.629746
1.91578 9.78944 8.81370 0.105781 0.096815 -0.338271
3.73517 11.71651 0.72587 0.049683 0.007819 -0.013654
3.87840 13.77541 4.67878 -0.088715 0.135499 0.071742
5.78314 11.71759 2.05101 -0.023972 0.058350 0.033036
5.80367 13.66247 3.36884 0.122854 -0.150809 0.090306
3.83155 6.00516 4.68704 -0.073440 -0.304440 1.129055
5.74733 6.00516 3.44091 0.147170 -0.447542 -0.756463
3.83155 7.85188 0.68394 -0.098210 0.233159 -0.058274
5.74733 7.85188 2.02538 0.070394 0.241234 -0.289230
3.83155 9.78944 4.73287 -0.167908 -0.369964 0.389238
5.74733 9.78944 3.39507 -0.088734 -0.056263 0.026822
3.78058 11.78515 5.98272 0.039313 0.029751 -0.001395
3.72754 13.74034 10.24208 -0.004115 0.259456 0.295731
5.72069 11.67003 7.24392 -0.078227 -0.044884 0.031006
5.70857 13.28668 9.02331 0.034286 0.092435 -0.038880
3.83155 6.00516 10.10567 -0.266067 -0.136043 0.967060
5.74733 6.00516 8.85954 0.453405 -0.506217 -0.195667
5.74733 7.85188 7.44401 -0.111908 -0.343500 -0.341471
3.83155 9.78944 10.15150 -0.357764 -0.345139 0.375365
5.74733 9.78944 8.81370 -0.186579 0.463671 -0.642011
2.08165 16.86553 7.95264 0.099993 -0.350995 -0.370853
3.95632 16.86530 5.42735 -0.263431 -0.192341 0.054103
1.85298 15.22445 7.84936 -0.004529 0.000863 0.166210
4.00863 15.24114 5.52947 0.030487 -0.057075 -0.067893
7.52266 15.01101 5.80308 -0.011552 0.031852 0.019203
1.72298 15.15305 2.49011 -0.021543 0.055854 -0.010418
0.05268 15.28424 0.15892 -0.058167 -0.222489 -0.012445
5.83286 15.01085 2.29493 0.004752 0.023381 -0.132168
3.70021 15.02894 0.50961 0.109907 -0.248602 -0.145713
5.78763 11.75277 9.80908 -0.007657 -0.139716 0.031736
-0.14364 4.54694 5.59133 0.255623 0.296326 -0.119653
1.82095 4.50070 2.66539 0.833260 -0.446503 0.038152
1.72187 4.43633 8.26709 -0.666736 -0.119566 0.406788
3.86563 4.37186 5.22081 0.043964 0.410590 0.007956
5.65110 4.46033 2.69225 0.374034 0.796975 -0.080801
3.59838 4.56815 0.12411 -0.013066 -1.201698 -0.638451
5.84804 4.35910 8.42476 0.901901 0.516105 0.177836
2.40012 17.49696 6.22312 -0.055519 0.021424 0.049101
3.97544 21.22090 5.06288 0.004048 0.001656 0.000416
2.89414 21.28162 4.89113 -0.029034 0.008850 -0.001633
1.53681 17.20261 5.59347 0.097385 0.029677 0.064970
4.42987 22.19984 4.87101 0.005641 0.029447 -0.002251
2.43042 18.59859 6.26197 -0.009493 -0.025822 -0.032486
4.41162 20.47682 4.38693 0.010443 -0.009565 -0.019709
4.17086 20.92710 6.10101 0.003783 0.001391 0.025461
0.51443 15.05168 6.53587 0.028991 0.022737 0.021375
2.32706 15.25365 1.71305 0.027193 0.011963 -0.039553
7.20754 15.30362 1.00577 0.079561 0.014533 -0.113524
5.62818 15.86547 2.73158 -0.020327 0.085759 0.030674
4.50790 15.05705 1.09451 -0.111499 -0.009929 -0.086598
5.76137 11.79177 10.80858 -0.021273 0.011913 0.001863
7.19472 3.81386 5.03651 0.013066 0.025534 0.030968
2.66095 4.03809 2.38878 -0.867145 0.793213 0.003089
1.01479 4.02591 8.81619 0.389230 -0.178159 -0.305268
2.99557 3.95061 5.36792 0.060023 0.134869 0.123488
5.10724 3.84701 3.20150 -0.269252 -0.288881 0.276418
3.40766 3.81459 10.32554 0.322986 0.886910 0.848988
6.73201 4.06309 8.09467 -0.708411 0.254913 -0.303843
3.64398 17.31225 9.18019 0.102845 0.039336 0.101745
4.01396 17.45848 3.43455 0.017627 0.030184 -0.088661
0.43138 17.77255 8.72002 -0.184712 0.096240 0.096647
5.60543 17.70634 6.25906 0.165836 0.086725 0.070369
-----------------------------------------------------------------------------------
total drift: 0.033720 0.066668 0.033663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.7033484751 eV
energy without entropy= -424.6865711620 energy(sigma->0) = -424.69775604
d Force = 0.3951769E-01[-0.602E-02, 0.851E-01] d Energy = 0.3781107E-01 0.171E-02
d Force = 0.2313966E+02[ 0.237E+02, 0.226E+02] d Ewald = 0.2312471E+02 0.150E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.5255353E-01 (-0.3859766E+00)
number of electron 304.9999937 magnetization
augmentation part -2.6264688 magnetization
free energy = -0.424755897378E+03 energy without entropy= -0.424741114459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1164922E-01 (-0.1251408E-01)
number of electron 304.9999937 magnetization
augmentation part -2.6223430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
0.8693
free energy = -0.424767546594E+03 energy without entropy= -0.424750937062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4475912E-03 (-0.2865931E-03)
number of electron 304.9999937 magnetization
augmentation part -2.6240614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1318 1.4237
free energy = -0.424767099003E+03 energy without entropy= -0.424751688470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1929458E-03 (-0.2383574E-03)
number of electron 304.9999937 magnetization
augmentation part -2.6267051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
1.8041 0.9557 0.7870
free energy = -0.424767291948E+03 energy without entropy= -0.424750256009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1428474E-04 (-0.5107272E-04)
number of electron 304.9999937 magnetization
augmentation part -2.6261853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.2561 0.9939 0.9939 0.6324
free energy = -0.424767277664E+03 energy without entropy= -0.424751782982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1862196E-04 (-0.2351633E-04)
number of electron 304.9999937 magnetization
augmentation part -2.6257759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.4397 1.0378 1.0378 0.7969 0.5310
free energy = -0.424767296286E+03 energy without entropy= -0.424751209424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1239011E-04 (-0.6539556E-05)
number of electron 304.9999937 magnetization
augmentation part -2.6255929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
2.4597 1.0378 1.0378 0.9575 0.9575 0.5392
free energy = -0.424767308676E+03 energy without entropy= -0.424751366194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5650320E-05 (-0.9101044E-06)
number of electron 304.9999937 magnetization
augmentation part -2.6255929 magnetization
free energy = -0.424767314326E+03 energy without entropy= -0.424751441844E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6564 2 -88.8034 3 -88.4270 4 -88.7376 5 -88.8143
6 -88.8937 7 -88.4567 8 -88.4611 9 -88.5544 10 -88.5094
11 -88.4953 12 -88.8182 13 -88.7665 14 -89.2045 15 -89.3101
16 -88.5611 17 -88.7717 18 -88.6081 19 -88.6969 20 -88.6628
21 -89.0868 22 -88.7115 23 -89.0988 24 -89.3943 25 -88.9509
26 -88.4567 27 -88.5443 28 -88.5009 29 -88.6372 30 -88.5503
31 -89.0258 32 -88.5633 33 -88.8311 34 -88.8355 35 -89.3024
36 -88.7091 37 -88.5717 38 -88.7256 39 -90.4555 40 -90.4339
41 -76.4054 42 -76.1767 43 -75.6404 44 -75.3951 45 -75.4482
46 -76.5844 47 -75.8754 48 -76.4487 49 -75.8051 50 -75.7558
51 -76.4913 52 -76.2298 53 -75.8228 54 -75.7835 55 -76.1474
56 -54.0030 57 -53.1593 58 -36.7268 59 -37.7787 60 -36.7199
61 -37.8336 62 -36.6602 63 -36.7069 64 -39.5895 65 -39.0265
66 -39.2325 67 -40.4311 68 -39.4792 69 -40.3211 70 -40.0348
71 -39.6814 72 -40.7131 73 -40.2025 74 -40.1221 75 -39.8879
76 -40.1448 77 -95.9789 78 -96.1909 79 -95.9181 80 -95.9261
E-fermi : 0.6682 XC(G=0): -5.7236 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8708 2.00000
3 -20.8066 2.00000
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148 -0.2579 2.00000
149 -0.1757 2.00000
150 -0.0370 2.00001
151 0.3147 2.03145
152 0.5174 1.95456
153 0.7549 0.33699
154 1.0260 -0.02971
155 1.1766 -0.00191
156 1.5266 -0.00000
157 1.7176 -0.00000
158 1.8733 -0.00000
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160 1.9985 -0.00000
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162 2.1401 -0.00000
163 2.1592 -0.00000
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168 2.6864 -0.00000
169 2.7015 -0.00000
170 2.7938 -0.00000
171 2.8388 -0.00000
172 2.9519 -0.00000
173 3.1318 -0.00000
174 3.2223 -0.00000
175 3.2877 -0.00000
176 3.3393 -0.00000
177 3.4548 -0.00000
178 3.5366 -0.00000
179 3.6231 -0.00000
180 3.6545 -0.00000
181 3.6982 -0.00000
182 3.7827 -0.00000
183 3.7936 -0.00000
184 3.9200 -0.00000
185 3.9658 -0.00000
186 4.0010 -0.00000
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196 4.5878 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9981 2.00000
2 -20.8670 2.00000
3 -20.8045 2.00000
4 -20.3915 2.00000
5 -20.3890 2.00000
6 -20.2702 2.00000
7 -20.1915 2.00000
8 -20.1295 2.00000
9 -20.1035 2.00000
10 -20.0499 2.00000
11 -19.9956 2.00000
12 -19.8958 2.00000
13 -19.8504 2.00000
14 -19.7524 2.00000
15 -19.5919 2.00000
16 -16.3489 2.00000
17 -16.2348 2.00000
18 -15.7331 2.00000
19 -15.5942 2.00000
20 -12.9964 2.00000
21 -12.0996 2.00000
22 -10.6201 2.00000
23 -10.6009 2.00000
24 -10.4616 2.00000
25 -10.1373 2.00000
26 -10.1035 2.00000
27 -9.8817 2.00000
28 -9.7660 2.00000
29 -9.6687 2.00000
30 -9.6077 2.00000
31 -9.4404 2.00000
32 -9.3657 2.00000
33 -9.2737 2.00000
34 -9.1560 2.00000
35 -9.1248 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24755.98451-29794.75388 24892.59440 175.78307 155.66807 -123.77954
Hartree 28716.59943-25259.46402 28601.61865 69.54851 30.15469 -53.89505
E(xc) -1155.95895 -1153.32196 -1154.33246 0.36704 0.65927 -0.16713
Local -57628.95511 51025.80241-57597.41905 -219.42315 -153.11813 160.63239
n-local 1438.00630 1436.37582 1420.88783 2.28648 1.84168 -2.51517
augment -206.87493 -213.02414 -207.57604 -1.45181 -1.62551 2.42065
Kinetic 3965.14756 3811.79667 3920.41164 -28.19226 -36.92725 18.65740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3093041 -17.2286043 5.5454615 -1.0821160 -3.3471879 1.3535559
in kB 10.1384581 -13.1240133 4.2242952 -0.8243096 -2.5497445 1.0310809
external PRESSURE = 0.4129133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.905E+01 -.151E+03 0.223E+01 -.895E+01 0.157E+03 -.210E+01 -.109E+00 -.541E+01 -.159E+00 -.420E-04 0.599E-04 -.254E-03
-.222E+02 -.482E+02 0.390E+02 0.244E+02 0.444E+02 -.424E+02 -.221E+01 0.376E+01 0.342E+01 -.474E-04 0.233E-03 -.984E-04
-.100E+02 -.608E+02 -.489E+02 0.110E+02 0.593E+02 0.541E+02 -.101E+01 0.147E+01 -.521E+01 -.740E-04 0.357E-03 -.187E-03
-.300E+02 -.575E+02 -.464E+02 0.352E+02 0.580E+02 0.523E+02 -.511E+01 -.500E+00 -.592E+01 -.164E-04 -.486E-04 -.208E-03
-.305E+02 -.856E+02 0.503E+02 0.351E+02 0.865E+02 -.565E+02 -.457E+01 -.984E+00 0.613E+01 -.429E-04 -.127E-04 0.965E-04
0.308E+02 -.858E+02 -.544E+02 -.347E+02 0.862E+02 0.610E+02 0.392E+01 -.378E+00 -.675E+01 0.236E-04 -.139E-03 -.123E-04
0.190E+01 -.152E+03 -.255E+02 -.354E+01 0.159E+03 0.289E+02 0.163E+01 -.704E+01 -.338E+01 0.408E-05 -.127E-03 -.130E-03
-.497E+02 -.741E+02 -.282E+02 0.555E+02 0.745E+02 0.326E+02 -.596E+01 -.406E+00 -.443E+01 -.780E-04 -.137E-03 -.106E-03
0.209E+01 0.553E+00 -.705E+02 -.233E+01 -.353E+00 0.773E+02 0.226E+00 -.188E+00 -.675E+01 0.524E-05 0.110E-04 -.121E-03
0.229E+02 0.164E+03 0.383E+02 -.255E+02 -.171E+03 -.426E+02 0.262E+01 0.634E+01 0.436E+01 -.428E-03 -.766E-03 -.347E-03
-.547E+02 0.137E+03 0.276E+02 0.603E+02 -.140E+03 -.301E+02 -.632E+01 0.365E+01 0.243E+01 -.496E-03 0.302E-03 0.232E-03
0.559E+02 0.132E+03 -.504E+02 -.611E+02 -.135E+03 0.545E+02 0.555E+01 0.348E+01 -.439E+01 -.505E-04 -.474E-04 -.660E-03
0.670E+02 0.135E+03 -.209E+02 -.738E+02 -.138E+03 0.223E+02 0.703E+01 0.366E+01 -.137E+01 -.485E-04 0.240E-03 0.385E-03
0.367E+02 0.157E+03 -.287E+02 -.414E+02 -.163E+03 0.331E+02 0.456E+01 0.551E+01 -.422E+01 -.224E-03 -.313E-03 0.378E-03
0.136E+02 0.163E+03 0.426E+02 -.148E+02 -.169E+03 -.468E+02 0.138E+01 0.606E+01 0.465E+01 0.295E-03 0.336E-03 0.994E-03
-.633E+02 0.121E+03 0.194E+02 0.697E+02 -.123E+03 -.227E+02 -.693E+01 0.244E+01 0.292E+01 -.788E-03 -.166E-04 -.943E-03
-.119E+03 -.719E+03 -.144E+03 0.121E+03 0.720E+03 0.146E+03 -.210E+01 -.590E+00 -.177E+01 0.128E-02 -.104E-02 0.131E-02
-.158E+00 -.749E+03 0.174E+03 -.245E+00 0.750E+03 -.177E+03 0.419E+00 -.116E+01 0.260E+01 -.383E-03 0.548E-03 -.135E-02
0.123E+03 -.761E+03 -.115E+03 -.125E+03 0.762E+03 0.116E+03 0.221E+01 -.113E+01 -.111E+01 -.170E-02 -.611E-03 0.368E-03
-.130E+03 -.721E+03 -.429E+02 0.132E+03 0.722E+03 0.443E+02 -.229E+01 -.995E+00 -.128E+01 0.144E-02 0.889E-03 -.430E-03
-----------------------------------------------------------------------------------------------
-.315E+02 -.110E+02 -.339E+02 -.568E-13 0.227E-11 0.213E-12 0.315E+02 0.110E+02 0.340E+02 0.191E-01 -.139E-01 -.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11779 11.78561 0.68793 0.004038 -0.028169 -0.002444
0.02334 13.69988 4.77857 -0.082018 -0.102623 -0.013235
1.91734 11.76909 2.16692 -0.023247 0.011827 0.030179
1.90690 13.78961 3.41319 0.067631 -0.058460 0.024648
0.00000 6.00516 4.68704 -0.261110 -0.558225 1.012046
1.91578 6.00516 3.44091 -0.181776 -0.406319 -0.860312
0.00000 7.85188 0.68394 0.126391 -0.293497 -0.635183
1.91578 7.85188 2.02538 -0.171375 0.402973 -0.196045
0.00000 9.78944 4.73287 0.156025 -0.316549 0.029171
1.91578 9.78944 3.39507 0.070866 -0.308636 0.039534
0.03938 11.71935 6.04673 0.057056 0.097719 -0.051970
0.02164 13.83108 10.18785 -0.032255 0.224546 0.110602
1.93280 11.79094 7.46960 -0.026836 -0.037945 0.033303
1.88355 13.79667 8.81257 0.013963 0.145678 -0.176853
1.91578 6.00516 8.85954 -0.370892 0.995678 -0.155478
0.00000 7.85188 6.10257 -0.009617 0.317354 -0.271417
1.91578 7.85188 7.44401 0.095554 -0.004202 -0.429526
0.00000 9.78944 10.15150 0.446776 -0.360541 0.632668
1.91578 9.78944 8.81370 0.103502 0.095799 -0.339743
3.73534 11.71615 0.72582 0.046201 0.013355 -0.010379
3.87810 13.77613 4.67925 -0.079859 0.098714 0.054300
5.78345 11.71770 2.05098 -0.022356 0.051907 0.033951
5.80411 13.66170 3.36921 0.107480 -0.131290 0.074119
3.83155 6.00516 4.68704 -0.075168 -0.270141 1.125632
5.74733 6.00516 3.44091 0.142806 -0.406612 -0.736916
3.83155 7.85188 0.68394 -0.098216 0.233015 -0.058095
5.74733 7.85188 2.02538 0.073192 0.243888 -0.285471
3.83155 9.78944 4.73287 -0.167744 -0.372828 0.385974
5.74733 9.78944 3.39507 -0.090693 -0.055247 0.025489
3.78030 11.78490 5.98303 0.033440 0.034017 -0.001044
3.72727 13.74127 10.24333 -0.003311 0.189444 0.220340
5.72013 11.67011 7.24404 -0.070119 -0.044579 0.030869
5.70889 13.28739 9.02276 0.028846 0.080186 -0.016475
3.83155 6.00516 10.10567 -0.278872 -0.193196 0.993983
5.74733 6.00516 8.85954 0.448355 -0.545173 -0.191483
5.74733 7.85188 7.44401 -0.117050 -0.345079 -0.341773
3.83155 9.78944 10.15150 -0.356763 -0.344565 0.372851
5.74733 9.78944 8.81370 -0.183667 0.464189 -0.639114
2.08236 16.86319 7.95044 0.075292 -0.271443 -0.294736
3.95493 16.86450 5.42730 -0.203933 -0.154142 0.047657
1.85348 15.22408 7.84972 -0.005990 -0.001974 0.134554
4.00923 15.24087 5.52851 0.026187 -0.035997 -0.046972
7.52262 15.01158 5.80293 -0.002068 0.021087 0.018513
1.72318 15.15363 2.48997 -0.010074 0.044289 -0.014203
0.05290 15.28324 0.15861 -0.038702 -0.149316 0.001455
5.83297 15.01078 2.29415 -0.002224 0.038786 -0.107013
3.70086 15.02684 0.50842 0.079828 -0.189398 -0.114597
5.79054 11.75283 9.80959 -0.010476 -0.120800 0.014641
-0.14196 4.55075 5.59526 0.232284 0.223083 -0.117494
1.82475 4.50117 2.66014 0.618166 -0.287488 0.122856
1.71800 4.44033 8.25711 -0.603922 -0.068720 0.383292
3.86789 4.37829 5.23137 -0.093729 0.313718 0.044992
5.64811 4.46623 2.68783 0.215318 0.562541 0.034858
3.59438 4.56875 0.12884 0.120468 -0.704082 -0.263552
5.85062 4.35671 8.42680 0.689566 0.648440 0.249863
2.39986 17.49690 6.22331 -0.046280 0.016104 0.035602
3.97540 21.22134 5.06294 0.001446 0.001993 -0.000086
2.89390 21.28195 4.89127 -0.023443 0.008800 -0.000775
1.53720 17.20259 5.59378 0.081522 0.026088 0.054714
4.42972 22.20047 4.87109 0.004080 0.025938 -0.001507
2.43039 18.59828 6.26211 -0.008316 -0.021147 -0.028768
4.41161 20.47731 4.38683 0.009545 -0.007505 -0.017529
4.17091 20.92744 6.10113 0.003683 0.002101 0.022658
0.51444 15.05183 6.53601 0.016969 0.018749 0.008589
2.32735 15.25352 1.71250 0.016569 0.010547 -0.025065
7.20825 15.30380 1.00463 0.059545 0.020820 -0.076524
5.62823 15.86605 2.73134 -0.013023 0.053286 0.016091
4.50730 15.05639 1.09331 -0.078944 -0.006764 -0.060645
5.75979 11.79298 10.80874 -0.020002 0.010878 0.006208
7.20535 3.80563 5.04964 0.032088 0.092216 0.045435
2.65807 4.05109 2.36419 -0.658066 0.682783 -0.045474
1.02108 4.02839 8.81484 0.318706 -0.228868 -0.268926
2.99707 3.95440 5.38859 0.199908 0.209728 0.091371
5.10890 3.84123 3.19811 -0.109595 -0.100082 0.134800
3.41878 3.81444 10.35121 0.204680 0.447291 0.444358
6.72421 4.07634 8.07266 -0.478979 0.160028 -0.375408
3.64463 17.31228 9.18071 0.079070 0.028855 0.076338
4.01408 17.45909 3.43390 0.015013 0.025500 -0.071823
0.43025 17.77236 8.72040 -0.139086 0.070430 0.072597
5.60623 17.70717 6.25946 0.127739 0.067232 0.052949
-----------------------------------------------------------------------------------
total drift: 0.028013 0.067725 0.025459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.7673143261 eV
energy without entropy= -424.7514418437 energy(sigma->0) = -424.76202350
d Force = 0.6396270E-01[ 0.542E-01, 0.737E-01] d Energy = 0.6396585E-01-0.316E-05
d Force =-0.1274444E+02[-0.127E+02,-0.128E+02] d Ewald =-0.1274518E+02 0.742E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.063966 1 .order -0.063963 -0.073715 -0.054210
(g-gl).g = 0.376E+00 g.g = 0.538E+00 gl.gl = 0.690E+00
g(Force) = 0.538E+00 g(Stress)= 0.000E+00 ortho = 0.254E-01
gamma = 0.54491
trial = 0.13354
opt step = 0.50468 (harmonic = 0.50468) maximal distance =0.09698491
next E = -424.842645 (d E = -0.13930)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1192340E-01 (-0.2977551E+01)
number of electron 304.9999961 magnetization
augmentation part -2.6089776 magnetization
free energy = -0.424755385274E+03 energy without entropy= -0.424745274964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9173273E-01 (-0.9856181E-01)
number of electron 304.9999960 magnetization
augmentation part -2.5994281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
0.8631
free energy = -0.424847118005E+03 energy without entropy= -0.424831475653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3584919E-02 (-0.2250486E-02)
number of electron 304.9999960 magnetization
augmentation part -2.6032591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.1540 1.3815
free energy = -0.424843533086E+03 energy without entropy= -0.424831673072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1635552E-02 (-0.2184486E-02)
number of electron 304.9999960 magnetization
augmentation part -2.6134021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
1.7871 0.9573 0.7423
free energy = -0.424845168637E+03 energy without entropy= -0.424828603531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2139825E-03 (-0.4128225E-03)
number of electron 304.9999960 magnetization
augmentation part -2.6121760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.2254 0.9699 0.9699 0.6471
free energy = -0.424844954655E+03 energy without entropy= -0.424832544527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1330323E-03 (-0.1822604E-03)
number of electron 304.9999960 magnetization
augmentation part -2.6100639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.4332 1.0294 1.0294 0.8127 0.5445
free energy = -0.424845087687E+03 energy without entropy= -0.424831137178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1136551E-03 (-0.6058537E-04)
number of electron 304.9999960 magnetization
augmentation part -2.6094352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.4659 1.0159 1.0159 1.0030 1.0030 0.5451
free energy = -0.424845201343E+03 energy without entropy= -0.424831751732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4428183E-04 (-0.6934064E-05)
number of electron 304.9999960 magnetization
augmentation part -2.6096267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
2.5768 1.3991 1.3991 0.9674 0.9674 0.7732 0.5521
free energy = -0.424845245624E+03 energy without entropy= -0.424831967397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.7533286E-04 (-0.7398818E-05)
number of electron 304.9999960 magnetization
augmentation part -2.6094329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.5796 1.4792 1.4792 0.8845 0.8845 0.5572 0.8810 0.8810
free energy = -0.424845320957E+03 energy without entropy= -0.424831840916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2654045E-04 (-0.9945832E-06)
number of electron 304.9999960 magnetization
augmentation part -2.6095097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.6345 2.0581 1.0082 1.0082 1.1038 1.1038 0.5577 0.9547 0.8189
free energy = -0.424845347498E+03 energy without entropy= -0.424831930771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.3339017E-04 (-0.2483787E-05)
number of electron 304.9999960 magnetization
augmentation part -2.6095810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.7125 2.1166 1.0790 1.0790 0.9554 0.9554 0.5583 0.8122 0.7899 0.7899
free energy = -0.424845380888E+03 energy without entropy= -0.424831944734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1036745E-04 (-0.5104485E-06)
number of electron 304.9999960 magnetization
augmentation part -2.6094664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
2.7060 2.2174 1.3197 1.3197 0.9729 0.9729 0.9218 0.9218 0.5579 0.7898
0.7898
free energy = -0.424845391255E+03 energy without entropy= -0.424831962108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1943310E-04 (-0.3933006E-06)
number of electron 304.9999960 magnetization
augmentation part -2.6094322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.8095 2.4329 1.4648 1.4648 0.9821 0.9821 0.9153 0.9153 0.5582 0.8913
0.8913 0.7439
free energy = -0.424845410688E+03 energy without entropy= -0.424831976628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1592468E-04 (-0.2518861E-06)
number of electron 304.9999960 magnetization
augmentation part -2.6094132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
3.3394 2.5201 1.6795 0.9760 0.9760 1.0083 1.0083 1.2457 1.0100 1.0100
0.5579 0.7687 0.7687
free energy = -0.424845426613E+03 energy without entropy= -0.424831981901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1061032E-04 (-0.1378390E-06)
number of electron 304.9999960 magnetization
augmentation part -2.6094389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
3.5484 2.5538 1.5368 1.5368 1.0441 1.0441 0.9989 0.9989 0.5580 0.8787
0.8787 0.9154 0.9154 0.7792
free energy = -0.424845437223E+03 energy without entropy= -0.424831994578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4646939E-05 (-0.7824198E-07)
number of electron 304.9999960 magnetization
augmentation part -2.6094389 magnetization
free energy = -0.424845441870E+03 energy without entropy= -0.424832000358E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6443 2 -88.8027 3 -88.4177 4 -88.7366 5 -88.8251
6 -88.8959 7 -88.4379 8 -88.4525 9 -88.5475 10 -88.4977
11 -88.4893 12 -88.8021 13 -88.7563 14 -89.1953 15 -89.2919
16 -88.5601 17 -88.7539 18 -88.5955 19 -88.6856 20 -88.6537
21 -89.0865 22 -88.7003 23 -89.0940 24 -89.4017 25 -88.9416
26 -88.4557 27 -88.5334 28 -88.4918 29 -88.6246 30 -88.5418
31 -89.0110 32 -88.5559 33 -88.8161 34 -88.8610 35 -89.3019
36 -88.7040 37 -88.5662 38 -88.7182 39 -90.4693 40 -90.4544
41 -76.4525 42 -76.2104 43 -75.6359 44 -75.3915 45 -75.4812
46 -76.5652 47 -75.9094 48 -76.4299 49 -75.8376 50 -75.7207
51 -76.4528 52 -76.2467 53 -75.8419 54 -75.8109 55 -76.1296
56 -54.0275 57 -53.1620 58 -36.7248 59 -37.8185 60 -36.7199
61 -37.8659 62 -36.6586 63 -36.7051 64 -39.5889 65 -39.0237
66 -39.2870 67 -40.3891 68 -39.5338 69 -40.3110 70 -40.0254
71 -39.7669 72 -40.7078 73 -40.1038 74 -39.9685 75 -40.4136
76 -40.2046 77 -95.9629 78 -96.1901 79 -95.8840 80 -95.9032
E-fermi : 0.6866 XC(G=0): -5.7242 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9749 2.00000
2 -20.8428 2.00000
3 -20.7959 2.00000
4 -20.4540 2.00000
5 -20.3637 2.00000
6 -20.3040 2.00000
7 -20.2413 2.00000
8 -20.2326 2.00000
9 -20.1704 2.00000
10 -20.0689 2.00000
11 -19.9872 2.00000
12 -19.8947 2.00000
13 -19.8694 2.00000
14 -19.8256 2.00000
15 -19.5971 2.00000
16 -16.3457 2.00000
17 -16.1860 2.00000
18 -15.6670 2.00000
19 -15.5838 2.00000
20 -13.0383 2.00000
21 -12.0980 2.00000
22 -11.0199 2.00000
23 -10.6431 2.00000
24 -10.4910 2.00000
25 -10.1695 2.00000
26 -10.0653 2.00000
27 -9.7996 2.00000
28 -9.6586 2.00000
29 -9.6047 2.00000
30 -9.4259 2.00000
31 -9.3334 2.00000
32 -9.2064 2.00000
33 -9.1362 2.00000
34 -9.0748 2.00000
35 -9.0138 2.00000
36 -8.9593 2.00000
37 -8.8704 2.00000
38 -8.7277 2.00000
39 -8.5749 2.00000
40 -8.5037 2.00000
41 -8.3736 2.00000
42 -8.3237 2.00000
43 -8.2938 2.00000
44 -8.2199 2.00000
45 -8.1095 2.00000
46 -7.9876 2.00000
47 -7.6608 2.00000
48 -7.5173 2.00000
49 -7.4777 2.00000
50 -7.2716 2.00000
51 -7.1915 2.00000
52 -7.1801 2.00000
53 -7.0848 2.00000
54 -6.8562 2.00000
55 -6.6880 2.00000
56 -6.6314 2.00000
57 -6.5199 2.00000
58 -6.4349 2.00000
59 -6.3858 2.00000
60 -6.3500 2.00000
61 -6.2329 2.00000
62 -6.1408 2.00000
63 -6.0116 2.00000
64 -5.8606 2.00000
65 -5.8105 2.00000
66 -5.7456 2.00000
67 -5.6789 2.00000
68 -5.6255 2.00000
69 -5.5094 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.045 26.575 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.575 37.087 0.000 -0.001 -0.003 0.000 -0.002 -0.006
0.000 0.000 4.271 0.000 -0.000 7.963 0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24768.09240-29832.86460 24953.49223 176.74512 157.76190 -140.59922
Hartree 28745.45855-25299.79249 28647.84960 69.89902 29.77387 -57.74088
E(xc) -1156.17430 -1153.48321 -1154.45159 0.38096 0.63288 -0.24979
Local -57673.80128 51106.76028-57701.45882 -220.77009 -154.00138 176.86107
n-local 1436.75590 1435.80099 1420.44804 2.36369 1.86037 -2.48378
augment -206.50828 -213.02831 -207.64252 -1.46955 -1.63813 2.68221
Kinetic 3969.91942 3811.11731 3918.59477 -28.79603 -36.19939 23.12384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1028820 -16.1295492 6.1922033 -1.6468777 -1.8098794 1.5934422
in kB 9.9812146 -12.2868001 4.7169554 -1.2545210 -1.3786886 1.2138161
external PRESSURE = 0.8037900 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11840 11.78505 0.68802 -0.004995 -0.001810 -0.012926
0.02207 13.69895 4.77731 -0.050833 -0.054678 0.027349
1.91733 11.76992 2.16759 -0.013088 -0.000191 0.028647
1.90806 13.78930 3.41397 0.044439 -0.016724 -0.005888
0.00000 6.00516 4.68704 -0.261134 -0.559192 0.968632
1.91578 6.00516 3.44091 -0.168670 -0.525030 -0.958131
0.00000 7.85188 0.68394 0.128076 -0.304216 -0.641795
1.91578 7.85188 2.02538 -0.179609 0.413888 -0.185861
0.00000 9.78944 4.73287 0.153290 -0.309414 0.030589
1.91578 9.78944 3.39507 0.077344 -0.305468 0.037613
0.03926 11.72058 6.04625 0.042314 0.074758 -0.041066
0.02138 13.83742 10.19150 -0.019581 -0.031234 -0.059380
1.93134 11.79046 7.47037 -0.016562 -0.025330 0.028018
1.88298 13.79917 8.80877 0.013029 0.035383 -0.044700
1.91578 6.00516 8.85954 -0.379537 0.986630 -0.216874
0.00000 7.85188 6.10257 -0.000250 0.318191 -0.270465
1.91578 7.85188 7.44401 0.106242 0.005161 -0.409385
0.00000 9.78944 10.15150 0.450412 -0.363918 0.639979
1.91578 9.78944 8.81370 0.096673 0.093046 -0.344034
3.73582 11.71515 0.72567 0.036204 0.027434 -0.004239
3.87729 13.77814 4.68055 -0.055362 -0.007565 0.003838
5.78431 11.71803 2.05087 -0.015473 0.034619 0.038904
5.80534 13.65957 3.37024 0.061213 -0.069554 0.027847
3.83155 6.00516 4.68704 -0.082004 -0.177410 1.115736
5.74733 6.00516 3.44091 0.131499 -0.289170 -0.679382
3.83155 7.85188 0.68394 -0.099074 0.232651 -0.057283
5.74733 7.85188 2.02538 0.080402 0.251291 -0.275228
3.83155 9.78944 4.73287 -0.167698 -0.380772 0.376675
5.74733 9.78944 3.39507 -0.096039 -0.052424 0.021674
3.77952 11.78419 5.98391 0.021658 0.045107 -0.005331
3.72651 13.74387 10.24679 0.001012 -0.014850 0.006906
5.71856 11.67034 7.24438 -0.049008 -0.041225 0.030639
5.70978 13.28938 9.02123 0.012731 0.048322 0.043363
3.83155 6.00516 10.10567 -0.315375 -0.354215 1.068036
5.74733 6.00516 8.85954 0.433850 -0.647542 -0.173316
5.74733 7.85188 7.44401 -0.131756 -0.350065 -0.342572
3.83155 9.78944 10.15150 -0.354334 -0.342745 0.365595
5.74733 9.78944 8.81370 -0.176063 0.465857 -0.631008
2.08431 16.85668 7.94432 0.020810 -0.047504 -0.074474
3.95106 16.86228 5.42716 -0.039628 -0.047738 0.028763
1.85489 15.22306 7.85071 -0.011200 -0.012837 0.043649
4.01091 15.24011 5.52585 0.013848 0.021842 0.011191
7.52249 15.01315 5.80249 0.025909 -0.011551 0.017405
1.72372 15.15523 2.48959 0.023350 0.010739 -0.026614
0.05352 15.28046 0.15775 0.014122 0.061189 0.044241
5.83328 15.01061 2.29198 -0.022813 0.081946 -0.034287
3.70266 15.02101 0.50510 -0.004680 -0.019269 -0.023458
5.79865 11.75298 9.81102 -0.021464 -0.069409 -0.027570
-0.13728 4.56132 5.60620 0.149915 -0.042017 -0.135664
1.83530 4.50248 2.64553 0.091525 0.091813 0.381990
1.70724 4.45146 8.22938 -0.454167 0.063940 0.342676
3.87416 4.39616 5.26072 -0.464166 0.039733 0.163745
5.63980 4.48263 2.67555 -0.184114 -0.098846 0.329880
3.58326 4.57042 0.14201 0.451334 0.975814 0.871353
5.85777 4.35005 8.43249 0.272446 0.936220 0.423575
2.39916 17.49673 6.22385 -0.018252 0.002789 -0.001966
3.97529 21.22258 5.06312 -0.006308 0.002783 -0.001687
2.89324 21.28286 4.89165 -0.008569 0.008711 0.001325
1.53826 17.20255 5.59461 0.036688 0.016240 0.025755
4.42932 22.20223 4.87134 -0.000465 0.016242 0.000398
2.43032 18.59740 6.26251 -0.005370 -0.007903 -0.018606
4.41156 20.47864 4.38654 0.006829 -0.001799 -0.011930
4.17104 20.92840 6.10144 0.003026 0.004175 0.014722
0.51449 15.05224 6.53639 -0.017271 0.007862 -0.027531
2.32813 15.25317 1.71099 -0.013915 0.006829 0.015992
7.21024 15.30431 1.00148 0.002994 0.039560 0.027036
5.62838 15.86765 2.73066 0.006898 -0.036830 -0.024907
4.50561 15.05457 1.08996 0.011399 0.003115 0.012021
5.75538 11.79636 10.80918 -0.016604 0.007783 0.013295
7.23491 3.78273 5.08612 0.099897 0.332125 0.114325
2.65008 4.08724 2.29584 -0.148070 0.438852 -0.202951
1.03855 4.03530 8.81110 0.154147 -0.357758 -0.184246
3.00126 3.96491 5.44602 0.581128 0.419910 -0.012715
5.11350 3.82515 3.18869 0.295663 0.428127 -0.240498
3.44970 3.81404 10.42253 -0.082039 -1.073531 -0.774592
6.70251 4.11317 8.01148 -0.014730 -0.027228 -0.557471
3.64643 17.31237 9.18217 0.008051 0.002236 0.009433
4.01443 17.46079 3.43209 0.007676 0.009874 -0.027873
0.42712 17.77184 8.72145 -0.018114 0.002310 0.010134
5.60846 17.70947 6.26056 0.020341 0.013869 0.004957
-----------------------------------------------------------------------------------
total drift: 0.038787 0.069027 0.023887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.8454418703 eV
energy without entropy= -424.8320003577 energy(sigma->0) = -424.84096137
d Force = 0.7882629E-01[ 0.699E-02, 0.151E+00] d Energy = 0.7812754E-01 0.699E-03
d Force =-0.3488061E+02[-0.345E+02,-0.353E+02] d Ewald =-0.3489493E+02 0.143E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4724164E-01 (-0.8130962E+00)
number of electron 304.9999926 magnetization
augmentation part -2.6026684 magnetization
free energy = -0.424892678864E+03 energy without entropy= -0.424880905973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2279478E-01 (-0.2498522E-01)
number of electron 304.9999926 magnetization
augmentation part -2.5985157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
0.8987
free energy = -0.424915473649E+03 energy without entropy= -0.424902371947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5732878E-03 (-0.6474742E-03)
number of electron 304.9999926 magnetization
augmentation part -2.5994324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
1.2420 1.2420
free energy = -0.424914900361E+03 energy without entropy= -0.424903095593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1142934E-03 (-0.2723633E-03)
number of electron 304.9999926 magnetization
augmentation part -2.6019289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
2.0225 0.9565 0.8523
free energy = -0.424915014655E+03 energy without entropy= -0.424901370021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1131129E-03 (-0.1197955E-03)
number of electron 304.9999926 magnetization
augmentation part -2.6017224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.2755 0.8463 0.8463 0.7377
free energy = -0.424915127768E+03 energy without entropy= -0.424903402444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7589872E-05 (-0.2644313E-04)
number of electron 304.9999926 magnetization
augmentation part -2.6012829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.4249 1.0625 1.0625 0.7861 0.5462
free energy = -0.424915120178E+03 energy without entropy= -0.424902520300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2186283E-04 (-0.2035679E-04)
number of electron 304.9999926 magnetization
augmentation part -2.6007562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.4580 1.0969 1.0969 0.8570 0.8570 0.5340
free energy = -0.424915142041E+03 energy without entropy= -0.424902714683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.6307608E-05 (-0.1778112E-05)
number of electron 304.9999926 magnetization
augmentation part -2.6007562 magnetization
free energy = -0.424915148348E+03 energy without entropy= -0.424902837902E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6331 2 -88.7986 3 -88.4080 4 -88.7317 5 -88.8279
6 -88.8901 7 -88.4236 8 -88.4427 9 -88.5398 10 -88.4868
11 -88.4817 12 -88.7894 13 -88.7465 14 -89.1864 15 -89.2816
16 -88.5556 17 -88.7421 18 -88.5843 19 -88.6762 20 -88.6435
21 -89.0831 22 -88.6907 23 -89.0886 24 -89.4012 25 -88.9372
26 -88.4473 27 -88.5255 28 -88.4821 29 -88.6144 30 -88.5325
31 -88.9977 32 -88.5469 33 -88.8035 34 -88.8613 35 -89.2947
36 -88.6939 37 -88.5572 38 -88.7091 39 -90.4738 40 -90.4604
41 -76.4751 42 -76.2243 43 -75.6299 44 -75.3832 45 -75.4843
46 -76.5466 47 -75.9165 48 -76.4156 49 -75.8590 50 -75.7094
51 -76.4474 52 -76.2516 53 -75.8542 54 -75.8366 55 -76.1569
56 -54.0370 57 -53.1647 58 -36.7250 59 -37.8403 60 -36.7204
61 -37.8808 62 -36.6571 63 -36.7040 64 -39.5928 65 -39.0215
66 -39.3008 67 -40.3727 68 -39.5460 69 -40.2946 70 -40.0680
71 -39.8098 72 -40.7773 73 -40.1804 74 -40.0046 75 -40.3048
76 -40.1831 77 -95.9505 78 -96.1820 79 -95.8617 80 -95.8870
E-fermi : 0.6999 XC(G=0): -5.7265 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9552 2.00000
2 -20.8272 2.00000
3 -20.8231 2.00000
4 -20.4849 2.00000
5 -20.4000 2.00000
6 -20.3318 2.00000
7 -20.2528 2.00000
8 -20.2205 2.00000
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11 -20.0166 2.00000
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16 -16.3272 2.00000
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18 -15.6476 2.00000
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20 -13.0594 2.00000
21 -12.0972 2.00000
22 -11.0123 2.00000
23 -10.6280 2.00000
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25 -10.1700 2.00000
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31 -9.3351 2.00000
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34 -9.0754 2.00000
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36 -8.9696 2.00000
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104 -3.3928 2.00000
105 -3.3649 2.00000
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107 -3.2810 2.00000
108 -3.2424 2.00000
109 -3.1383 2.00000
110 -3.0973 2.00000
111 -3.0070 2.00000
112 -2.9502 2.00000
113 -2.9056 2.00000
114 -2.8849 2.00000
115 -2.8443 2.00000
116 -2.7994 2.00000
117 -2.7495 2.00000
118 -2.6955 2.00000
119 -2.6350 2.00000
120 -2.6222 2.00000
121 -2.5911 2.00000
122 -2.5730 2.00000
123 -2.5330 2.00000
124 -2.5091 2.00000
125 -2.2958 2.00000
126 -2.2142 2.00000
127 -2.2003 2.00000
128 -2.0836 2.00000
129 -1.8259 2.00000
130 -1.6882 2.00000
131 -1.6488 2.00000
132 -1.6157 2.00000
133 -1.5445 2.00000
134 -1.3833 2.00000
135 -1.3209 2.00000
136 -1.2295 2.00000
137 -1.2094 2.00000
138 -1.1244 2.00000
139 -1.0395 2.00000
140 -0.9695 2.00000
141 -0.9108 2.00000
142 -0.8615 2.00000
143 -0.7895 2.00000
144 -0.7618 2.00000
145 -0.6444 2.00000
146 -0.5551 2.00000
147 -0.4293 2.00000
148 -0.2360 2.00000
149 -0.1622 2.00000
150 -0.0166 2.00000
151 0.3428 2.02999
152 0.5449 1.96680
153 0.7874 0.33227
154 1.0476 -0.03380
155 1.2036 -0.00213
156 1.5484 -0.00000
157 1.7381 -0.00000
158 1.8911 -0.00000
159 1.9645 -0.00000
160 2.0158 -0.00000
161 2.0986 -0.00000
162 2.1543 -0.00000
163 2.1784 -0.00000
164 2.1880 -0.00000
165 2.3865 -0.00000
166 2.4574 -0.00000
167 2.5576 -0.00000
168 2.7013 -0.00000
169 2.7204 -0.00000
170 2.8138 -0.00000
171 2.8598 -0.00000
172 2.9705 -0.00000
173 3.1501 -0.00000
174 3.2457 -0.00000
175 3.3052 -0.00000
176 3.3759 -0.00000
177 3.4752 -0.00000
178 3.5525 -0.00000
179 3.6295 -0.00000
180 3.6749 -0.00000
181 3.7076 -0.00000
182 3.7714 -0.00000
183 3.8137 -0.00000
184 3.9265 -0.00000
185 3.9865 -0.00000
186 3.9981 -0.00000
187 4.0689 -0.00000
188 4.1707 -0.00000
189 4.1753 -0.00000
190 4.1874 -0.00000
191 4.2509 -0.00000
192 4.3018 -0.00000
193 4.3747 -0.00000
194 4.4738 -0.00000
195 4.5582 -0.00000
196 4.6080 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9546 2.00000
2 -20.8250 2.00000
3 -20.8180 2.00000
4 -20.4836 2.00000
5 -20.3966 2.00000
6 -20.3379 2.00000
7 -20.2556 2.00000
8 -20.2158 2.00000
9 -20.1997 2.00000
10 -20.1033 2.00000
11 -20.0135 2.00000
12 -19.8902 2.00000
13 -19.8844 2.00000
14 -19.8276 2.00000
15 -19.5934 2.00000
16 -16.3102 2.00000
17 -16.1693 2.00000
18 -15.6856 2.00000
19 -15.5337 2.00000
20 -13.0600 2.00000
21 -12.0971 2.00000
22 -10.5917 2.00000
23 -10.5873 2.00000
24 -10.4466 2.00000
25 -10.1479 2.00000
26 -10.1224 2.00000
27 -9.8950 2.00000
28 -9.7803 2.00000
29 -9.6719 2.00000
30 -9.6190 2.00000
31 -9.4459 2.00000
32 -9.3641 2.00000
33 -9.2626 2.00000
34 -9.1537 2.00000
35 -9.1266 2.00000
36 -9.0125 2.00000
37 -8.9042 2.00000
38 -8.8919 2.00000
39 -8.7127 2.00000
40 -8.5532 2.00000
41 -8.4483 2.00000
42 -8.4395 2.00000
43 -8.2331 2.00000
44 -8.1905 2.00000
45 -8.0452 2.00000
46 -7.8947 2.00000
47 -7.7659 2.00000
48 -7.5302 2.00000
49 -7.3552 2.00000
50 -7.3114 2.00000
51 -7.1766 2.00000
52 -7.0742 2.00000
53 -6.9949 2.00000
54 -6.8626 2.00000
55 -6.7192 2.00000
56 -6.6400 2.00000
57 -6.4454 2.00000
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62 -5.9433 2.00000
63 -5.7974 2.00000
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66 -5.5582 2.00000
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69 -5.3420 2.00000
70 -5.2512 2.00000
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74 -4.9462 2.00000
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76 -4.7779 2.00000
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78 -4.6824 2.00000
79 -4.5506 2.00000
80 -4.5308 2.00000
81 -4.5175 2.00000
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85 -4.3937 2.00000
86 -4.3058 2.00000
87 -4.2648 2.00000
88 -4.2212 2.00000
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100 -3.6390 2.00000
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110 -3.1185 2.00000
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115 -2.8811 2.00000
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120 -2.5921 2.00000
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122 -2.5090 2.00000
123 -2.4476 2.00000
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126 -2.2907 2.00000
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128 -2.2048 2.00000
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131 -2.0359 2.00000
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133 -1.8099 2.00000
134 -1.7680 2.00000
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136 -1.5537 2.00000
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148 -0.6562 2.00000
149 -0.5836 2.00000
150 -0.4075 2.00000
151 -0.2198 2.00000
152 0.2255 2.00402
153 0.5621 1.91212
154 0.8743 -0.01239
155 1.3989 -0.00001
156 1.5665 -0.00000
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158 1.7756 -0.00000
159 2.2148 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24783.94135-29859.77939 24992.15142 178.19612 155.54472 -148.77578
Hartree 28771.07324-25329.54596 28680.37237 69.92383 29.17352 -59.69797
E(xc) -1156.30661 -1153.59599 -1154.52579 0.38867 0.61887 -0.28952
Local -57717.30520 51164.48605-57771.12273 -221.77610 -151.83757 184.76115
n-local 1436.02977 1435.84924 1420.29522 2.33432 1.97378 -2.32743
augment -206.30197 -213.02387 -207.68123 -1.48708 -1.60983 2.79711
Kinetic 3972.82009 3810.74276 3917.41779 -29.14179 -35.75241 24.94945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3111394 -15.5066833 6.2675398 -1.5620311 -1.8889346 1.4169978
in kB 10.1398562 -11.8123275 4.7743435 -1.1898884 -1.4389096 1.0794083
external PRESSURE = 1.0339574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.264E+02 0.595E+03 -.343E+02 -.576E+02 -.613E+03 0.457E+02 0.315E+02 0.193E+02 -.111E+02 0.441E-03 0.306E-02 0.642E-02
0.380E+02 -.416E+03 0.288E+02 -.370E+02 0.415E+03 -.280E+02 -.108E+01 0.106E+01 -.817E+00 -.786E-03 -.902E-03 -.123E-02
-.516E+00 -.262E+03 0.139E+02 0.664E+00 0.262E+03 -.140E+02 -.153E+00 0.166E+00 0.931E-01 -.405E-03 0.408E-02 -.362E-03
0.524E+02 -.659E+02 0.122E+02 -.578E+02 0.662E+02 -.131E+02 0.540E+01 -.307E+00 0.870E+00 -.166E-03 0.966E-03 -.722E-04
0.461E+02 -.909E+02 0.396E+02 -.503E+02 0.895E+02 -.427E+02 0.423E+01 0.138E+01 0.309E+01 0.516E-04 -.293E-03 -.166E-03
-.219E+02 -.865E+02 0.115E+02 0.242E+02 0.914E+02 -.125E+02 -.228E+01 -.490E+01 0.962E+00 0.654E-04 0.149E-02 -.518E-04
0.898E+01 -.152E+03 0.221E+01 -.887E+01 0.157E+03 -.207E+01 -.113E+00 -.544E+01 -.157E+00 -.910E-04 0.966E-04 -.375E-03
-.222E+02 -.482E+02 0.390E+02 0.244E+02 0.445E+02 -.424E+02 -.221E+01 0.375E+01 0.341E+01 -.538E-04 0.681E-03 -.148E-03
-.100E+02 -.608E+02 -.488E+02 0.110E+02 0.593E+02 0.540E+02 -.101E+01 0.147E+01 -.520E+01 -.102E-03 0.965E-03 -.865E-04
-.300E+02 -.574E+02 -.464E+02 0.351E+02 0.579E+02 0.522E+02 -.510E+01 -.487E+00 -.591E+01 -.281E-03 -.387E-03 -.540E-03
-.305E+02 -.855E+02 0.503E+02 0.351E+02 0.864E+02 -.564E+02 -.456E+01 -.960E+00 0.612E+01 -.194E-03 -.411E-03 0.349E-03
0.312E+02 -.864E+02 -.549E+02 -.352E+02 0.868E+02 0.618E+02 0.398E+01 -.416E+00 -.685E+01 -.158E-03 -.641E-03 0.245E-03
0.183E+01 -.152E+03 -.255E+02 -.343E+01 0.159E+03 0.288E+02 0.161E+01 -.698E+01 -.336E+01 0.134E-03 -.933E-03 -.393E-03
-.499E+02 -.746E+02 -.289E+02 0.560E+02 0.751E+02 0.334E+02 -.602E+01 -.456E+00 -.450E+01 0.209E-04 -.642E-03 -.973E-04
0.335E+01 0.177E-01 -.704E+02 -.371E+01 0.218E+00 0.771E+02 0.345E+00 -.232E+00 -.675E+01 0.409E-05 -.882E-04 -.349E-03
0.203E+02 0.168E+03 0.357E+02 -.225E+02 -.174E+03 -.396E+02 0.229E+01 0.661E+01 0.396E+01 -.802E-03 -.191E-02 -.890E-04
-.546E+02 0.134E+03 0.335E+02 0.614E+02 -.137E+03 -.371E+02 -.667E+01 0.352E+01 0.335E+01 -.166E-02 0.323E-03 0.426E-03
0.537E+02 0.134E+03 -.540E+02 -.592E+02 -.138E+03 0.589E+02 0.547E+01 0.374E+01 -.486E+01 0.651E-03 -.861E-03 -.120E-02
0.656E+02 0.135E+03 -.229E+02 -.721E+02 -.138E+03 0.246E+02 0.685E+01 0.366E+01 -.167E+01 0.128E-02 0.368E-03 0.110E-02
0.336E+02 0.159E+03 -.280E+02 -.375E+02 -.164E+03 0.318E+02 0.409E+01 0.549E+01 -.392E+01 0.370E-03 -.109E-03 -.419E-03
0.103E+02 0.170E+03 0.420E+02 -.114E+02 -.177E+03 -.472E+02 0.109E+01 0.716E+01 0.475E+01 -.945E-04 -.473E-02 -.243E-02
-.608E+02 0.117E+03 0.280E+02 0.676E+02 -.119E+03 -.324E+02 -.687E+01 0.208E+01 0.393E+01 -.696E-03 -.891E-03 -.519E-03
-.117E+03 -.720E+03 -.143E+03 0.119E+03 0.720E+03 0.145E+03 -.221E+01 -.657E+00 -.189E+01 0.193E-02 -.269E-02 0.129E-02
-.433E+00 -.749E+03 0.173E+03 0.485E-01 0.751E+03 -.176E+03 0.387E+00 -.120E+01 0.268E+01 -.609E-03 -.414E-03 -.160E-02
0.121E+03 -.761E+03 -.114E+03 -.123E+03 0.762E+03 0.115E+03 0.241E+01 -.125E+01 -.122E+01 -.250E-02 -.134E-02 -.135E-03
-.129E+03 -.721E+03 -.420E+02 0.131E+03 0.722E+03 0.433E+02 -.247E+01 -.109E+01 -.137E+01 0.219E-02 0.128E-03 -.525E-03
-----------------------------------------------------------------------------------------------
-.337E+02 -.702E+01 -.318E+02 -.853E-13 0.171E-11 -.327E-12 0.338E+02 0.717E+01 0.318E+02 0.887E-02 -.822E-01 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11862 11.78478 0.68793 -0.007819 0.010474 -0.016796
0.02100 13.69799 4.77702 -0.018179 -0.015263 0.040345
1.91719 11.77029 2.16819 -0.003843 -0.006365 0.019954
1.90902 13.78899 3.41426 0.018036 0.011288 -0.022862
0.00000 6.00516 4.68704 -0.253816 -0.544153 0.942488
1.91578 6.00516 3.44091 -0.161748 -0.528699 -0.975996
0.00000 7.85188 0.68394 0.129541 -0.311444 -0.647769
1.91578 7.85188 2.02538 -0.183689 0.419043 -0.182090
0.00000 9.78944 4.73287 0.153161 -0.302904 0.031551
1.91578 9.78944 3.39507 0.081295 -0.305064 0.037273
0.03963 11.72189 6.04562 0.022923 0.051018 -0.025583
0.02106 13.83996 10.19254 -0.002867 -0.120520 -0.115958
1.93051 11.78998 7.47099 -0.006878 -0.014272 0.018591
1.88285 13.80065 8.80661 0.011362 -0.033159 0.031860
1.91578 6.00516 8.85954 -0.391844 1.001856 -0.227808
0.00000 7.85188 6.10257 0.001941 0.318752 -0.268607
1.91578 7.85188 7.44401 0.112678 0.005046 -0.400416
0.00000 9.78944 10.15150 0.451696 -0.365514 0.643965
1.91578 9.78944 8.81370 0.092807 0.089683 -0.342184
3.73640 11.71497 0.72555 0.023586 0.030708 0.002234
3.87637 13.77897 4.68117 -0.031659 -0.047885 -0.018924
5.78454 11.71852 2.05122 -0.009221 0.020348 0.031996
5.80651 13.65791 3.37099 0.025940 -0.013293 -0.007213
3.83155 6.00516 4.68704 -0.091321 -0.138359 1.117809
5.74733 6.00516 3.44091 0.125184 -0.233358 -0.643775
3.83155 7.85188 0.68394 -0.100894 0.241248 -0.065045
5.74733 7.85188 2.02538 0.083880 0.255023 -0.272847
3.83155 9.78944 4.73287 -0.167847 -0.382878 0.372892
5.74733 9.78944 3.39507 -0.099597 -0.051039 0.021570
3.77939 11.78433 5.98424 0.009043 0.044739 -0.004832
3.72618 13.74488 10.24842 0.005135 -0.109049 -0.091394
5.71737 11.67003 7.24483 -0.031365 -0.037764 0.031173
5.71031 13.29076 9.02098 0.000380 0.017577 0.063303
3.83155 6.00516 10.10567 -0.313827 -0.320653 1.058508
5.74733 6.00516 8.85954 0.422470 -0.517399 -0.126604
5.74733 7.85188 7.44401 -0.137046 -0.353178 -0.340196
3.83155 9.78944 10.15150 -0.352440 -0.339812 0.366496
5.74733 9.78944 8.81370 -0.173568 0.465167 -0.627050
2.08540 16.85327 7.94083 -0.009048 0.068703 0.049512
3.94892 16.86080 5.42739 0.045122 0.024298 0.009661
1.85541 15.22248 7.85160 -0.011615 -0.010040 -0.009982
4.01181 15.23999 5.52476 0.006185 0.028622 0.036500
7.52270 15.01374 5.80247 0.019355 -0.029117 -0.005020
1.72420 15.15605 2.48915 0.024836 -0.016010 -0.005442
0.05394 15.27982 0.15781 0.041425 0.129946 0.040837
5.83319 15.01136 2.29066 -0.020638 0.037214 -0.006672
3.70342 15.01819 0.50338 -0.033003 0.064757 0.029783
5.80208 11.75235 9.81138 -0.025057 -0.030107 -0.032686
-0.13367 4.56566 5.60976 0.150656 -0.051312 -0.050952
1.84097 4.50399 2.64279 -0.150072 0.204374 0.493238
1.69785 4.45711 8.22034 -0.226587 0.193530 0.168614
3.87233 4.40460 5.27556 -0.204957 0.133282 0.131907
5.63421 4.48901 2.67333 -0.142236 -0.143071 0.251163
3.58278 4.58095 0.15667 0.349084 0.477853 0.559382
5.86372 4.35644 8.43930 0.371964 0.784719 0.320413
2.39866 17.49669 6.22408 0.008572 -0.001336 -0.015915
3.97517 21.22316 5.06319 -0.005169 0.003453 -0.001066
2.89286 21.28337 4.89183 -0.000775 0.008181 0.002210
1.53911 17.20269 5.59525 0.001425 0.006541 0.001288
4.42913 22.20318 4.87145 -0.004209 0.008032 0.001809
2.43024 18.59693 6.26250 -0.003304 0.000365 -0.012307
4.41161 20.47922 4.38629 0.003333 0.003853 -0.006143
4.17112 20.92887 6.10173 0.001786 0.006080 0.005656
0.51434 15.05250 6.53628 -0.017137 0.002128 -0.026185
2.32835 15.25308 1.71047 -0.014027 0.007466 0.015797
7.21116 15.30494 1.00034 -0.025753 0.046104 0.077399
5.62851 15.86801 2.73011 0.006709 -0.037408 -0.022199
4.50496 15.05379 1.08857 0.043566 0.007457 0.038349
5.75323 11.79795 10.80951 -0.013226 0.003018 0.002415
7.24920 3.77576 5.10368 0.083766 0.314529 0.059976
2.64500 4.10791 2.26306 0.085306 0.334802 -0.299688
1.04795 4.03482 8.80757 -0.070902 -0.501704 -0.000704
3.00897 3.97385 5.47173 0.333362 0.310166 0.025856
5.11853 3.82221 3.18204 0.257617 0.402704 -0.204881
3.46279 3.80310 10.44685 0.015393 -0.614336 -0.452657
6.69260 4.12946 7.97837 -0.084505 -0.010799 -0.508254
3.64733 17.31243 9.18292 -0.029576 -0.012369 -0.026687
4.01466 17.46165 3.43100 0.001458 0.002104 0.000611
0.42552 17.77164 8.72202 0.044419 -0.034196 -0.022642
5.60966 17.71065 6.26110 -0.035131 -0.012429 -0.020356
-----------------------------------------------------------------------------------
total drift: 0.033730 0.069015 0.030188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -424.9151483483 eV
energy without entropy= -424.9028379024 energy(sigma->0) = -424.91104487
d Force = 0.6963841E-01[ 0.602E-01, 0.791E-01] d Energy = 0.6970648E-01-0.681E-04
d Force =-0.2759319E+02[-0.275E+02,-0.277E+02] d Ewald =-0.2759334E+02 0.148E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.069706 1 .order -0.069638 -0.079062 -0.060215
(g-gl).g = 0.433E+00 g.g = 0.365E+00 gl.gl = 0.538E+00
g(Force) = 0.365E+00 g(Stress)= 0.000E+00 ortho = 0.188E-01
gamma = 0.80365
trial = 0.20777
opt step = 0.83107 (harmonic = 0.87155) maximal distance =0.10284814
next E = -425.011268 (d E = -0.16583)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1198525E+00 (-0.7302554E+01)
number of electron 305.0000043 magnetization
augmentation part -2.5812378 magnetization
free energy = -0.424795289561E+03 energy without entropy= -0.424788311731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2182830E+00 (-0.2397686E+00)
number of electron 305.0000042 magnetization
augmentation part -2.5724509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
0.8734
free energy = -0.425013572590E+03 energy without entropy= -0.425001413243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6227058E-02 (-0.6262810E-02)
number of electron 305.0000042 magnetization
augmentation part -2.5721065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
1.2131 1.2131
free energy = -0.425007345531E+03 energy without entropy= -0.425000356888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5576098E-03 (-0.3869373E-02)
number of electron 305.0000042 magnetization
augmentation part -2.5877670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
1.8872 0.9705 0.7683
free energy = -0.425007903141E+03 energy without entropy= -0.424994755892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6824647E-03 (-0.1143565E-02)
number of electron 305.0000041 magnetization
augmentation part -2.5874395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.2008 0.7991 0.7991 0.8083
free energy = -0.425008585606E+03 energy without entropy= -0.425000897084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.6967475E-04 (-0.2719916E-03)
number of electron 305.0000042 magnetization
augmentation part -2.5847316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.4053 1.0310 1.0310 0.7984 0.5745
free energy = -0.425008515931E+03 energy without entropy= -0.424998482675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2134256E-03 (-0.2494697E-03)
number of electron 305.0000042 magnetization
augmentation part -2.5824906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
2.4374 1.0930 1.0930 0.8732 0.8732 0.5442
free energy = -0.425008729357E+03 energy without entropy= -0.424999631466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4979981E-04 (-0.1838077E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5822722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.5379 1.3301 1.3301 1.0038 1.0038 0.7319 0.5540
free energy = -0.425008779156E+03 energy without entropy= -0.424999888198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1079927E-03 (-0.3160965E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5816791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.5666 1.3841 1.3841 0.8489 0.8489 0.8600 0.8600 0.5760
free energy = -0.425008887149E+03 energy without entropy= -0.424999643380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4437222E-04 (-0.5601805E-05)
number of electron 305.0000042 magnetization
augmentation part -2.5820200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
2.5890 1.8409 0.9171 0.9171 1.0274 1.0274 1.0515 0.5742 0.7069
free energy = -0.425008931521E+03 energy without entropy= -0.424999820887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.4255199E-04 (-0.3419064E-05)
number of electron 305.0000042 magnetization
augmentation part -2.5823173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.7274 2.0239 1.0819 1.0819 0.8766 0.8766 0.9366 0.9366 0.5756 0.8018
free energy = -0.425008974073E+03 energy without entropy= -0.424999847625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5030266E-04 (-0.3380179E-05)
number of electron 305.0000042 magnetization
augmentation part -2.5822245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
2.6967 2.1298 1.1705 1.1705 0.8901 0.8901 0.9136 0.9136 0.8857 0.5767
0.6744
free energy = -0.425009024376E+03 energy without entropy= -0.424999905579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3317344E-04 (-0.3348383E-06)
number of electron 305.0000042 magnetization
augmentation part -2.5822224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
2.9822 2.4256 1.4011 1.4011 0.9990 0.9990 0.8485 0.8485 0.9564 0.9564
0.5758 0.7303
free energy = -0.425009057549E+03 energy without entropy= -0.424999941123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5577227E-04 (-0.9053863E-06)
number of electron 305.0000042 magnetization
augmentation part -2.5822270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
3.1622 2.5161 1.4505 1.4505 1.0063 1.0063 0.8682 0.8682 0.9735 0.9735
0.5749 0.6867 0.6867
free energy = -0.425009113322E+03 energy without entropy= -0.424999991594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1779065E-04 (-0.4606974E-06)
number of electron 305.0000042 magnetization
augmentation part -2.5821888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
3.6152 2.5647 1.4153 1.4153 0.9958 0.9958 1.0993 1.0993 0.8867 0.8867
0.7381 0.7381 0.5775 0.6220
free energy = -0.425009131112E+03 energy without entropy= -0.425000002671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1390876E-04 (-0.1092382E-06)
number of electron 305.0000042 magnetization
augmentation part -2.5821928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
4.1018 2.6235 1.6588 1.0449 1.0449 1.3264 1.3264 0.8832 0.8832 1.0924
0.9169 0.9169 0.5760 0.7083 0.7083
free energy = -0.425009145021E+03 energy without entropy= -0.425000021471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1612477E-04 (-0.2191858E-06)
number of electron 305.0000042 magnetization
augmentation part -2.5822186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
4.2442 2.6340 1.7202 1.0523 1.0523 1.1930 1.1930 1.0441 1.0441 0.8926
0.8926 1.0219 0.7681 0.7681 0.5770 0.5933
free energy = -0.425009161146E+03 energy without entropy= -0.425000038480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 18) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4029418E-05 (-0.6178941E-07)
number of electron 305.0000042 magnetization
augmentation part -2.5822186 magnetization
free energy = -0.425009165175E+03 energy without entropy= -0.425000041494E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5994 2 -88.7860 3 -88.3790 4 -88.7165 5 -88.8367
6 -88.8715 7 -88.3809 8 -88.4138 9 -88.5166 10 -88.4539
11 -88.4587 12 -88.7510 13 -88.7174 14 -89.1591 15 -89.2535
16 -88.5421 17 -88.7081 18 -88.5505 19 -88.6481 20 -88.6128
21 -89.0718 22 -88.6617 23 -89.0719 24 -89.4048 25 -88.9257
26 -88.4233 27 -88.5024 28 -88.4522 29 -88.5836 30 -88.5045
31 -88.9578 32 -88.5200 33 -88.7662 34 -88.8643 35 -89.2723
36 -88.6642 37 -88.5303 38 -88.6820 39 -90.4820 40 -90.4733
41 -76.5374 42 -76.2625 43 -75.6115 44 -75.3585 45 -75.4913
46 -76.4923 47 -75.9371 48 -76.3727 49 -75.9257 50 -75.6735
51 -76.4367 52 -76.2732 53 -75.8948 54 -75.9111 55 -76.2328
56 -54.0608 57 -53.1672 58 -36.7197 59 -37.9018 60 -36.7164
61 -37.9207 62 -36.6467 63 -36.6944 64 -39.6035 65 -39.0140
66 -39.3412 67 -40.3218 68 -39.5814 69 -40.2433 70 -40.1672
71 -39.8356 72 -40.9788 73 -40.4196 74 -40.0960 75 -39.9898
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.039 26.567 -0.000 -0.001 -0.002 -0.000 -0.002 -0.004
26.567 37.075 -0.000 -0.001 -0.003 -0.000 -0.002 -0.006
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-0.004 -0.006 -0.000 0.001 7.964 -0.000 0.001 14.860
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24829.68278-29942.59818 25110.32385 182.50495 146.35412 -169.26404
Hartree 28847.06883-25418.69581 28776.81277 69.94836 27.01947 -65.04330
E(xc) -1156.60135 -1153.83048 -1154.62653 0.40898 0.56449 -0.39370
Local -57846.09822 51339.34238-57980.45219 -224.58741 -143.30653 205.27304
n-local 1434.31727 1436.30155 1420.13046 2.18772 2.40652 -1.97423
augment -205.70034 -213.04986 -207.89309 -1.53897 -1.48752 3.07844
Kinetic 3981.38472 3809.32755 3912.78107 -30.03211 -33.75500 29.55631
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.4141888 -13.8423554 6.4368330 -1.1084758 -2.2044572 1.2325155
in kB 10.2183548 -10.5445138 4.9033039 -0.8443894 -1.6792611 0.9388775
external PRESSURE = 1.5257150 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11929 11.78397 0.68767 -0.019413 0.049312 -0.023694
0.01776 13.69509 4.77615 0.077359 0.094805 0.079435
1.91679 11.77141 2.16996 0.022256 -0.023967 -0.008005
1.91191 13.78807 3.41514 -0.057336 0.092114 -0.072329
0.00000 6.00516 4.68704 -0.229542 -0.492611 0.861231
1.91578 6.00516 3.44091 -0.140638 -0.539506 -1.027474
0.00000 7.85188 0.68394 0.133567 -0.332184 -0.664382
1.91578 7.85188 2.02538 -0.195599 0.433782 -0.169672
0.00000 9.78944 4.73287 0.152744 -0.283253 0.034813
1.91578 9.78944 3.39507 0.091754 -0.304412 0.036845
0.04073 11.72580 6.04374 -0.032327 -0.031888 0.025841
0.02011 13.84758 10.19568 0.041004 -0.388294 -0.288531
1.92804 11.78857 7.47287 0.017552 0.015798 -0.009642
1.88246 13.80508 8.80014 0.004365 -0.233355 0.252578
1.91578 6.00516 8.85954 -0.430859 1.038837 -0.262792
0.00000 7.85188 6.10257 0.007236 0.319634 -0.262311
1.91578 7.85188 7.44401 0.132757 0.005639 -0.372567
0.00000 9.78944 10.15150 0.455388 -0.370365 0.655158
1.91578 9.78944 8.81370 0.080980 0.079252 -0.335995
3.73813 11.71444 0.72522 -0.014151 0.040388 0.022100
3.87360 13.78146 4.68304 0.046489 -0.174669 -0.086428
5.78522 11.72000 2.05225 0.009304 -0.026858 0.005923
5.81000 13.65294 3.37322 -0.083460 0.157689 -0.106291
3.83155 6.00516 4.68704 -0.122175 -0.032083 1.128369
5.74733 6.00516 3.44091 0.109119 -0.061795 -0.531432
3.83155 7.85188 0.68394 -0.108247 0.267485 -0.087410
5.74733 7.85188 2.02538 0.093706 0.265848 -0.265288
3.83155 9.78944 4.73287 -0.168525 -0.389211 0.361552
5.74733 9.78944 3.39507 -0.109520 -0.047261 0.021612
3.77899 11.78473 5.98526 -0.026408 0.040811 -0.002406
3.72518 13.74794 10.25329 0.007366 -0.405506 -0.402970
5.71378 11.66910 7.24620 0.034093 -0.016584 0.017375
5.71189 13.29489 9.02023 -0.033073 -0.066332 0.117990
3.83155 6.00516 10.10567 -0.305859 -0.223198 1.031129
5.74733 6.00516 8.85954 0.379958 -0.080447 0.027405
5.74733 7.85188 7.44401 -0.153653 -0.364096 -0.331133
3.83155 9.78944 10.15150 -0.347045 -0.330952 0.369509
5.74733 9.78944 8.81370 -0.166994 0.462803 -0.614696
2.08866 16.84305 7.93033 -0.094745 0.424288 0.424058
3.94251 16.85636 5.42807 0.298476 0.247023 -0.055313
1.85697 15.22071 7.85425 -0.014419 -0.008860 -0.173067
4.01449 15.23963 5.52150 -0.016625 0.043095 0.113775
7.52331 15.01552 5.80241 0.000079 -0.083663 -0.072363
1.72564 15.15854 2.48783 0.031931 -0.094535 0.053956
0.05520 15.27791 0.15797 0.124122 0.340454 0.033986
5.83293 15.01359 2.28671 -0.014695 -0.091221 0.075617
3.70571 15.00975 0.49819 -0.116057 0.330653 0.204844
5.81237 11.75047 9.81247 -0.041210 0.086041 -0.037226
-0.12284 4.57867 5.62043 0.110436 -0.163877 0.153015
1.85796 4.50851 2.63456 -0.548881 0.347578 0.753415
1.66968 4.47405 8.19322 0.388978 0.610168 -0.371802
3.86683 4.42992 5.32010 0.592707 0.433672 -0.022398
5.61745 4.50817 2.66668 -0.051468 -0.311721 0.037480
3.58134 4.61254 0.20065 0.145655 -1.025160 -0.221154
5.88157 4.37562 8.45971 1.025144 0.210658 -0.339722
2.39717 17.49655 6.22474 0.089532 -0.013973 -0.058540
3.97483 21.22491 5.06338 -0.003749 0.007867 0.001317
2.89171 21.28487 4.89239 0.021672 0.006370 0.005074
1.54166 17.20312 5.59715 -0.105940 -0.022669 -0.072940
4.42857 22.20604 4.87179 -0.015259 -0.016467 0.006190
2.42998 18.59552 6.26248 0.002779 0.025632 0.007065
4.41175 20.48097 4.38554 -0.007059 0.020428 0.011242
4.17139 20.93029 6.10260 -0.002059 0.011501 -0.020632
0.51388 15.05330 6.53596 -0.017014 -0.014700 -0.021289
2.32899 15.25282 1.70891 -0.015147 0.009631 0.016365
7.21393 15.30682 0.99690 -0.112880 0.067624 0.230271
5.62892 15.86907 2.72845 0.006106 -0.040110 -0.014833
4.50303 15.05142 1.08441 0.138225 0.022422 0.117741
5.74678 11.80274 10.81051 -0.002295 -0.012420 -0.037656
7.29209 3.75485 5.15636 0.072373 0.345132 -0.044041
2.62975 4.16989 2.16471 0.463891 0.217491 -0.515099
1.07617 4.03338 8.79698 -0.666154 -0.952056 0.562324
3.03209 4.00067 5.54887 -0.424828 -0.035132 0.189023
5.13363 3.81338 3.16209 0.176727 0.355616 -0.126506
3.50204 3.77027 10.51982 0.198395 0.773317 0.368184
6.66288 4.17834 7.87903 -0.642090 0.119333 -0.022738
3.65001 17.31261 9.18517 -0.137594 -0.057019 -0.135934
4.01535 17.46424 3.42772 -0.013824 -0.025220 0.086970
0.42075 17.77101 8.72374 0.220759 -0.140436 -0.119500
5.61327 17.71417 6.26273 -0.196168 -0.092123 -0.092575
-----------------------------------------------------------------------------------
total drift: 0.032379 0.079682 0.016292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.0091651752 eV
energy without entropy= -425.0000414944 energy(sigma->0) = -425.00612395
d Force = 0.9102535E-01[ 0.141E-02, 0.181E+00] d Energy = 0.9401683E-01-0.299E-02
d Force =-0.8111190E+02[-0.799E+02,-0.824E+02] d Ewald =-0.8109507E+02-0.168E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3490148E-01 (-0.7030670E+00)
number of electron 305.0000014 magnetization
augmentation part -2.5814937 magnetization
free energy = -0.425044062623E+03 energy without entropy= -0.425037475922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1888400E-01 (-0.2038340E-01)
number of electron 305.0000014 magnetization
augmentation part -2.5822761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
0.8979
free energy = -0.425062946626E+03 energy without entropy= -0.425053765802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2419064E-03 (-0.4130206E-03)
number of electron 305.0000014 magnetization
augmentation part -2.5804824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.1599 1.4109
free energy = -0.425062704720E+03 energy without entropy= -0.425055483106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1751614E-03 (-0.2734362E-03)
number of electron 305.0000014 magnetization
augmentation part -2.5823232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.1458 0.9854 0.6691
free energy = -0.425062879881E+03 energy without entropy= -0.425053448053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3022857E-04 (-0.9719832E-04)
number of electron 305.0000013 magnetization
augmentation part -2.5823279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.2720 0.8016 0.8016 0.6817
free energy = -0.425062910110E+03 energy without entropy= -0.425055268268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1764301E-04 (-0.1787467E-04)
number of electron 305.0000014 magnetization
augmentation part -2.5819639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.4142 1.0844 1.0844 0.7979 0.5520
free energy = -0.425062892467E+03 energy without entropy= -0.425054870149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1473012E-04 (-0.2033969E-04)
number of electron 305.0000014 magnetization
augmentation part -2.5811917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.4300 1.0744 1.0744 0.9095 0.9095 0.5616
free energy = -0.425062907197E+03 energy without entropy= -0.425054908112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3030505E-05 (-0.1224101E-05)
number of electron 305.0000014 magnetization
augmentation part -2.5811917 magnetization
free energy = -0.425062910227E+03 energy without entropy= -0.425055045758E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5890 2 -88.7781 3 -88.3695 4 -88.7074 5 -88.8383
6 -88.8600 7 -88.3671 8 -88.4049 9 -88.5098 10 -88.4439
11 -88.4507 12 -88.7417 13 -88.7076 14 -89.1506 15 -89.2433
16 -88.5375 17 -88.6964 18 -88.5391 19 -88.6384 20 -88.6046
21 -89.0638 22 -88.6525 23 -89.0636 24 -89.4038 25 -88.9229
26 -88.4185 27 -88.4956 28 -88.4429 29 -88.5745 30 -88.4955
31 -88.9488 32 -88.5113 33 -88.7573 34 -88.8728 35 -89.2677
36 -88.6539 37 -88.5224 38 -88.6728 39 -90.4779 40 -90.4687
41 -76.5348 42 -76.2557 43 -75.6045 44 -75.3486 45 -75.4749
46 -76.4793 47 -75.9236 48 -76.3622 49 -75.9439 50 -75.6660
51 -76.4367 52 -76.2869 53 -75.9036 54 -75.9331 55 -76.2559
56 -54.0578 57 -53.1694 58 -36.7210 59 -37.9019 60 -36.7182
61 -37.9206 62 -36.6464 63 -36.6947 64 -39.5993 65 -39.0046
66 -39.3208 67 -40.3101 68 -39.5678 69 -40.2291 70 -40.2059
71 -39.7122 72 -40.8909 73 -40.4207 74 -40.1586 75 -39.9997
76 -39.9878 77 -95.9007 78 -96.1449 79 -95.7803 80 -95.8263
E-fermi : 0.7524 XC(G=0): -5.7258 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8844 2.00000
2 -20.8822 2.00000
3 -20.7537 2.00000
4 -20.5748 2.00000
5 -20.5243 2.00000
6 -20.4076 2.00000
7 -20.3034 2.00000
8 -20.2157 2.00000
9 -20.2039 2.00000
10 -20.1420 2.00000
11 -20.1138 2.00000
12 -19.8726 2.00000
13 -19.8600 2.00000
14 -19.8441 2.00000
15 -19.5627 2.00000
16 -16.2589 2.00000
17 -16.0763 2.00000
18 -15.5753 2.00000
19 -15.4682 2.00000
20 -13.1182 2.00000
21 -12.0895 2.00000
22 -10.9824 2.00000
23 -10.5707 2.00000
24 -10.4875 2.00000
25 -10.1669 2.00000
26 -10.0803 2.00000
27 -9.7974 2.00000
28 -9.6453 2.00000
29 -9.6028 2.00000
30 -9.4115 2.00000
31 -9.3386 2.00000
32 -9.2169 2.00000
33 -9.1893 2.00000
34 -9.0600 2.00000
35 -9.0100 2.00000
36 -8.9908 2.00000
37 -8.8976 2.00000
38 -8.7708 2.00000
39 -8.6044 2.00000
40 -8.5072 2.00000
41 -8.3825 2.00000
42 -8.3500 2.00000
43 -8.3038 2.00000
44 -8.2815 2.00000
45 -8.0880 2.00000
46 -7.9831 2.00000
47 -7.6217 2.00000
48 -7.5038 2.00000
49 -7.4442 2.00000
50 -7.2441 2.00000
51 -7.1996 2.00000
52 -7.1455 2.00000
53 -7.0720 2.00000
54 -6.8230 2.00000
55 -6.6746 2.00000
56 -6.6419 2.00000
57 -6.5036 2.00000
58 -6.4017 2.00000
59 -6.3550 2.00000
60 -6.3069 2.00000
61 -6.2176 2.00000
62 -6.1108 2.00000
63 -5.9776 2.00000
64 -5.8552 2.00000
65 -5.7956 2.00000
66 -5.7315 2.00000
67 -5.6770 2.00000
68 -5.6116 2.00000
69 -5.5149 2.00000
70 -5.4507 2.00000
71 -5.4255 2.00000
72 -5.2567 2.00000
73 -5.1316 2.00000
74 -5.0980 2.00000
75 -5.0644 2.00000
76 -5.0054 2.00000
77 -4.8460 2.00000
78 -4.7003 2.00000
79 -4.5727 2.00000
80 -4.5659 2.00000
81 -4.5183 2.00000
82 -4.4872 2.00000
83 -4.4835 2.00000
84 -4.4233 2.00000
85 -4.3932 2.00000
86 -4.3494 2.00000
87 -4.3291 2.00000
88 -4.2892 2.00000
89 -4.1331 2.00000
90 -4.0961 2.00000
91 -4.0560 2.00000
92 -4.0084 2.00000
93 -3.9162 2.00000
94 -3.8619 2.00000
95 -3.8159 2.00000
96 -3.7738 2.00000
97 -3.7060 2.00000
98 -3.6675 2.00000
99 -3.6340 2.00000
100 -3.6149 2.00000
101 -3.4954 2.00000
102 -3.4592 2.00000
103 -3.4248 2.00000
104 -3.3953 2.00000
105 -3.3605 2.00000
106 -3.3062 2.00000
107 -3.2579 2.00000
108 -3.2152 2.00000
109 -3.1669 2.00000
110 -3.0972 2.00000
111 -3.0155 2.00000
112 -2.9237 2.00000
113 -2.9125 2.00000
114 -2.8392 2.00000
115 -2.8173 2.00000
116 -2.7826 2.00000
117 -2.7080 2.00000
118 -2.6820 2.00000
119 -2.5851 2.00000
120 -2.5709 2.00000
121 -2.5576 2.00000
122 -2.5428 2.00000
123 -2.4962 2.00000
124 -2.4840 2.00000
125 -2.2732 2.00000
126 -2.1891 2.00000
127 -2.1628 2.00000
128 -2.0444 2.00000
129 -1.7898 2.00000
130 -1.6658 2.00000
131 -1.6163 2.00000
132 -1.5775 2.00000
133 -1.5067 2.00000
134 -1.3496 2.00000
135 -1.3044 2.00000
136 -1.1967 2.00000
137 -1.1803 2.00000
138 -1.0903 2.00000
139 -0.9977 2.00000
140 -0.9315 2.00000
141 -0.8917 2.00000
142 -0.8264 2.00000
143 -0.7659 2.00000
144 -0.7369 2.00000
145 -0.6086 2.00000
146 -0.5307 2.00000
147 -0.4006 2.00000
148 -0.1949 2.00000
149 -0.1353 2.00000
150 0.0216 2.00000
151 0.3899 2.02791
152 0.5917 1.98195
153 0.8421 0.31896
154 1.0920 -0.03726
155 1.2577 -0.00206
156 1.5897 -0.00000
157 1.7771 -0.00000
158 1.9245 -0.00000
159 1.9890 -0.00000
160 2.0516 -0.00000
161 2.1209 -0.00000
162 2.1845 -0.00000
163 2.2140 -0.00000
164 2.2262 -0.00000
165 2.4185 -0.00000
166 2.4886 -0.00000
167 2.5951 -0.00000
168 2.7328 -0.00000
169 2.7552 -0.00000
170 2.8486 -0.00000
171 2.9042 -0.00000
172 3.0152 -0.00000
173 3.1871 -0.00000
174 3.2879 -0.00000
175 3.3293 -0.00000
176 3.4189 -0.00000
177 3.5140 -0.00000
178 3.5844 -0.00000
179 3.6470 -0.00000
180 3.7018 -0.00000
181 3.7322 -0.00000
182 3.7756 -0.00000
183 3.8434 -0.00000
184 3.9350 -0.00000
185 3.9929 -0.00000
186 4.0267 -0.00000
187 4.1033 -0.00000
188 4.1678 -0.00000
189 4.1816 -0.00000
190 4.2109 -0.00000
191 4.2503 -0.00000
192 4.3241 -0.00000
193 4.3945 -0.00000
194 4.4915 -0.00000
195 4.5836 -0.00000
196 4.6260 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8826 2.00000
2 -20.8816 2.00000
3 -20.7468 2.00000
4 -20.5749 2.00000
5 -20.5220 2.00000
6 -20.4102 2.00000
7 -20.3051 2.00000
8 -20.2309 2.00000
9 -20.2042 2.00000
10 -20.1498 2.00000
11 -20.1059 2.00000
12 -19.8716 2.00000
13 -19.8487 2.00000
14 -19.8440 2.00000
15 -19.5633 2.00000
16 -16.2446 2.00000
17 -16.0796 2.00000
18 -15.6115 2.00000
19 -15.4462 2.00000
20 -13.1184 2.00000
21 -12.0894 2.00000
22 -10.5634 2.00000
23 -10.5406 2.00000
24 -10.4092 2.00000
25 -10.1441 2.00000
26 -10.1324 2.00000
27 -9.9084 2.00000
28 -9.8134 2.00000
29 -9.6584 2.00000
30 -9.6213 2.00000
31 -9.4298 2.00000
32 -9.3468 2.00000
33 -9.2428 2.00000
34 -9.1572 2.00000
35 -9.1232 2.00000
36 -9.0259 2.00000
37 -8.9201 2.00000
38 -8.8583 2.00000
39 -8.7328 2.00000
40 -8.6212 2.00000
41 -8.4654 2.00000
42 -8.4391 2.00000
43 -8.2943 2.00000
44 -8.2246 2.00000
45 -8.0394 2.00000
46 -7.8785 2.00000
47 -7.7591 2.00000
48 -7.4981 2.00000
49 -7.3356 2.00000
50 -7.2774 2.00000
51 -7.1652 2.00000
52 -7.0806 2.00000
53 -6.9682 2.00000
54 -6.8831 2.00000
55 -6.7009 2.00000
56 -6.6064 2.00000
57 -6.4290 2.00000
58 -6.3416 2.00000
59 -6.2432 2.00000
60 -6.0854 2.00000
61 -6.0726 2.00000
62 -5.9237 2.00000
63 -5.7881 2.00000
64 -5.7311 2.00000
65 -5.5807 2.00000
66 -5.5385 2.00000
67 -5.4982 2.00000
68 -5.4505 2.00000
69 -5.3220 2.00000
70 -5.2277 2.00000
71 -5.1804 2.00000
72 -5.1252 2.00000
73 -5.0490 2.00000
74 -4.9438 2.00000
75 -4.8206 2.00000
76 -4.7562 2.00000
77 -4.6938 2.00000
78 -4.6662 2.00000
79 -4.5396 2.00000
80 -4.5241 2.00000
81 -4.5120 2.00000
82 -4.5022 2.00000
83 -4.4828 2.00000
84 -4.4298 2.00000
85 -4.3985 2.00000
86 -4.2818 2.00000
87 -4.2417 2.00000
88 -4.2122 2.00000
89 -4.1440 2.00000
90 -4.1202 2.00000
91 -4.0973 2.00000
92 -4.0132 2.00000
93 -3.9631 2.00000
94 -3.9474 2.00000
95 -3.8475 2.00000
96 -3.8187 2.00000
97 -3.8139 2.00000
98 -3.7272 2.00000
99 -3.6627 2.00000
100 -3.6369 2.00000
101 -3.6087 2.00000
102 -3.5500 2.00000
103 -3.4710 2.00000
104 -3.4501 2.00000
105 -3.3846 2.00000
106 -3.2943 2.00000
107 -3.2698 2.00000
108 -3.2599 2.00000
109 -3.2086 2.00000
110 -3.1024 2.00000
111 -3.0431 2.00000
112 -3.0235 2.00000
113 -2.9907 2.00000
114 -2.9409 2.00000
115 -2.8732 2.00000
116 -2.8480 2.00000
117 -2.7646 2.00000
118 -2.7421 2.00000
119 -2.7196 2.00000
120 -2.5588 2.00000
121 -2.5314 2.00000
122 -2.4782 2.00000
123 -2.3970 2.00000
124 -2.3655 2.00000
125 -2.3317 2.00000
126 -2.2564 2.00000
127 -2.2392 2.00000
128 -2.1753 2.00000
129 -2.1282 2.00000
130 -2.0653 2.00000
131 -2.0058 2.00000
132 -1.8718 2.00000
133 -1.7795 2.00000
134 -1.7399 2.00000
135 -1.6800 2.00000
136 -1.5320 2.00000
137 -1.4771 2.00000
138 -1.3792 2.00000
139 -1.2705 2.00000
140 -1.0958 2.00000
141 -1.0692 2.00000
142 -1.0076 2.00000
143 -0.9293 2.00000
144 -0.8529 2.00000
145 -0.8414 2.00000
146 -0.7518 2.00000
147 -0.6875 2.00000
148 -0.6245 2.00000
149 -0.5460 2.00000
150 -0.3795 2.00000
151 -0.1738 2.00000
152 0.2640 2.00299
153 0.6069 1.93833
154 0.9358 -0.02850
155 1.4373 -0.00001
156 1.6420 -0.00000
157 1.7215 -0.00000
158 1.8081 -0.00000
159 2.2400 -0.00000
160 2.3199 -0.00000
161 2.4141 -0.00000
162 2.7071 -0.00000
163 2.7811 -0.00000
164 2.8444 -0.00000
165 2.9501 -0.00000
166 3.1024 -0.00000
167 3.2194 -0.00000
168 3.2264 -0.00000
169 3.2728 -0.00000
170 3.3867 -0.00000
171 3.4804 -0.00000
172 3.5114 -0.00000
173 3.5603 -0.00000
174 3.6272 -0.00000
175 3.7172 -0.00000
176 3.7909 -0.00000
177 3.8208 -0.00000
178 3.8510 -0.00000
179 3.9282 -0.00000
180 3.9390 -0.00000
181 4.0116 -0.00000
182 4.1113 -0.00000
183 4.1649 -0.00000
184 4.2096 -0.00000
185 4.2174 -0.00000
186 4.3081 -0.00000
187 4.4780 -0.00000
188 4.4862 -0.00000
189 4.5185 -0.00000
190 4.5521 -0.00000
191 4.5692 -0.00000
192 4.6476 -0.00000
193 4.6953 -0.00000
194 4.7930 -0.00000
195 4.8167 -0.00000
196 4.8241 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.8842 2.00000
2 -20.8820 2.00000
3 -20.7527 2.00000
4 -20.5766 2.00000
5 -20.5241 2.00000
6 -20.4074 2.00000
7 -20.3019 2.00000
8 -20.2159 2.00000
9 -20.2076 2.00000
10 -20.1311 2.00000
11 -20.1201 2.00000
12 -19.8744 2.00000
13 -19.8573 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24844.70870-29970.06242 25146.96358 182.60761 143.49002 -173.41576
Hartree 28871.60195-25447.32710 28806.72887 69.71769 26.40176 -66.55572
E(xc) -1156.64101 -1153.84136 -1154.59028 0.41572 0.54645 -0.42197
Local -57888.49650 51396.28333-58045.31371 -224.14891 -140.58221 210.12788
n-local 1434.31028 1436.40770 1420.28637 2.12158 2.44235 -1.95481
augment -205.51617 -213.07600 -207.99459 -1.54898 -1.44357 3.13657
Kinetic 3983.71173 3808.86758 3910.80024 -30.22264 -32.90104 30.68170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0394773 -13.3877805 6.2409795 -1.0579338 -2.0462478 1.5978877
in kB 9.9329156 -10.1982381 4.7541110 -0.8058886 -1.5587440 1.2172024
external PRESSURE = 1.4962629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.352E+02 -.286E+03 -.488E+02 0.392E+02 0.278E+03 0.652E+02 -.404E+01 0.820E+01 -.163E+02 0.116E-02 -.119E-02 0.220E-04
0.661E+02 -.384E+03 0.876E+01 -.942E+02 0.406E+03 -.177E+02 0.281E+02 -.227E+02 0.884E+01 0.424E-05 -.128E-02 -.538E-03
0.642E+02 -.467E+03 -.113E+02 -.900E+02 0.489E+03 0.220E+02 0.258E+02 -.225E+02 -.106E+02 0.954E-03 -.998E-03 0.497E-04
-.262E+01 -.508E+03 0.163E+02 0.228E+02 0.536E+03 -.317E+02 -.200E+02 -.272E+02 0.154E+02 0.147E-02 0.310E-03 0.106E-03
-.444E+02 -.400E+03 0.332E+02 0.531E+02 0.389E+03 -.623E+02 -.872E+01 0.114E+02 0.292E+02 -.310E-03 -.106E-02 -.116E-02
0.209E+02 -.440E+03 0.202E+02 -.474E+02 0.462E+03 -.231E+02 0.264E+02 -.217E+02 0.318E+01 -.369E-03 -.233E-02 -.750E-03
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0.812E+02 0.595E+03 0.491E+02 -.114E+03 -.608E+03 -.437E+02 0.324E+02 0.132E+02 -.488E+01 -.660E-03 0.743E-02 0.481E-02
-.220E+02 0.574E+03 0.271E+02 0.407E+02 -.581E+03 -.635E+02 -.185E+02 0.766E+01 0.362E+02 -.102E-02 0.639E-02 -.137E-01
-.336E+02 0.579E+03 -.645E+02 0.688E+02 -.588E+03 0.665E+02 -.347E+02 0.934E+01 -.196E+01 0.593E-02 0.176E-01 0.201E-01
-.602E+02 0.577E+03 0.110E+03 0.767E+02 -.576E+03 -.144E+03 -.165E+02 -.149E+01 0.342E+02 -.743E-02 0.281E-02 -.785E-03
-.594E-01 0.558E+03 -.319E+02 -.118E+01 -.549E+03 0.666E+02 0.139E+01 -.981E+01 -.350E+02 0.203E-02 -.152E-02 0.922E-02
0.217E+02 0.602E+03 -.425E+02 -.476E+02 -.624E+03 0.583E+02 0.269E+02 0.217E+02 -.162E+02 0.639E-02 0.117E-02 0.221E-02
0.377E+02 -.417E+03 0.288E+02 -.366E+02 0.416E+03 -.280E+02 -.993E+00 0.906E+00 -.829E+00 -.727E-04 -.463E-03 -.156E-03
-.488E+00 -.262E+03 0.139E+02 0.646E+00 0.262E+03 -.140E+02 -.159E+00 0.200E+00 0.946E-01 -.999E-04 0.301E-02 0.476E-03
0.524E+02 -.659E+02 0.122E+02 -.577E+02 0.662E+02 -.131E+02 0.539E+01 -.304E+00 0.865E+00 -.920E-04 0.736E-03 0.103E-03
0.463E+02 -.910E+02 0.398E+02 -.507E+02 0.895E+02 -.430E+02 0.427E+01 0.139E+01 0.313E+01 -.102E-04 -.168E-03 0.292E-04
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0.891E+01 -.152E+03 0.220E+01 -.879E+01 0.157E+03 -.203E+01 -.118E+00 -.546E+01 -.153E+00 -.113E-04 0.164E-03 -.296E-04
-.222E+02 -.483E+02 0.389E+02 0.244E+02 0.446E+02 -.423E+02 -.221E+01 0.375E+01 0.341E+01 0.318E-04 0.520E-03 0.610E-05
-.100E+02 -.608E+02 -.488E+02 0.110E+02 0.594E+02 0.539E+02 -.101E+01 0.147E+01 -.519E+01 -.488E-05 0.721E-03 0.172E-03
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0.315E+02 -.868E+02 -.554E+02 -.356E+02 0.873E+02 0.625E+02 0.404E+01 -.446E+00 -.693E+01 0.397E-04 -.224E-03 -.105E-04
0.180E+01 -.152E+03 -.257E+02 -.340E+01 0.159E+03 0.291E+02 0.161E+01 -.697E+01 -.338E+01 0.529E-04 -.497E-03 -.106E-03
-.501E+02 -.751E+02 -.294E+02 0.563E+02 0.757E+02 0.341E+02 -.606E+01 -.507E+00 -.457E+01 -.373E-03 -.330E-03 -.275E-03
0.482E+01 -.766E+00 -.700E+02 -.531E+01 0.104E+01 0.767E+02 0.483E+00 -.296E+00 -.669E+01 0.392E-04 -.101E-04 -.309E-03
0.177E+02 0.172E+03 0.327E+02 -.196E+02 -.178E+03 -.364E+02 0.197E+01 0.703E+01 0.355E+01 -.672E-03 -.184E-02 0.770E-04
-.501E+02 0.128E+03 0.407E+02 0.566E+02 -.130E+03 -.454E+02 -.637E+01 0.289E+01 0.439E+01 -.385E-03 -.898E-04 0.938E-04
0.495E+02 0.138E+03 -.578E+02 -.552E+02 -.143E+03 0.635E+02 0.521E+01 0.422E+01 -.537E+01 -.901E-03 -.159E-02 0.407E-03
0.656E+02 0.136E+03 -.263E+02 -.731E+02 -.140E+03 0.287E+02 0.716E+01 0.396E+01 -.219E+01 -.111E-03 -.913E-04 0.146E-02
0.313E+02 0.163E+03 -.285E+02 -.351E+02 -.168E+03 0.324E+02 0.390E+01 0.596E+01 -.390E+01 0.256E-03 -.119E-03 -.802E-04
0.543E+01 0.170E+03 0.366E+02 -.575E+01 -.176E+03 -.400E+02 0.518E+00 0.665E+01 0.370E+01 0.753E-04 -.368E-02 -.196E-02
-.516E+02 0.113E+03 0.372E+02 0.568E+02 -.115E+03 -.420E+02 -.577E+01 0.162E+01 0.478E+01 -.137E-02 -.625E-03 0.393E-03
-.116E+03 -.721E+03 -.142E+03 0.118E+03 0.722E+03 0.144E+03 -.233E+01 -.728E+00 -.204E+01 0.414E-03 -.113E-02 -.359E-03
-.743E+00 -.750E+03 0.172E+03 0.382E+00 0.751E+03 -.175E+03 0.346E+00 -.124E+01 0.279E+01 0.434E-04 -.395E-04 -.239E-03
0.119E+03 -.761E+03 -.114E+03 -.121E+03 0.762E+03 0.115E+03 0.261E+01 -.138E+01 -.135E+01 -.584E-03 -.907E-03 -.601E-03
-.127E+03 -.721E+03 -.409E+02 0.129E+03 0.722E+03 0.423E+02 -.267E+01 -.118E+01 -.146E+01 0.327E-03 0.935E-04 0.181E-03
-----------------------------------------------------------------------------------------------
-.343E+02 -.521E+01 -.291E+02 0.284E-13 0.102E-11 -.142E-12 0.343E+02 0.533E+01 0.291E+02 0.129E-01 -.341E-01 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11939 11.78400 0.68746 -0.021181 0.052184 -0.025026
0.01720 13.69473 4.77632 0.095342 0.105359 0.070209
1.91678 11.77162 2.17045 0.023407 -0.023685 -0.015457
1.91248 13.78829 3.41501 -0.069673 0.093955 -0.070183
0.00000 6.00516 4.68704 -0.220765 -0.484366 0.852501
1.91578 6.00516 3.44091 -0.143931 -0.476192 -1.001229
0.00000 7.85188 0.68394 0.133899 -0.339973 -0.670959
1.91578 7.85188 2.02538 -0.199784 0.438912 -0.165092
0.00000 9.78944 4.73287 0.152561 -0.277447 0.036367
1.91578 9.78944 3.39507 0.096341 -0.304564 0.035936
0.04089 11.72681 6.04331 -0.044939 -0.048176 0.037609
0.02005 13.84776 10.19504 0.048825 -0.351499 -0.257003
1.92738 11.78823 7.47339 0.023403 0.020698 -0.016611
1.88237 13.80514 8.79956 0.002241 -0.248515 0.261440
1.91578 6.00516 8.85954 -0.440192 1.086493 -0.249383
0.00000 7.85188 6.10257 0.006496 0.317483 -0.259823
1.91578 7.85188 7.44401 0.140574 0.008653 -0.361191
0.00000 9.78944 10.15150 0.456404 -0.370994 0.659799
1.91578 9.78944 8.81370 0.077526 0.075869 -0.335875
3.73858 11.71450 0.72524 -0.021957 0.034062 0.026951
3.87302 13.78125 4.68313 0.063339 -0.171460 -0.089819
5.78548 11.72030 2.05259 0.017898 -0.034239 -0.001856
5.81060 13.65230 3.37332 -0.100322 0.177743 -0.114174
3.83155 6.00516 4.68704 -0.124772 0.041054 1.111306
5.74733 6.00516 3.44091 0.105303 -0.031255 -0.509339
3.83155 7.85188 0.68394 -0.109676 0.272325 -0.091150
5.74733 7.85188 2.02538 0.099072 0.268506 -0.263399
3.83155 9.78944 4.73287 -0.169076 -0.391314 0.358753
5.74733 9.78944 3.39507 -0.114038 -0.047009 0.021989
3.77873 11.78508 5.98556 -0.032241 0.038758 0.001386
3.72492 13.74664 10.25256 0.008740 -0.384908 -0.386817
5.71288 11.66872 7.24672 0.049148 -0.008515 0.012559
5.71219 13.29578 9.02065 -0.038504 -0.086276 0.107728
3.83155 6.00516 10.10567 -0.310439 -0.262717 1.065364
5.74733 6.00516 8.85954 0.375200 0.063490 0.072544
5.74733 7.85188 7.44401 -0.159917 -0.366730 -0.324936
3.83155 9.78944 10.15150 -0.345428 -0.327651 0.369447
5.74733 9.78944 8.81370 -0.165338 0.459530 -0.612203
2.08913 16.84228 7.92948 -0.104279 0.433253 0.446406
3.94221 16.85638 5.42797 0.314330 0.249327 -0.065436
1.85737 15.22013 7.85410 -0.012527 0.001537 -0.184456
4.01521 15.23976 5.52114 -0.020014 0.043678 0.115033
7.52349 15.01560 5.80200 -0.005054 -0.080345 -0.072356
1.72625 15.15877 2.48773 0.029042 -0.095856 0.060401
0.05626 15.27920 0.15821 0.115421 0.308869 0.027190
5.83277 15.01377 2.28593 -0.012099 -0.107821 0.087662
3.70576 15.00900 0.49775 -0.118387 0.319586 0.194449
5.81527 11.75038 9.81260 -0.046510 0.103070 -0.028023
-0.11894 4.58172 5.62452 0.108186 -0.135862 0.216654
1.86010 4.51180 2.63621 -0.238073 0.137129 0.534445
1.66326 4.48256 8.18294 0.178328 0.396977 -0.178510
3.86843 4.44000 5.33350 0.551618 0.347555 0.011568
5.61208 4.51227 2.66486 0.049611 -0.220672 -0.088438
3.58171 4.61648 0.21278 0.144372 -1.050685 -0.257203
5.89264 4.38260 8.46404 1.030252 0.071137 -0.444509
2.39721 17.49644 6.22462 0.092812 -0.014373 -0.058933
3.97471 21.22549 5.06345 -0.001551 0.007244 0.002243
2.89148 21.28536 4.89258 0.024136 0.005704 0.005450
1.54185 17.20312 5.59733 -0.113905 -0.025663 -0.079259
4.42831 22.20682 4.87193 -0.016635 -0.019654 0.006730
2.42992 18.59523 6.26251 0.003227 0.030121 0.008379
4.41175 20.48161 4.38538 -0.009431 0.023472 0.014664
4.17146 20.93078 6.10275 -0.002975 0.012142 -0.024957
0.51365 15.05346 6.53575 -0.015170 -0.016398 -0.019231
2.32910 15.25279 1.70852 -0.011835 0.009552 0.011926
7.21415 15.30776 0.99712 -0.104623 0.063948 0.214585
5.62907 15.86917 2.72786 0.005264 -0.040216 -0.013245
4.50320 15.05083 1.08380 0.139210 0.021367 0.118215
5.74481 11.80412 10.81060 0.001325 -0.018186 -0.047571
7.30551 3.75040 5.17211 0.056748 0.305593 -0.095665
2.62768 4.18992 2.13201 0.159797 0.362061 -0.336023
1.08107 4.02770 8.79686 -0.451939 -0.791621 0.351109
3.03677 4.00862 5.57334 -0.380940 -0.004329 0.175565
5.13919 3.81266 3.15533 0.078522 0.223765 -0.027273
3.51506 3.76456 10.54401 0.196649 0.835328 0.368641
6.65032 4.19384 7.84874 -0.626355 0.116207 0.033279
3.65006 17.31235 9.18511 -0.140779 -0.058393 -0.140039
4.01548 17.46488 3.42720 -0.015479 -0.027075 0.095971
0.42051 17.77005 8.72361 0.228988 -0.143780 -0.124586
5.61329 17.71473 6.26271 -0.202824 -0.095283 -0.095212
-----------------------------------------------------------------------------------
total drift: 0.041871 0.087532 0.009101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.0629102274 eV
energy without entropy= -425.0550457580 energy(sigma->0) = -425.06028874
d Force = 0.5350276E-01[ 0.478E-01, 0.593E-01] d Energy = 0.5374505E-01-0.242E-03
d Force =-0.2420246E+02[-0.241E+02,-0.243E+02] d Ewald =-0.2420142E+02-0.104E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.053745 1 .order -0.053503 -0.059253 -0.047752
(g-gl).g = 0.606E+00 g.g = 0.515E+00 gl.gl = 0.365E+00
g(Force) = 0.515E+00 g(Stress)= 0.000E+00 ortho = 0.226E-02
gamma = 1.65748
trial = 0.11420
opt step = 0.43440 (harmonic = 0.58836) maximal distance =0.09306524
next E = -425.135198 (d E = -0.12603)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7790066E-01 (-0.5513608E+01)
number of electron 304.9999942 magnetization
augmentation part -2.5797602 magnetization
free energy = -0.424985006540E+03 energy without entropy= -0.424984548597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1556037E+00 (-0.1697280E+00)
number of electron 304.9999942 magnetization
augmentation part -2.5851604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
0.8717
free energy = -0.425140610199E+03 energy without entropy= -0.425132313172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2494684E-02 (-0.3728954E-02)
number of electron 304.9999942 magnetization
augmentation part -2.5787749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
1.2415 1.2415
free energy = -0.425138115515E+03 energy without entropy= -0.425135749398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9218708E-03 (-0.2744141E-02)
number of electron 304.9999942 magnetization
augmentation part -2.5878471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
2.0841 0.9662 0.6618
free energy = -0.425139037386E+03 energy without entropy= -0.425130872743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3656786E-03 (-0.7691517E-03)
number of electron 304.9999942 magnetization
augmentation part -2.5891317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.2192 0.7530 0.7530 0.7818
free energy = -0.425139403065E+03 energy without entropy= -0.425135674983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2255552E-03 (-0.1629451E-03)
number of electron 304.9999942 magnetization
augmentation part -2.5871995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
2.4014 1.0492 1.0492 0.7987 0.5765
free energy = -0.425139177509E+03 energy without entropy= -0.425134418038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1096292E-03 (-0.1842988E-03)
number of electron 304.9999942 magnetization
augmentation part -2.5840811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.4121 0.9781 0.9781 1.0577 1.0577 0.5680
free energy = -0.425139287139E+03 energy without entropy= -0.425134854795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2666069E-04 (-0.1164336E-04)
number of electron 304.9999942 magnetization
augmentation part -2.5845446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
2.5144 1.0350 1.0350 1.2841 1.2841 0.7004 0.5785
free energy = -0.425139313799E+03 energy without entropy= -0.425135171604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6135175E-04 (-0.1512101E-04)
number of electron 304.9999942 magnetization
augmentation part -2.5848083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.5807 1.3566 1.3566 0.8777 0.8777 0.9756 0.8209 0.5925
free energy = -0.425139375151E+03 energy without entropy= -0.425134984224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2970891E-04 (-0.1637698E-05)
number of electron 304.9999942 magnetization
augmentation part -2.5848127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
2.6409 2.0326 1.0061 1.0061 1.0715 1.0715 0.9893 0.5939 0.7006
free energy = -0.425139404860E+03 energy without entropy= -0.425135074124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3681542E-04 (-0.3459442E-05)
number of electron 304.9999942 magnetization
augmentation part -2.5847855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.7019 2.0360 1.0012 1.0012 0.9860 0.9860 0.5952 0.7814 0.8471 0.8471
free energy = -0.425139441675E+03 energy without entropy= -0.425135100241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1489372E-04 (-0.9093986E-06)
number of electron 304.9999942 magnetization
augmentation part -2.5846822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.7298 2.2654 1.2621 1.2621 0.9220 0.9220 1.0100 1.0100 0.8304 0.5951
0.6965
free energy = -0.425139456569E+03 energy without entropy= -0.425135108530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3371142E-04 (-0.4179061E-06)
number of electron 304.9999942 magnetization
augmentation part -2.5846071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
3.0815 2.5716 1.4399 1.4399 0.9579 0.9579 0.9386 0.9386 0.5934 0.8121
0.8121 0.7272
free energy = -0.425139490281E+03 energy without entropy= -0.425135150569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2121218E-04 (-0.2900060E-06)
number of electron 304.9999942 magnetization
augmentation part -2.5845958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
3.3415 2.5686 1.4919 1.4919 0.9729 0.9729 0.9886 0.9886 0.9001 0.9001
0.5937 0.7942 0.7219
free energy = -0.425139511493E+03 energy without entropy= -0.425135168332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1226241E-04 (-0.1928730E-06)
number of electron 304.9999942 magnetization
augmentation part -2.5846365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
3.8398 2.6011 1.7545 1.0340 1.0340 1.0323 1.0323 1.0818 1.0818 1.0353
0.5936 0.7058 0.8058 0.8058
free energy = -0.425139523755E+03 energy without entropy= -0.425135182372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9986179E-05 (-0.9824345E-07)
number of electron 304.9999942 magnetization
augmentation part -2.5846365 magnetization
free energy = -0.425139533741E+03 energy without entropy= -0.425135192840E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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31 -88.9232 32 -88.4864 33 -88.7319 34 -88.8982 35 -89.2536
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71 -39.3035 72 -40.6381 73 -40.4137 74 -40.3297 75 -40.0101
76 -39.8787 77 -95.8787 78 -96.1186 79 -95.7526 80 -95.8032
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.560 37.065 -0.000 -0.001 -0.003 -0.000 -0.003 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24887.12908-30047.99127 25248.96769 181.95755 134.09467 -180.95278
Hartree 28939.94011-25527.56360 28889.50623 68.95867 24.60528 -70.20058
E(xc) -1156.66924 -1153.79207 -1154.40214 0.43094 0.48848 -0.48717
Local -58007.33669 51556.80722-58225.68892 -222.15572 -132.04641 220.36496
n-local 1434.56546 1436.89833 1421.02727 1.93432 2.57999 -2.01167
augment -205.03900 -213.18775 -208.31943 -1.55934 -1.29567 3.24118
Kinetic 3989.85295 3807.20044 3904.68434 -30.55926 -30.07187 32.97798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.8031553 -12.2682201 5.1355214 -0.9928431 -1.6455276 2.9319215
in kB 8.9911384 -9.3454049 3.9120204 -0.7563054 -1.2534925 2.2334123
external PRESSURE = 1.1859180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11966 11.78407 0.68687 -0.023892 0.059629 -0.023496
0.01564 13.69373 4.77681 0.147793 0.135826 0.041857
1.91678 11.77220 2.17184 0.028642 -0.026023 -0.037958
1.91405 13.78893 3.41464 -0.111889 0.098137 -0.065029
0.00000 6.00516 4.68704 -0.194046 -0.455438 0.825911
1.91578 6.00516 3.44091 -0.154995 -0.296105 -0.921428
0.00000 7.85188 0.68394 0.134991 -0.360457 -0.688499
1.91578 7.85188 2.02538 -0.210474 0.452995 -0.151692
0.00000 9.78944 4.73287 0.152526 -0.260724 0.040492
1.91578 9.78944 3.39507 0.108666 -0.304935 0.033138
0.04134 11.72965 6.04210 -0.082362 -0.101496 0.071478
0.01987 13.84825 10.19325 0.069912 -0.246737 -0.169103
1.92555 11.78727 7.47484 0.037877 0.032237 -0.035101
1.88211 13.80531 8.79795 -0.003317 -0.290950 0.284845
1.91578 6.00516 8.85954 -0.463475 1.216383 -0.207696
0.00000 7.85188 6.10257 0.003514 0.310878 -0.252537
1.91578 7.85188 7.44401 0.163428 0.019231 -0.329780
0.00000 9.78944 10.15150 0.459559 -0.372442 0.671451
1.91578 9.78944 8.81370 0.068146 0.066484 -0.335750
3.73984 11.71468 0.72530 -0.045417 0.016943 0.041974
3.87139 13.78067 4.68339 0.109494 -0.161353 -0.098700
5.78621 11.72114 2.05356 0.034106 -0.051793 -0.024352
5.81229 13.65050 3.37358 -0.148933 0.239457 -0.137036
3.83155 6.00516 4.68704 -0.134651 0.242644 1.059687
5.74733 6.00516 3.44091 0.095717 0.051414 -0.447361
3.83155 7.85188 0.68394 -0.114546 0.285898 -0.101416
5.74733 7.85188 2.02538 0.113923 0.275838 -0.258370
3.83155 9.78944 4.73287 -0.170264 -0.396878 0.350553
5.74733 9.78944 3.39507 -0.125654 -0.046079 0.022743
3.77798 11.78605 5.98638 -0.048311 0.022846 0.010263
3.72418 13.74297 10.25049 0.008032 -0.327655 -0.344793
5.71035 11.66767 7.24815 0.087110 0.013112 -0.000513
5.71302 13.29827 9.02182 -0.047663 -0.134432 0.080687
3.83155 6.00516 10.10567 -0.320655 -0.357293 1.155058
5.74733 6.00516 8.85954 0.350459 0.498711 0.208281
5.74733 7.85188 7.44401 -0.177700 -0.373240 -0.306753
3.83155 9.78944 10.15150 -0.340588 -0.318015 0.368816
5.74733 9.78944 8.81370 -0.160990 0.450531 -0.605628
2.09044 16.84014 7.92710 -0.127611 0.455643 0.508938
3.94136 16.85642 5.42770 0.358434 0.259131 -0.094705
1.85847 15.21849 7.85369 -0.007082 0.029112 -0.216454
4.01724 15.24012 5.52012 -0.029541 0.043250 0.117556
7.52401 15.01582 5.80083 -0.018523 -0.072552 -0.073629
1.72797 15.15942 2.48744 0.022360 -0.100803 0.077790
0.05925 15.28283 0.15888 0.089827 0.218754 0.007856
5.83231 15.01426 2.28373 -0.003493 -0.154239 0.121926
3.70592 15.00692 0.49650 -0.124601 0.288403 0.164985
5.82339 11.75011 9.81295 -0.062577 0.152877 0.000924
-0.10801 4.59027 5.63598 0.073517 -0.106586 0.367150
1.86609 4.52103 2.64085 0.696513 -0.410956 -0.298374
1.64528 4.50641 8.15410 -0.363636 -0.250985 0.392832
3.87291 4.46826 5.37107 0.419493 0.093893 0.134568
5.59701 4.52377 2.65978 0.310779 0.056261 -0.432588
3.58273 4.62755 0.24681 0.135770 -1.201509 -0.359426
5.92367 4.40218 8.47618 1.287146 -0.409185 -1.018814
2.39732 17.49610 6.22429 0.101997 -0.017238 -0.060515
3.97436 21.22710 5.06363 0.002536 0.007664 0.004143
2.89084 21.28673 4.89313 0.031232 0.004093 0.006214
1.54238 17.20313 5.59782 -0.136012 -0.033657 -0.097393
4.42760 22.20900 4.87232 -0.019985 -0.028106 0.007848
2.42974 18.59442 6.26259 0.004957 0.043156 0.011795
4.41177 20.48342 4.38492 -0.015660 0.032211 0.023824
4.17165 20.93216 6.10317 -0.005159 0.014131 -0.037160
0.51300 15.05390 6.53515 -0.009928 -0.020635 -0.014000
2.32942 15.25271 1.70744 -0.002958 0.009838 0.000004
7.21477 15.31040 0.99775 -0.080892 0.054260 0.170291
5.62951 15.86946 2.72622 0.003258 -0.040273 -0.009366
4.50369 15.04916 1.08207 0.141125 0.019015 0.118436
5.73928 11.80800 10.81087 0.013078 -0.034640 -0.080406
7.34315 3.73793 5.21628 0.036828 0.242466 -0.206853
2.62187 4.24606 2.04031 -0.745373 0.725819 0.370440
1.09481 4.01177 8.79652 0.100384 -0.293463 -0.274223
3.04989 4.03091 5.64193 -0.234931 0.099735 0.120519
5.15478 3.81064 3.13639 -0.175149 -0.157499 0.243273
3.55155 3.74856 10.61183 0.189021 1.070274 0.395704
6.61509 4.23730 7.76381 -0.812721 0.161524 0.457097
3.65022 17.31163 9.18492 -0.149217 -0.062007 -0.151920
4.01586 17.46670 3.42576 -0.019289 -0.033738 0.120567
0.41985 17.76734 8.72323 0.252740 -0.157231 -0.140009
5.61334 17.71631 6.26267 -0.220730 -0.103360 -0.103094
-----------------------------------------------------------------------------------
total drift: 0.038600 0.083762 0.011234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.1395337413 eV
energy without entropy= -425.1351928400 energy(sigma->0) = -425.13808677
d Force = 0.7192903E-01[ 0.997E-02, 0.134E+00] d Energy = 0.7662351E-01-0.469E-02
d Force =-0.6653092E+02[-0.656E+02,-0.675E+02] d Ewald =-0.6649561E+02-0.353E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6069600E-01 (-0.9851119E+00)
number of electron 304.9999975 magnetization
augmentation part -2.5794341 magnetization
free energy = -0.425200219755E+03 energy without entropy= -0.425198781716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2958581E-01 (-0.3240800E-01)
number of electron 304.9999975 magnetization
augmentation part -2.5793293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
0.8581
free energy = -0.425229805569E+03 energy without entropy= -0.425225794860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1167066E-02 (-0.7060635E-03)
number of electron 304.9999975 magnetization
augmentation part -2.5810563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.2659 1.2659
free energy = -0.425228638503E+03 energy without entropy= -0.425226123861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1253981E-04 (-0.5421676E-03)
number of electron 304.9999975 magnetization
augmentation part -2.5821088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.7605 1.0767 0.7240
free energy = -0.425228625964E+03 energy without entropy= -0.425224614065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3567388E-04 (-0.1467597E-03)
number of electron 304.9999975 magnetization
augmentation part -2.5818429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
2.2188 0.7997 0.8678 0.8678
free energy = -0.425228661638E+03 energy without entropy= -0.425226074065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1116318E-04 (-0.4626918E-04)
number of electron 304.9999975 magnetization
augmentation part -2.5823533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
2.3904 1.0204 1.0204 0.7742 0.5923
free energy = -0.425228672801E+03 energy without entropy= -0.425225418221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2026708E-04 (-0.2009442E-04)
number of electron 304.9999975 magnetization
augmentation part -2.5821269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.4415 1.1260 1.1260 0.8544 0.8544 0.5587
free energy = -0.425228693068E+03 energy without entropy= -0.425225755727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3100748E-05 (-0.1231036E-05)
number of electron 304.9999975 magnetization
augmentation part -2.5821269 magnetization
free energy = -0.425228696169E+03 energy without entropy= -0.425225833343E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5565 2 -88.7483 3 -88.3397 4 -88.6734 5 -88.8491
6 -88.8253 7 -88.3219 8 -88.3818 9 -88.4916 10 -88.4138
11 -88.4260 12 -88.7171 13 -88.6776 14 -89.1245 15 -89.2177
16 -88.5270 17 -88.6611 18 -88.5028 19 -88.6083 20 -88.5820
21 -89.0325 22 -88.6234 23 -89.0336 24 -89.4125 25 -88.9167
26 -88.4132 27 -88.4771 28 -88.4146 29 -88.5468 30 -88.4684
31 -88.9267 32 -88.4850 33 -88.7343 34 -88.9243 35 -89.2613
36 -88.6226 37 -88.5006 38 -88.6448 39 -90.4478 40 -90.4357
41 -76.4866 42 -76.2047 43 -75.5810 44 -75.3172 45 -75.4027
46 -76.4502 47 -75.8555 48 -76.3352 49 -76.0000 50 -75.6160
51 -76.4283 52 -76.3444 53 -75.9298 54 -76.0012 55 -76.3108
56 -54.0261 57 -53.1727 58 -36.7232 59 -37.8651 60 -36.7232
61 -37.8932 62 -36.6448 63 -36.6954 64 -39.5728 65 -38.9639
66 -39.2161 67 -40.2787 68 -39.4884 69 -40.1934 70 -40.3170
71 -39.2785 72 -40.5976 73 -40.3530 74 -40.3042 75 -40.1967
76 -40.0027 77 -95.8860 78 -96.1178 79 -95.7707 80 -95.8148
E-fermi : 0.7952 XC(G=0): -5.7218 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8533 2.00000
2 -20.7758 2.00000
3 -20.7121 2.00000
4 -20.5543 2.00000
5 -20.5196 2.00000
6 -20.5169 2.00000
7 -20.2771 2.00000
8 -20.2423 2.00000
9 -20.2099 2.00000
10 -20.1832 2.00000
11 -20.1317 2.00000
12 -19.8512 2.00000
13 -19.7570 2.00000
14 -19.6963 2.00000
15 -19.5235 2.00000
16 -16.2425 2.00000
17 -16.0693 2.00000
18 -15.5635 2.00000
19 -15.4628 2.00000
20 -13.0831 2.00000
21 -12.0908 2.00000
22 -10.9604 2.00000
23 -10.5379 2.00000
24 -10.4759 2.00000
25 -10.1591 2.00000
26 -10.0500 2.00000
27 -9.7928 2.00000
28 -9.6448 2.00000
29 -9.5962 2.00000
30 -9.3863 2.00000
31 -9.3198 2.00000
32 -9.2279 2.00000
33 -9.1698 2.00000
34 -9.0304 2.00000
35 -9.0116 2.00000
36 -8.9857 2.00000
37 -8.8755 2.00000
38 -8.7471 2.00000
39 -8.6269 2.00000
40 -8.4891 2.00000
41 -8.4116 2.00000
42 -8.3362 2.00000
43 -8.2762 2.00000
44 -8.2375 2.00000
45 -8.0624 2.00000
46 -7.9644 2.00000
47 -7.5935 2.00000
48 -7.4933 2.00000
49 -7.4312 2.00000
50 -7.2303 2.00000
51 -7.1979 2.00000
52 -7.1115 2.00000
53 -7.0585 2.00000
54 -6.7959 2.00000
55 -6.6682 2.00000
56 -6.6331 2.00000
57 -6.4790 2.00000
58 -6.3778 2.00000
59 -6.3355 2.00000
60 -6.2856 2.00000
61 -6.1856 2.00000
62 -6.0791 2.00000
63 -5.9475 2.00000
64 -5.8374 2.00000
65 -5.7711 2.00000
66 -5.7159 2.00000
67 -5.6626 2.00000
68 -5.5962 2.00000
69 -5.5094 2.00000
70 -5.4236 2.00000
71 -5.4020 2.00000
72 -5.2391 2.00000
73 -5.1081 2.00000
74 -5.0713 2.00000
75 -5.0506 2.00000
76 -4.9750 2.00000
77 -4.8235 2.00000
78 -4.7083 2.00000
79 -4.5622 2.00000
80 -4.5410 2.00000
81 -4.5202 2.00000
82 -4.4863 2.00000
83 -4.4773 2.00000
84 -4.4205 2.00000
85 -4.3803 2.00000
86 -4.3431 2.00000
87 -4.3261 2.00000
88 -4.2778 2.00000
89 -4.1127 2.00000
90 -4.0666 2.00000
91 -4.0370 2.00000
92 -4.0150 2.00000
93 -3.9258 2.00000
94 -3.8645 2.00000
95 -3.8301 2.00000
96 -3.7847 2.00000
97 -3.7377 2.00000
98 -3.6547 2.00000
99 -3.6078 2.00000
100 -3.5813 2.00000
101 -3.4855 2.00000
102 -3.4640 2.00000
103 -3.4086 2.00000
104 -3.3728 2.00000
105 -3.3255 2.00000
106 -3.2913 2.00000
107 -3.2316 2.00000
108 -3.1819 2.00000
109 -3.1791 2.00000
110 -3.0932 2.00000
111 -3.0188 2.00000
112 -2.9245 2.00000
113 -2.8953 2.00000
114 -2.8199 2.00000
115 -2.7972 2.00000
116 -2.7558 2.00000
117 -2.6837 2.00000
118 -2.6602 2.00000
119 -2.5631 2.00000
120 -2.5476 2.00000
121 -2.5402 2.00000
122 -2.5206 2.00000
123 -2.4690 2.00000
124 -2.4625 2.00000
125 -2.2631 2.00000
126 -2.1671 2.00000
127 -2.1313 2.00000
128 -2.0201 2.00000
129 -1.7608 2.00000
130 -1.6574 2.00000
131 -1.5907 2.00000
132 -1.5498 2.00000
133 -1.4813 2.00000
134 -1.3234 2.00000
135 -1.2905 2.00000
136 -1.1824 2.00000
137 -1.1527 2.00000
138 -1.0676 2.00000
139 -0.9687 2.00000
140 -0.9045 2.00000
141 -0.8847 2.00000
142 -0.8087 2.00000
143 -0.7485 2.00000
144 -0.7233 2.00000
145 -0.5819 2.00000
146 -0.5166 2.00000
147 -0.3734 2.00000
148 -0.1702 2.00000
149 -0.1193 2.00000
150 0.0459 2.00000
151 0.4103 2.02025
152 0.6258 2.00226
153 0.8893 0.29315
154 1.1268 -0.04083
155 1.2949 -0.00233
156 1.6180 -0.00000
157 1.8053 -0.00000
158 1.9423 -0.00000
159 2.0012 -0.00000
160 2.0759 -0.00000
161 2.1355 -0.00000
162 2.2084 -0.00000
163 2.2415 -0.00000
164 2.2539 -0.00000
165 2.4400 -0.00000
166 2.5097 -0.00000
167 2.6169 -0.00000
168 2.7600 -0.00000
169 2.7735 -0.00000
170 2.8727 -0.00000
171 2.9344 -0.00000
172 3.0505 -0.00000
173 3.2102 -0.00000
174 3.3157 -0.00000
175 3.3476 -0.00000
176 3.4394 -0.00000
177 3.5372 -0.00000
178 3.6041 -0.00000
179 3.6613 -0.00000
180 3.7112 -0.00000
181 3.7565 -0.00000
182 3.8006 -0.00000
183 3.8652 -0.00000
184 3.9261 -0.00000
185 4.0026 -0.00000
186 4.0494 -0.00000
187 4.1277 -0.00000
188 4.1692 -0.00000
189 4.1911 -0.00000
190 4.2331 -0.00000
191 4.2602 -0.00000
192 4.3391 -0.00000
193 4.4151 -0.00000
194 4.5081 -0.00000
195 4.6000 -0.00000
196 4.6411 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8528 2.00000
2 -20.7724 2.00000
3 -20.7059 2.00000
4 -20.5543 2.00000
5 -20.5193 2.00000
6 -20.5187 2.00000
7 -20.2780 2.00000
8 -20.2443 2.00000
9 -20.2146 2.00000
10 -20.1776 2.00000
11 -20.1463 2.00000
12 -19.8502 2.00000
13 -19.7443 2.00000
14 -19.6962 2.00000
15 -19.5253 2.00000
16 -16.2265 2.00000
17 -16.0748 2.00000
18 -15.5999 2.00000
19 -15.4399 2.00000
20 -13.0834 2.00000
21 -12.0907 2.00000
22 -10.5401 2.00000
23 -10.5177 2.00000
24 -10.3859 2.00000
25 -10.1348 2.00000
26 -10.1120 2.00000
27 -9.9014 2.00000
28 -9.8170 2.00000
29 -9.6372 2.00000
30 -9.6022 2.00000
31 -9.4190 2.00000
32 -9.3287 2.00000
33 -9.2240 2.00000
34 -9.1489 2.00000
35 -9.1069 2.00000
36 -8.9969 2.00000
37 -8.9295 2.00000
38 -8.8247 2.00000
39 -8.6890 2.00000
40 -8.6583 2.00000
41 -8.4868 2.00000
42 -8.4188 2.00000
43 -8.3193 2.00000
44 -8.1951 2.00000
45 -7.9916 2.00000
46 -7.8682 2.00000
47 -7.7479 2.00000
48 -7.4706 2.00000
49 -7.3125 2.00000
50 -7.2443 2.00000
51 -7.1531 2.00000
52 -7.0944 2.00000
53 -6.9477 2.00000
54 -6.8804 2.00000
55 -6.6776 2.00000
56 -6.5724 2.00000
57 -6.4033 2.00000
58 -6.3128 2.00000
59 -6.2365 2.00000
60 -6.0589 2.00000
61 -6.0421 2.00000
62 -5.9034 2.00000
63 -5.7722 2.00000
64 -5.7079 2.00000
65 -5.5557 2.00000
66 -5.5127 2.00000
67 -5.4726 2.00000
68 -5.4331 2.00000
69 -5.2901 2.00000
70 -5.2128 2.00000
71 -5.1793 2.00000
72 -5.1012 2.00000
73 -5.0253 2.00000
74 -4.9315 2.00000
75 -4.8125 2.00000
76 -4.7400 2.00000
77 -4.6694 2.00000
78 -4.6416 2.00000
79 -4.5358 2.00000
80 -4.5243 2.00000
81 -4.5124 2.00000
82 -4.5087 2.00000
83 -4.4819 2.00000
84 -4.4323 2.00000
85 -4.4003 2.00000
86 -4.2420 2.00000
87 -4.2149 2.00000
88 -4.1939 2.00000
89 -4.1213 2.00000
90 -4.0894 2.00000
91 -4.0724 2.00000
92 -4.0337 2.00000
93 -3.9429 2.00000
94 -3.9240 2.00000
95 -3.8989 2.00000
96 -3.8224 2.00000
97 -3.7897 2.00000
98 -3.7241 2.00000
99 -3.7041 2.00000
100 -3.6116 2.00000
101 -3.5945 2.00000
102 -3.5342 2.00000
103 -3.4476 2.00000
104 -3.4223 2.00000
105 -3.3795 2.00000
106 -3.2943 2.00000
107 -3.2720 2.00000
108 -3.2392 2.00000
109 -3.2034 2.00000
110 -3.0849 2.00000
111 -3.0576 2.00000
112 -3.0030 2.00000
113 -2.9658 2.00000
114 -2.9221 2.00000
115 -2.8625 2.00000
116 -2.8195 2.00000
117 -2.7377 2.00000
118 -2.7226 2.00000
119 -2.6935 2.00000
120 -2.5362 2.00000
121 -2.5050 2.00000
122 -2.4565 2.00000
123 -2.3775 2.00000
124 -2.3412 2.00000
125 -2.3033 2.00000
126 -2.2347 2.00000
127 -2.2202 2.00000
128 -2.1499 2.00000
129 -2.1088 2.00000
130 -2.0366 2.00000
131 -1.9826 2.00000
132 -1.8547 2.00000
133 -1.7565 2.00000
134 -1.7202 2.00000
135 -1.6540 2.00000
136 -1.5179 2.00000
137 -1.4512 2.00000
138 -1.3617 2.00000
139 -1.2503 2.00000
140 -1.0820 2.00000
141 -1.0566 2.00000
142 -0.9871 2.00000
143 -0.9025 2.00000
144 -0.8368 2.00000
145 -0.8175 2.00000
146 -0.7353 2.00000
147 -0.6680 2.00000
148 -0.6021 2.00000
149 -0.5250 2.00000
150 -0.3581 2.00000
151 -0.1355 2.00000
152 0.2894 2.00203
153 0.6409 1.96487
154 0.9886 -0.04274
155 1.4639 -0.00002
156 1.6895 -0.00000
157 1.7444 -0.00000
158 1.8457 -0.00000
159 2.2502 -0.00000
160 2.3322 -0.00000
161 2.4368 -0.00000
162 2.7186 -0.00000
163 2.8088 -0.00000
164 2.8581 -0.00000
165 2.9795 -0.00000
166 3.1185 -0.00000
167 3.2376 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24897.45466-30071.69192 25278.86038 179.39640 131.26602 -183.59085
Hartree 28955.49479-25546.66302 28910.35811 68.84730 24.04407 -70.92592
E(xc) -1156.76566 -1153.83028 -1154.40157 0.43490 0.47222 -0.50075
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augment -204.84822 -213.16977 -208.43431 -1.54525 -1.24327 3.27919
Kinetic 3992.24580 3807.42345 3902.64113 -30.42273 -28.94303 33.48734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.1539985 -12.4666978 5.1421381 -1.2865336 -1.1740822 2.8472006
in kB 9.2583958 -9.4965967 3.9170607 -0.9800262 -0.8943655 2.1688756
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.151E+02 0.213E+03 0.358E+02 0.146E+02 -.211E+03 -.386E+02 0.245E+00 -.236E+01 0.399E+01 0.274E-03 -.676E-03 -.270E-02
-.189E+02 0.193E+03 -.340E+02 0.164E+02 -.191E+03 0.343E+02 0.288E+01 -.137E+01 -.143E+00 0.760E-03 -.530E-02 -.426E-02
0.280E+02 0.180E+03 0.183E+02 -.268E+02 -.180E+03 -.175E+02 -.137E+01 -.547E+00 -.111E+01 -.331E-03 -.457E-02 -.109E-02
0.260E+02 0.130E+03 0.322E+01 -.256E+02 -.130E+03 -.398E+01 -.769E+00 -.121E+00 0.113E+01 -.148E-03 -.197E-02 -.807E-03
0.392E+01 0.161E+03 0.426E+02 -.380E+01 -.163E+03 -.430E+02 -.281E+00 0.225E+01 -.199E+00 -.655E-04 -.222E-02 -.792E-03
0.380E+01 -.407E+03 -.369E+02 -.296E+01 0.407E+03 0.317E+02 -.933E+00 0.300E+00 0.558E+01 -.476E-03 0.213E-02 0.187E-02
-.116E+02 -.400E+03 0.227E+02 0.682E+01 0.398E+03 -.194E+02 0.504E+01 0.156E+01 -.336E+01 0.127E-02 0.170E-02 0.112E-02
0.983E+01 -.295E+03 0.209E+01 -.128E+02 0.287E+03 -.177E+02 0.297E+01 0.767E+01 0.155E+02 -.444E-03 0.257E-02 -.281E-02
-.354E+02 -.286E+03 -.486E+02 0.394E+02 0.278E+03 0.649E+02 -.410E+01 0.822E+01 -.162E+02 0.183E-02 0.383E-02 0.288E-02
0.660E+02 -.385E+03 0.879E+01 -.940E+02 0.407E+03 -.177E+02 0.280E+02 -.227E+02 0.889E+01 -.541E-03 0.914E-03 -.921E-03
0.642E+02 -.467E+03 -.114E+02 -.899E+02 0.490E+03 0.220E+02 0.257E+02 -.226E+02 -.106E+02 0.101E-02 0.765E-03 0.743E-03
-.233E+01 -.509E+03 0.160E+02 0.225E+02 0.536E+03 -.314E+02 -.201E+02 -.271E+02 0.154E+02 0.280E-02 0.106E-01 -.510E-03
-.443E+02 -.400E+03 0.332E+02 0.529E+02 0.389E+03 -.623E+02 -.862E+01 0.114E+02 0.292E+02 -.821E-04 0.146E-03 0.949E-03
0.206E+02 -.440E+03 0.207E+02 -.470E+02 0.462E+03 -.239E+02 0.263E+02 -.216E+02 0.326E+01 -.224E-02 0.833E-02 0.215E-02
-.641E+01 0.297E+02 0.431E+02 0.104E+02 -.473E+02 -.628E+02 -.402E+01 0.177E+02 0.198E+02 0.276E-02 0.119E-02 -.102E-02
-.762E+01 0.552E+03 -.528E+02 0.148E+02 -.541E+03 0.854E+02 -.711E+01 -.114E+02 -.323E+02 0.328E-02 0.185E-02 0.112E-01
0.780E+02 0.602E+03 0.434E+02 -.106E+03 -.620E+03 -.355E+02 0.290E+02 0.170E+02 -.810E+01 0.120E-01 0.350E-02 0.995E-03
-.218E+02 0.574E+03 0.222E+02 0.363E+02 -.580E+03 -.592E+02 -.148E+02 0.599E+01 0.374E+02 -.679E-02 0.803E-02 -.129E-01
-.333E+02 0.579E+03 -.625E+02 0.676E+02 -.588E+03 0.642E+02 -.341E+02 0.935E+01 -.149E+01 0.112E-01 0.234E-01 0.202E-01
-.606E+02 0.577E+03 0.107E+03 0.757E+02 -.574E+03 -.142E+03 -.149E+02 -.293E+01 0.345E+02 -.261E-02 0.119E-01 -.341E-02
0.110E+01 0.555E+03 -.221E+02 -.339E+01 -.543E+03 0.552E+02 0.246E+01 -.125E+02 -.332E+02 0.169E-02 -.178E-01 0.525E-02
0.189E+02 0.606E+03 -.520E+02 -.398E+02 -.630E+03 0.720E+02 0.218E+02 0.235E+02 -.206E+02 0.251E-01 -.208E-02 -.176E-01
0.378E+02 -.417E+03 0.288E+02 -.367E+02 0.416E+03 -.281E+02 -.103E+01 0.955E+00 -.812E+00 0.100E-02 0.220E-02 0.151E-02
-.479E+00 -.262E+03 0.138E+02 0.637E+00 0.262E+03 -.139E+02 -.156E+00 0.222E+00 0.970E-01 0.532E-03 0.178E-02 0.123E-02
0.524E+02 -.659E+02 0.122E+02 -.577E+02 0.662E+02 -.130E+02 0.539E+01 -.301E+00 0.862E+00 0.677E-04 0.426E-03 0.253E-03
0.463E+02 -.911E+02 0.398E+02 -.506E+02 0.897E+02 -.430E+02 0.427E+01 0.139E+01 0.312E+01 -.153E-03 0.539E-03 0.198E-03
-.218E+02 -.865E+02 0.114E+02 0.241E+02 0.914E+02 -.124E+02 -.226E+01 -.488E+01 0.956E+00 0.736E-04 0.218E-03 0.328E-03
0.897E+01 -.152E+03 0.216E+01 -.886E+01 0.157E+03 -.199E+01 -.112E+00 -.546E+01 -.159E+00 0.107E-03 0.629E-03 0.474E-03
-.222E+02 -.484E+02 0.389E+02 0.244E+02 0.447E+02 -.423E+02 -.221E+01 0.374E+01 0.341E+01 0.188E-03 0.380E-03 0.125E-03
-.100E+02 -.609E+02 -.488E+02 0.110E+02 0.594E+02 0.539E+02 -.101E+01 0.147E+01 -.518E+01 0.166E-03 0.409E-03 0.407E-03
-.299E+02 -.577E+02 -.466E+02 0.350E+02 0.582E+02 0.525E+02 -.510E+01 -.488E+00 -.595E+01 0.851E-04 0.371E-03 0.447E-03
-.305E+02 -.855E+02 0.506E+02 0.350E+02 0.864E+02 -.567E+02 -.455E+01 -.939E+00 0.616E+01 0.150E-03 0.447E-03 -.200E-03
0.314E+02 -.868E+02 -.549E+02 -.355E+02 0.872E+02 0.618E+02 0.400E+01 -.420E+00 -.682E+01 0.107E-03 0.895E-03 -.629E-04
0.173E+01 -.152E+03 -.257E+02 -.332E+01 0.159E+03 0.291E+02 0.160E+01 -.697E+01 -.338E+01 -.666E-04 0.103E-02 0.316E-03
-.500E+02 -.750E+02 -.291E+02 0.561E+02 0.755E+02 0.337E+02 -.604E+01 -.492E+00 -.453E+01 -.518E-03 0.661E-03 -.348E-03
0.605E+01 -.121E+01 -.699E+02 -.663E+01 0.150E+01 0.765E+02 0.597E+00 -.326E+00 -.666E+01 -.272E-04 -.563E-05 -.703E-04
0.153E+02 0.174E+03 0.308E+02 -.170E+02 -.182E+03 -.343E+02 0.169E+01 0.734E+01 0.327E+01 -.707E-03 -.138E-02 0.124E-03
-.415E+02 0.120E+03 0.444E+02 0.462E+02 -.121E+03 -.488E+02 -.535E+01 0.199E+01 0.474E+01 -.138E-02 0.107E-02 0.164E-02
0.429E+02 0.141E+03 -.581E+02 -.471E+02 -.146E+03 0.628E+02 0.436E+01 0.427E+01 -.510E+01 -.513E-03 -.975E-04 -.508E-03
0.629E+02 0.136E+03 -.284E+02 -.697E+02 -.140E+03 0.309E+02 0.678E+01 0.386E+01 -.246E+01 -.489E-03 0.322E-03 0.148E-02
0.293E+02 0.166E+03 -.292E+02 -.332E+02 -.172E+03 0.333E+02 0.375E+01 0.639E+01 -.395E+01 -.760E-04 0.215E-03 0.891E-03
0.161E+01 0.173E+03 0.352E+02 -.159E+01 -.180E+03 -.386E+02 0.154E+00 0.717E+01 0.349E+01 0.191E-03 -.400E-03 -.556E-03
-.428E+02 0.110E+03 0.457E+02 0.475E+02 -.112E+03 -.514E+02 -.501E+01 0.134E+01 0.575E+01 -.281E-02 0.492E-03 0.205E-02
-.116E+03 -.721E+03 -.143E+03 0.118E+03 0.722E+03 0.145E+03 -.229E+01 -.700E+00 -.200E+01 -.157E-02 0.478E-02 -.161E-02
-.764E+00 -.751E+03 0.173E+03 0.398E+00 0.752E+03 -.175E+03 0.352E+00 -.123E+01 0.279E+01 0.100E-02 0.416E-02 0.784E-03
0.120E+03 -.762E+03 -.114E+03 -.122E+03 0.763E+03 0.115E+03 0.257E+01 -.133E+01 -.133E+01 0.197E-02 0.330E-02 -.198E-03
-.127E+03 -.722E+03 -.412E+02 0.130E+03 0.723E+03 0.426E+02 -.262E+01 -.115E+01 -.144E+01 -.215E-02 0.348E-02 0.118E-02
-----------------------------------------------------------------------------------------------
-.321E+02 -.501E+01 -.299E+02 0.853E-13 0.682E-12 0.426E-13 0.321E+02 0.506E+01 0.299E+02 0.467E-01 0.373E-01 0.168E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11955 11.78460 0.68645 -0.018979 0.049062 -0.019437
0.01636 13.69454 4.77734 0.129004 0.106883 0.005518
1.91703 11.77218 2.17201 0.019248 -0.018555 -0.040385
1.91366 13.79000 3.41394 -0.097986 0.057473 -0.034904
0.00000 6.00516 4.68704 -0.185632 -0.487112 0.851049
1.91578 6.00516 3.44091 -0.162022 -0.315390 -0.931560
0.00000 7.85188 0.68394 0.134495 -0.368458 -0.696531
1.91578 7.85188 2.02538 -0.216033 0.454832 -0.148304
0.00000 9.78944 4.73287 0.152135 -0.257640 0.042731
1.91578 9.78944 3.39507 0.114511 -0.305039 0.031901
0.04079 11.72980 6.04228 -0.078909 -0.099387 0.070629
0.02041 13.84630 10.19115 0.058790 -0.098342 -0.053524
1.92521 11.78720 7.47505 0.033203 0.023477 -0.037012
1.88198 13.80287 8.79982 -0.005539 -0.211383 0.193516
1.91578 6.00516 8.85954 -0.484354 1.203727 -0.201701
0.00000 7.85188 6.10257 0.003777 0.307751 -0.251903
1.91578 7.85188 7.44401 0.171104 0.020902 -0.319590
0.00000 9.78944 10.15150 0.460909 -0.370474 0.677373
1.91578 9.78944 8.81370 0.066292 0.063655 -0.337424
3.73990 11.71488 0.72568 -0.043372 0.002740 0.044311
3.87174 13.77907 4.68263 0.099988 -0.090979 -0.074393
5.78677 11.72100 2.05370 0.034209 -0.041149 -0.025749
5.81161 13.65191 3.37249 -0.126289 0.191451 -0.105258
3.83155 6.00516 4.68704 -0.128970 0.314574 1.034138
5.74733 6.00516 3.44091 0.096186 0.066247 -0.441263
3.83155 7.85188 0.68394 -0.112830 0.285323 -0.100650
5.74733 7.85188 2.02538 0.121969 0.279638 -0.253449
3.83155 9.78944 4.73287 -0.170732 -0.399001 0.348030
5.74733 9.78944 3.39507 -0.130702 -0.046256 0.021399
3.77730 11.78660 5.98677 -0.038169 0.009448 0.013047
3.72399 13.73884 10.24678 0.011904 -0.168441 -0.185495
5.71019 11.66741 7.24867 0.080110 0.017694 -0.004476
5.71291 13.29802 9.02294 -0.038318 -0.125112 0.037282
3.83155 6.00516 10.10567 -0.335064 -0.524300 1.253232
5.74733 6.00516 8.85954 0.377267 0.478701 0.204157
5.74733 7.85188 7.44401 -0.184901 -0.374760 -0.296228
3.83155 9.78944 10.15150 -0.339866 -0.314014 0.367634
5.74733 9.78944 8.81370 -0.158911 0.444595 -0.607638
2.08982 16.84328 7.93062 -0.095793 0.314017 0.356955
3.94413 16.85866 5.42679 0.261388 0.159748 -0.073562
1.85881 15.21815 7.85168 -0.003162 0.030593 -0.153793
4.01771 15.24062 5.52077 -0.025105 0.034614 0.082018
7.52404 15.01527 5.79978 -0.014804 -0.041510 -0.038822
1.72878 15.15879 2.48800 0.020703 -0.059669 0.045807
0.06109 15.28602 0.15919 0.037886 0.098181 0.014460
5.83212 15.01311 2.28399 -0.004786 -0.104859 0.106556
3.70490 15.00865 0.49747 -0.080231 0.160472 0.085287
5.82577 11.75132 9.81309 -0.066011 0.128767 0.003930
-0.10345 4.59242 5.64325 0.062311 -0.044450 0.359365
1.87423 4.52081 2.63995 0.608862 -0.329330 -0.260293
1.63570 4.51282 8.14712 -0.378518 -0.317282 0.456719
3.87812 4.47922 5.38573 0.159793 -0.099117 0.248855
5.59427 4.52839 2.65423 0.255388 -0.052437 -0.379461
3.58427 4.62119 0.25594 0.163406 -0.375071 -0.100699
5.94589 4.40569 8.47178 0.829990 -0.275599 -0.641748
2.39823 17.49584 6.22365 0.066335 -0.013282 -0.042087
3.97425 21.22774 5.06373 0.001420 0.005898 0.002490
2.89087 21.28726 4.89339 0.025945 0.003517 0.005507
1.54140 17.20285 5.59716 -0.094168 -0.023591 -0.070244
4.42717 22.20954 4.87252 -0.016146 -0.021085 0.006312
2.42972 18.59450 6.26273 0.003292 0.037857 0.004321
4.41164 20.48434 4.38496 -0.013798 0.028520 0.020395
4.17168 20.93278 6.10300 -0.004191 0.012014 -0.030442
0.51268 15.05389 6.53481 -0.008878 -0.015213 -0.016086
2.32950 15.25277 1.70706 -0.004274 0.007052 0.003135
7.21430 15.31182 0.99944 -0.027683 0.039514 0.077273
5.62970 15.86921 2.72554 0.004522 -0.050934 -0.015971
4.50508 15.04873 1.08247 0.087942 0.009494 0.074627
5.73741 11.80910 10.81028 0.014455 -0.038013 -0.065139
7.35699 3.73553 5.23037 0.030248 0.209253 -0.236469
2.61337 4.27247 2.01055 -0.643466 0.659581 0.335016
1.10060 4.00352 8.79405 0.139625 -0.221324 -0.339401
3.05259 4.03977 5.66762 0.015774 0.235692 0.034062
5.15888 3.80856 3.13168 -0.120806 -0.071697 0.180837
3.56628 3.75201 10.63960 0.166477 0.410901 0.022969
6.59544 4.25430 7.73723 -0.375926 0.056681 0.097142
3.64900 17.31084 9.18355 -0.100114 -0.041915 -0.104113
4.01583 17.46706 3.42627 -0.012929 -0.024890 0.090685
0.42179 17.76502 8.72189 0.180738 -0.113699 -0.101888
5.61145 17.71598 6.26177 -0.153232 -0.069779 -0.073577
-----------------------------------------------------------------------------------
total drift: 0.035496 0.092041 0.015984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.2286961685 eV
energy without entropy= -425.2258333428 energy(sigma->0) = -425.22774189
d Force = 0.8911616E-01[ 0.689E-01, 0.109E+00] d Energy = 0.8916243E-01-0.463E-04
d Force =-0.1651530E+02[-0.164E+02,-0.166E+02] d Ewald =-0.1651762E+02 0.231E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.089162 1 .order -0.089116 -0.109300 -0.068932
(g-gl).g = 0.332E+00 g.g = 0.593E+00 gl.gl = 0.515E+00
g(Force) = 0.593E+00 g(Stress)= 0.000E+00 ortho = 0.311E-01
gamma = 0.64541
trial = 0.17824
opt step = 0.48259 (harmonic = 0.48259) maximal distance =0.07518301
next E = -425.287503 (d E = -0.14797)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1989526E-01 (-0.2861805E+01)
number of electron 305.0000059 magnetization
augmentation part -2.5738334 magnetization
free energy = -0.425208797806E+03 energy without entropy= -0.425211035558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8617335E-01 (-0.9404001E-01)
number of electron 305.0000058 magnetization
augmentation part -2.5746080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
0.8472
free energy = -0.425294971156E+03 energy without entropy= -0.425292786975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3685702E-02 (-0.1982888E-02)
number of electron 305.0000058 magnetization
augmentation part -2.5768471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.2635 1.2635
free energy = -0.425291285454E+03 energy without entropy= -0.425291655282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4606811E-04 (-0.1770561E-02)
number of electron 305.0000058 magnetization
augmentation part -2.5806977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.7334 1.0681 0.7090
free energy = -0.425291239386E+03 energy without entropy= -0.425289284771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4483389E-04 (-0.4123490E-03)
number of electron 305.0000058 magnetization
augmentation part -2.5804789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.2138 0.8762 0.8762 0.7983
free energy = -0.425291284220E+03 energy without entropy= -0.425291412457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5798219E-04 (-0.1444090E-03)
number of electron 305.0000058 magnetization
augmentation part -2.5806797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.3940 1.0106 1.0106 0.7614 0.6200
free energy = -0.425291342202E+03 energy without entropy= -0.425290503793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6627394E-04 (-0.5489392E-04)
number of electron 305.0000058 magnetization
augmentation part -2.5802026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.4515 1.1290 1.1290 0.8948 0.8948 0.5690
free energy = -0.425291408476E+03 energy without entropy= -0.425291132547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1625047E-04 (-0.4085476E-05)
number of electron 305.0000058 magnetization
augmentation part -2.5801964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.5675 1.3976 1.3976 0.9511 0.9511 0.8256 0.5798
free energy = -0.425291424727E+03 energy without entropy= -0.425291235425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3051808E-04 (-0.7019559E-05)
number of electron 305.0000058 magnetization
augmentation part -2.5800092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.5515 1.4674 1.4674 0.8686 0.8686 0.8441 0.8441 0.6089
free energy = -0.425291455245E+03 energy without entropy= -0.425291083417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1061335E-04 (-0.8103253E-06)
number of electron 305.0000058 magnetization
augmentation part -2.5800526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.5925 2.0314 1.1394 1.1394 0.9810 0.9810 0.9700 0.6019 0.7689
free energy = -0.425291465858E+03 energy without entropy= -0.425291164763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1813781E-04 (-0.1419944E-05)
number of electron 305.0000058 magnetization
augmentation part -2.5800755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.6620 1.9979 1.1324 1.1324 0.9301 0.9301 0.9417 0.6092 0.7193 0.7193
free energy = -0.425291483996E+03 energy without entropy= -0.425291177269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5204882E-05 (-0.4500172E-06)
number of electron 305.0000058 magnetization
augmentation part -2.5800755 magnetization
free energy = -0.425291489201E+03 energy without entropy= -0.425291187957E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5515 2 -88.7361 3 -88.3353 4 -88.6599 5 -88.8605
6 -88.8253 7 -88.3114 8 -88.3851 9 -88.4930 10 -88.4112
11 -88.4228 12 -88.7203 13 -88.6735 14 -89.1212 15 -89.2204
16 -88.5315 17 -88.6561 18 -88.4955 19 -88.6039 20 -88.5830
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.558 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.558 37.063 0.000 -0.001 -0.003 0.000 -0.003 -0.006
0.000 0.000 4.268 0.000 -0.000 7.959 0.000 -0.000
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0.000 0.000 7.959 0.000 -0.000 14.849 0.000 -0.000
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-0.004 -0.006 -0.000 0.001 7.962 -0.000 0.001 14.856
total augmentation occupancy for first ion, spin component: 1
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0.024 -0.026 -0.005 -0.043 -0.641 0.001 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24915.06769-30112.28485 25329.56917 174.76492 125.77404 -186.07112
Hartree 28981.74284-25578.85199 28945.13847 68.61338 23.08538 -71.83489
E(xc) -1156.89172 -1153.85919 -1154.36445 0.43889 0.44156 -0.51574
Local -58083.66379 51673.15271-58355.91327 -215.70676 -123.84087 225.95404
n-local 1435.30447 1435.26686 1420.98713 1.73374 2.12845 -1.96381
augment -204.54042 -213.16084 -208.64476 -1.51512 -1.14520 3.31712
Kinetic 3996.16181 3807.69202 3899.02662 -30.07841 -26.79630 33.93043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.5413745 -12.6847975 5.1593964 -1.7493532 -0.3529457 2.8160148
in kB 9.5534823 -9.6627358 3.9302073 -1.3325824 -0.2688590 2.1451195
external PRESSURE = 1.2736513 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11937 11.78552 0.68575 -0.010385 0.031894 -0.013083
0.01757 13.69591 4.77825 0.097677 0.049141 -0.060396
1.91745 11.77216 2.17231 0.003598 -0.005281 -0.044444
1.91298 13.79183 3.41276 -0.070832 -0.016577 0.016472
0.00000 6.00516 4.68704 -0.170673 -0.539400 0.894473
1.91578 6.00516 3.44091 -0.173625 -0.350378 -0.946050
0.00000 7.85188 0.68394 0.133409 -0.380987 -0.709343
1.91578 7.85188 2.02538 -0.224831 0.457916 -0.142036
0.00000 9.78944 4.73287 0.151426 -0.252103 0.046647
1.91578 9.78944 3.39507 0.123507 -0.305174 0.030046
0.03985 11.73005 6.04259 -0.070939 -0.096282 0.065828
0.02133 13.84298 10.18757 0.039852 0.141777 0.130369
1.92464 11.78708 7.47543 0.024305 0.009043 -0.037213
1.88177 13.79871 8.80301 -0.011290 -0.069358 0.033336
1.91578 6.00516 8.85954 -0.519800 1.179604 -0.192853
0.00000 7.85188 6.10257 0.003562 0.302852 -0.250566
1.91578 7.85188 7.44401 0.183965 0.025085 -0.302898
0.00000 9.78944 10.15150 0.463176 -0.366642 0.686745
1.91578 9.78944 8.81370 0.063108 0.059155 -0.340245
3.74001 11.71524 0.72633 -0.040802 -0.020837 0.050183
3.87235 13.77635 4.68134 0.086659 0.025683 -0.029569
5.78772 11.72076 2.05393 0.034002 -0.022376 -0.028107
5.81046 13.65433 3.37064 -0.088646 0.109545 -0.044169
3.83155 6.00516 4.68704 -0.121952 0.433123 0.989786
5.74733 6.00516 3.44091 0.095812 0.089184 -0.431293
3.83155 7.85188 0.68394 -0.110103 0.284742 -0.098500
5.74733 7.85188 2.02538 0.134903 0.286267 -0.244747
3.83155 9.78944 4.73287 -0.171503 -0.402164 0.343741
5.74733 9.78944 3.39507 -0.138460 -0.046455 0.019191
3.77613 11.78753 5.98743 -0.021004 -0.012783 0.018538
3.72366 13.73179 10.24044 0.011288 0.085384 0.072275
5.70992 11.66695 7.24954 0.067298 0.026254 -0.009593
5.71273 13.29757 9.02485 -0.026428 -0.114082 -0.032190
3.83155 6.00516 10.10567 -0.354740 -0.786156 1.404676
5.74733 6.00516 8.85954 0.427089 0.434364 0.196345
5.74733 7.85188 7.44401 -0.197191 -0.376489 -0.278430
3.83155 9.78944 10.15150 -0.338744 -0.306644 0.365435
5.74733 9.78944 8.81370 -0.155795 0.434829 -0.611009
2.08875 16.84866 7.93663 -0.041599 0.056775 0.103816
3.94888 16.86249 5.42523 0.092747 -0.012769 -0.047277
1.85938 15.21757 7.84825 0.002386 0.036172 -0.047017
4.01852 15.24148 5.52187 -0.016665 0.022826 0.022245
7.52409 15.01434 5.79798 -0.008870 0.011719 0.020905
1.73016 15.15771 2.48897 0.018500 0.011276 -0.009574
0.06425 15.29145 0.15971 -0.048846 -0.096454 0.028989
5.83179 15.01114 2.28443 -0.006668 -0.020075 0.077946
3.70317 15.01161 0.49913 -0.001840 -0.044198 -0.038152
5.82984 11.75340 9.81332 -0.071212 0.087331 0.011048
-0.09567 4.59610 5.65567 0.038123 0.054604 0.342168
1.88813 4.52043 2.63841 0.574682 -0.225351 -0.288238
1.61933 4.52376 8.13520 -0.417765 -0.452838 0.589442
3.88703 4.49793 5.41075 -0.250604 -0.411094 0.449971
5.58959 4.53627 2.64476 0.167258 -0.238999 -0.289067
3.58689 4.61034 0.27154 0.151726 1.221067 0.416665
5.98383 4.41170 8.46426 0.198738 -0.080850 -0.007706
2.39980 17.49538 6.22255 0.005943 -0.006802 -0.010226
3.97408 21.22884 5.06391 -0.000807 0.004629 0.000243
2.89094 21.28817 4.89381 0.017225 0.003046 0.004474
1.53973 17.20236 5.59603 -0.023642 -0.006471 -0.024756
4.42644 22.21046 4.87288 -0.009795 -0.008899 0.003876
2.42968 18.59464 6.26295 0.000604 0.029557 -0.008311
4.41141 20.48592 4.38502 -0.010627 0.022633 0.014671
4.17172 20.93384 6.10272 -0.002547 0.008826 -0.018825
0.51213 15.05386 6.53424 -0.007294 -0.005674 -0.019883
2.32965 15.25286 1.70640 -0.006660 0.002674 0.008940
7.21349 15.31424 1.00233 0.061837 0.016262 -0.077875
5.63001 15.86880 2.72440 0.006542 -0.068193 -0.026741
4.50745 15.04799 1.08315 -0.003462 -0.005099 0.001033
5.73421 11.81097 10.80926 0.016759 -0.043489 -0.039712
7.38062 3.73144 5.25444 0.024099 0.162761 -0.279667
2.59886 4.31757 1.95974 -0.578156 0.581211 0.362332
1.11051 3.98944 8.78982 0.221365 -0.070595 -0.479011
3.05719 4.05491 5.71147 0.416577 0.456741 -0.118622
5.16587 3.80501 3.12363 -0.030958 0.080446 0.072745
3.59145 3.75791 10.68701 0.176997 -0.922844 -0.669148
6.56190 4.28334 7.69184 0.219716 -0.079774 -0.510524
3.64690 17.30948 9.18121 -0.015917 -0.008382 -0.024160
4.01578 17.46767 3.42716 -0.002029 -0.010173 0.041054
0.42509 17.76105 8.71960 0.054051 -0.035155 -0.033904
5.60824 17.71543 6.26023 -0.036808 -0.012053 -0.021520
-----------------------------------------------------------------------------------
total drift: 0.032612 0.072483 0.017263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.2914892010 eV
energy without entropy= -425.2911879571 energy(sigma->0) = -425.29138879
d Force = 0.6313480E-01[ 0.856E-02, 0.118E+00] d Energy = 0.6279303E-01 0.342E-03
d Force =-0.2771971E+02[-0.274E+02,-0.280E+02] d Ewald =-0.2772886E+02 0.915E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3925902E-01 (-0.9805416E+00)
number of electron 305.0000123 magnetization
augmentation part -2.5767802 magnetization
free energy = -0.425330743019E+03 energy without entropy= -0.425330339037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2846018E-01 (-0.3228162E-01)
number of electron 305.0000123 magnetization
augmentation part -2.5765986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
0.8527
free energy = -0.425359203197E+03 energy without entropy= -0.425358676889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1160982E-02 (-0.1013827E-02)
number of electron 305.0000123 magnetization
augmentation part -2.5785026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
1.1570 1.1570
free energy = -0.425358042215E+03 energy without entropy= -0.425357816808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3218007E-03 (-0.2976901E-03)
number of electron 305.0000123 magnetization
augmentation part -2.5794398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.9553 0.9564 0.9564
free energy = -0.425357720414E+03 energy without entropy= -0.425357428431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1543681E-03 (-0.1480362E-03)
number of electron 305.0000123 magnetization
augmentation part -2.5792362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.3332 0.9396 0.9647 0.9647
free energy = -0.425357874782E+03 energy without entropy= -0.425357711670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.6025053E-05 (-0.6204714E-04)
number of electron 305.0000123 magnetization
augmentation part -2.5796982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.4013 1.0469 1.0469 0.8201 0.8201
free energy = -0.425357868757E+03 energy without entropy= -0.425357642044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2417421E-04 (-0.2069616E-04)
number of electron 305.0000123 magnetization
augmentation part -2.5797423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.4645 1.1221 1.1221 0.7418 0.8201 0.8201
free energy = -0.425357892931E+03 energy without entropy= -0.425357756706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3565918E-05 (-0.7763693E-06)
number of electron 305.0000123 magnetization
augmentation part -2.5797423 magnetization
free energy = -0.425357896497E+03 energy without entropy= -0.425357684548E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5519 2 -88.7333 3 -88.3366 4 -88.6582 5 -88.8713
6 -88.8371 7 -88.3105 8 -88.3920 9 -88.4955 10 -88.4139
11 -88.4242 12 -88.7247 13 -88.6758 14 -89.1209 15 -89.2274
16 -88.5361 17 -88.6584 18 -88.4956 19 -88.6054 20 -88.5843
21 -89.0155 22 -88.6183 23 -89.0206 24 -89.4397 25 -88.9247
26 -88.4309 27 -88.4811 28 -88.4164 29 -88.5450 30 -88.4698
31 -88.9351 32 -88.4826 33 -88.7397 34 -88.9755 35 -89.2764
36 -88.6184 37 -88.5031 38 -88.6425 39 -90.4083 40 -90.3929
41 -76.3865 42 -76.1300 43 -75.5733 44 -75.3152 45 -75.3616
46 -76.4795 47 -75.7950 48 -76.3461 49 -76.0096 50 -75.5655
51 -76.3963 52 -76.3681 53 -75.9183 54 -76.0137 55 -76.2802
56 -53.9719 57 -53.1724 58 -36.7298 59 -37.7720 60 -36.7320
61 -37.8254 62 -36.6543 63 -36.7055 64 -39.5409 65 -38.9420
66 -39.1408 67 -40.3094 68 -39.3990 69 -40.2192 70 -40.3224
71 -39.2924 72 -40.6219 73 -40.3306 74 -40.2140 75 -40.3843
76 -40.1678 77 -95.9101 78 -96.1209 79 -95.8270 80 -95.8492
E-fermi : 0.8043 XC(G=0): -5.7187 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8853 2.00000
2 -20.7704 2.00000
3 -20.7422 2.00000
4 -20.5781 2.00000
5 -20.5550 2.00000
6 -20.3908 2.00000
7 -20.2769 2.00000
8 -20.2277 2.00000
9 -20.1729 2.00000
10 -20.1448 2.00000
11 -20.0417 2.00000
12 -19.8406 2.00000
13 -19.6971 2.00000
14 -19.6820 2.00000
15 -19.5052 2.00000
16 -16.2831 2.00000
17 -16.1313 2.00000
18 -15.6073 2.00000
19 -15.5310 2.00000
20 -12.9918 2.00000
21 -12.1004 2.00000
22 -10.9612 2.00000
23 -10.5468 2.00000
24 -10.4726 2.00000
25 -10.1631 2.00000
26 -10.0098 2.00000
27 -9.7962 2.00000
28 -9.6543 2.00000
29 -9.5938 2.00000
30 -9.3648 2.00000
31 -9.3038 2.00000
32 -9.2234 2.00000
33 -9.1559 2.00000
34 -9.0464 2.00000
35 -9.0168 2.00000
36 -8.9862 2.00000
37 -8.8569 2.00000
38 -8.7259 2.00000
39 -8.6477 2.00000
40 -8.4993 2.00000
41 -8.4057 2.00000
42 -8.3069 2.00000
43 -8.2643 2.00000
44 -8.2165 2.00000
45 -8.0656 2.00000
46 -7.9565 2.00000
47 -7.5938 2.00000
48 -7.4954 2.00000
49 -7.4308 2.00000
50 -7.2406 2.00000
51 -7.2022 2.00000
52 -7.1050 2.00000
53 -7.0584 2.00000
54 -6.7876 2.00000
55 -6.6758 2.00000
56 -6.6188 2.00000
57 -6.4621 2.00000
58 -6.3715 2.00000
59 -6.3398 2.00000
60 -6.2869 2.00000
61 -6.1618 2.00000
62 -6.0631 2.00000
63 -5.9365 2.00000
64 -5.8179 2.00000
65 -5.7664 2.00000
66 -5.7269 2.00000
67 -5.6470 2.00000
68 -5.5782 2.00000
69 -5.4848 2.00000
70 -5.4117 2.00000
71 -5.3713 2.00000
72 -5.2325 2.00000
73 -5.1108 2.00000
74 -5.0552 2.00000
75 -5.0415 2.00000
76 -4.9631 2.00000
77 -4.8091 2.00000
78 -4.7056 2.00000
79 -4.5648 2.00000
80 -4.5386 2.00000
81 -4.5260 2.00000
82 -4.4932 2.00000
83 -4.4717 2.00000
84 -4.4123 2.00000
85 -4.3769 2.00000
86 -4.3276 2.00000
87 -4.3078 2.00000
88 -4.2615 2.00000
89 -4.1161 2.00000
90 -4.0549 2.00000
91 -4.0348 2.00000
92 -3.9949 2.00000
93 -3.9375 2.00000
94 -3.8728 2.00000
95 -3.8208 2.00000
96 -3.7885 2.00000
97 -3.7206 2.00000
98 -3.6289 2.00000
99 -3.6090 2.00000
100 -3.5598 2.00000
101 -3.4916 2.00000
102 -3.4463 2.00000
103 -3.4142 2.00000
104 -3.3516 2.00000
105 -3.3089 2.00000
106 -3.2943 2.00000
107 -3.2226 2.00000
108 -3.1848 2.00000
109 -3.1393 2.00000
110 -3.0951 2.00000
111 -3.0098 2.00000
112 -2.9366 2.00000
113 -2.8998 2.00000
114 -2.8337 2.00000
115 -2.7989 2.00000
116 -2.7501 2.00000
117 -2.6912 2.00000
118 -2.6511 2.00000
119 -2.5959 2.00000
120 -2.5556 2.00000
121 -2.5406 2.00000
122 -2.5227 2.00000
123 -2.4711 2.00000
124 -2.4572 2.00000
125 -2.2748 2.00000
126 -2.1651 2.00000
127 -2.1271 2.00000
128 -2.0223 2.00000
129 -1.7554 2.00000
130 -1.6688 2.00000
131 -1.5887 2.00000
132 -1.5489 2.00000
133 -1.4849 2.00000
134 -1.3205 2.00000
135 -1.2965 2.00000
136 -1.1849 2.00000
137 -1.1534 2.00000
138 -1.0706 2.00000
139 -0.9685 2.00000
140 -0.9044 2.00000
141 -0.8982 2.00000
142 -0.8180 2.00000
143 -0.7554 2.00000
144 -0.7343 2.00000
145 -0.5810 2.00000
146 -0.5231 2.00000
147 -0.3704 2.00000
148 -0.1759 2.00000
149 -0.1269 2.00000
150 0.0446 2.00000
151 0.4009 2.01512
152 0.6299 2.01251
153 0.9007 0.27987
154 1.1341 -0.04162
155 1.3004 -0.00252
156 1.6177 -0.00000
157 1.8088 -0.00000
158 1.9338 -0.00000
159 1.9908 -0.00000
160 2.0770 -0.00000
161 2.1378 -0.00000
162 2.2091 -0.00000
163 2.2455 -0.00000
164 2.2558 -0.00000
165 2.4354 -0.00000
166 2.5050 -0.00000
167 2.6115 -0.00000
168 2.7627 -0.00000
169 2.7686 -0.00000
170 2.8715 -0.00000
171 2.9341 -0.00000
172 3.0598 -0.00000
173 3.2041 -0.00000
174 3.3179 -0.00000
175 3.3548 -0.00000
176 3.4353 -0.00000
177 3.5348 -0.00000
178 3.6041 -0.00000
179 3.6630 -0.00000
180 3.7170 -0.00000
181 3.7654 -0.00000
182 3.8227 -0.00000
183 3.8712 -0.00000
184 3.9150 -0.00000
185 4.0054 -0.00000
186 4.0456 -0.00000
187 4.1282 -0.00000
188 4.1790 -0.00000
189 4.2103 -0.00000
190 4.2338 -0.00000
191 4.2610 -0.00000
192 4.3338 -0.00000
193 4.4190 -0.00000
194 4.5104 -0.00000
195 4.5974 -0.00000
196 4.6606 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8848 2.00000
2 -20.7661 2.00000
3 -20.7378 2.00000
4 -20.5857 2.00000
5 -20.5507 2.00000
6 -20.3893 2.00000
7 -20.2736 2.00000
8 -20.2341 2.00000
9 -20.1694 2.00000
10 -20.1482 2.00000
11 -20.0552 2.00000
12 -19.8390 2.00000
13 -19.6971 2.00000
14 -19.6672 2.00000
15 -19.5090 2.00000
16 -16.2626 2.00000
17 -16.1428 2.00000
18 -15.6465 2.00000
19 -15.5037 2.00000
20 -12.9923 2.00000
21 -12.1002 2.00000
22 -10.5398 2.00000
23 -10.5234 2.00000
24 -10.3937 2.00000
25 -10.1313 2.00000
26 -10.0951 2.00000
27 -9.8888 2.00000
28 -9.8055 2.00000
29 -9.6410 2.00000
30 -9.5796 2.00000
31 -9.4216 2.00000
32 -9.3247 2.00000
33 -9.2236 2.00000
34 -9.1413 2.00000
35 -9.1036 2.00000
36 -9.0025 2.00000
37 -8.9308 2.00000
38 -8.8314 2.00000
39 -8.6681 2.00000
40 -8.6481 2.00000
41 -8.4926 2.00000
42 -8.4081 2.00000
43 -8.3133 2.00000
44 -8.1758 2.00000
45 -7.9624 2.00000
46 -7.8732 2.00000
47 -7.7529 2.00000
48 -7.4748 2.00000
49 -7.3113 2.00000
50 -7.2383 2.00000
51 -7.1569 2.00000
52 -7.1055 2.00000
53 -6.9448 2.00000
54 -6.8788 2.00000
55 -6.6655 2.00000
56 -6.5617 2.00000
57 -6.3918 2.00000
58 -6.3002 2.00000
59 -6.2303 2.00000
60 -6.0413 2.00000
61 -6.0177 2.00000
62 -5.8962 2.00000
63 -5.7658 2.00000
64 -5.6845 2.00000
65 -5.5425 2.00000
66 -5.4961 2.00000
67 -5.4679 2.00000
68 -5.4197 2.00000
69 -5.2717 2.00000
70 -5.2042 2.00000
71 -5.1612 2.00000
72 -5.0821 2.00000
73 -5.0137 2.00000
74 -4.9216 2.00000
75 -4.8206 2.00000
76 -4.7375 2.00000
77 -4.6561 2.00000
78 -4.6296 2.00000
79 -4.5342 2.00000
80 -4.5268 2.00000
81 -4.5147 2.00000
82 -4.5100 2.00000
83 -4.4858 2.00000
84 -4.4365 2.00000
85 -4.3902 2.00000
86 -4.2184 2.00000
87 -4.2027 2.00000
88 -4.1906 2.00000
89 -4.1040 2.00000
90 -4.0837 2.00000
91 -4.0641 2.00000
92 -4.0333 2.00000
93 -3.9336 2.00000
94 -3.9147 2.00000
95 -3.8738 2.00000
96 -3.8168 2.00000
97 -3.7889 2.00000
98 -3.7353 2.00000
99 -3.7041 2.00000
100 -3.6023 2.00000
101 -3.5934 2.00000
102 -3.5220 2.00000
103 -3.4489 2.00000
104 -3.4108 2.00000
105 -3.3702 2.00000
106 -3.2886 2.00000
107 -3.2695 2.00000
108 -3.2335 2.00000
109 -3.2003 2.00000
110 -3.0909 2.00000
111 -3.0627 2.00000
112 -3.0043 2.00000
113 -2.9694 2.00000
114 -2.9343 2.00000
115 -2.8618 2.00000
116 -2.8140 2.00000
117 -2.7412 2.00000
118 -2.7299 2.00000
119 -2.6923 2.00000
120 -2.5371 2.00000
121 -2.5019 2.00000
122 -2.4584 2.00000
123 -2.4041 2.00000
124 -2.3452 2.00000
125 -2.2987 2.00000
126 -2.2347 2.00000
127 -2.2223 2.00000
128 -2.1461 2.00000
129 -2.1103 2.00000
130 -2.0326 2.00000
131 -1.9811 2.00000
132 -1.8601 2.00000
133 -1.7587 2.00000
134 -1.7237 2.00000
135 -1.6539 2.00000
136 -1.5233 2.00000
137 -1.4468 2.00000
138 -1.3699 2.00000
139 -1.2535 2.00000
140 -1.0866 2.00000
141 -1.0660 2.00000
142 -0.9920 2.00000
143 -0.9037 2.00000
144 -0.8457 2.00000
145 -0.8178 2.00000
146 -0.7429 2.00000
147 -0.6718 2.00000
148 -0.6028 2.00000
149 -0.5323 2.00000
150 -0.3595 2.00000
151 -0.1266 2.00000
152 0.2860 2.00152
153 0.6461 1.97535
154 1.0032 -0.04909
155 1.4620 -0.00003
156 1.7000 -0.00000
157 1.7449 -0.00000
158 1.8698 -0.00000
159 2.2404 -0.00000
160 2.3249 -0.00000
161 2.4389 -0.00000
162 2.7125 -0.00000
163 2.8122 -0.00000
164 2.8552 -0.00000
165 2.9825 -0.00000
166 3.1102 -0.00000
167 3.2324 -0.00000
168 3.2393 -0.00000
169 3.3023 -0.00000
170 3.4096 -0.00000
171 3.4906 -0.00000
172 3.5208 -0.00000
173 3.5820 -0.00000
174 3.6478 -0.00000
175 3.7417 -0.00000
176 3.8113 -0.00000
177 3.8475 -0.00000
178 3.8652 -0.00000
179 3.9566 -0.00000
180 3.9608 -0.00000
181 4.0154 -0.00000
182 4.1312 -0.00000
183 4.2045 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24924.83317-30136.14017 25356.59836 173.11909 120.06144 -188.67124
Hartree 28993.08503-25593.32350 28961.25307 68.49731 22.26440 -72.09496
E(xc) -1156.95785 -1153.87559 -1154.34306 0.43941 0.42600 -0.51211
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Kinetic 3998.07521 3808.21891 3896.93992 -29.82732 -25.83434 33.96671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.4971848 -13.8742929 5.4238464 -1.6287416 -0.8936678 2.1488057
in kB 10.2815776 -10.5688424 4.1316540 -1.2407057 -0.6807579 1.6368682
external PRESSURE = 1.2814631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.258E+02 0.130E+03 0.315E+01 -.254E+02 -.130E+03 -.392E+01 -.758E+00 -.132E+00 0.114E+01 0.116E-03 0.124E-02 0.444E-04
0.413E+01 0.161E+03 0.423E+02 -.400E+01 -.163E+03 -.427E+02 -.291E+00 0.221E+01 -.204E+00 0.332E-04 0.133E-02 -.352E-04
0.374E+01 -.406E+03 -.362E+02 -.290E+01 0.406E+03 0.310E+02 -.840E+00 -.163E+00 0.511E+01 -.592E-03 0.185E-02 0.325E-02
-.111E+02 -.399E+03 0.229E+02 0.634E+01 0.398E+03 -.195E+02 0.478E+01 0.127E+01 -.337E+01 0.148E-02 0.852E-03 0.288E-03
0.947E+01 -.295E+03 0.206E+01 -.122E+02 0.287E+03 -.179E+02 0.272E+01 0.759E+01 0.159E+02 -.506E-03 0.265E-02 -.196E-02
-.349E+02 -.286E+03 -.484E+02 0.387E+02 0.278E+03 0.648E+02 -.378E+01 0.819E+01 -.164E+02 0.153E-02 0.247E-02 0.156E-02
0.661E+02 -.385E+03 0.836E+01 -.940E+02 0.408E+03 -.171E+02 0.279E+02 -.228E+02 0.879E+01 -.585E-03 -.263E-03 -.808E-03
0.641E+02 -.468E+03 -.111E+02 -.896E+02 0.490E+03 0.216E+02 0.255E+02 -.227E+02 -.105E+02 0.650E-03 0.367E-03 -.113E-02
-.168E+01 -.509E+03 0.159E+02 0.218E+02 0.536E+03 -.313E+02 -.202E+02 -.269E+02 0.154E+02 0.841E-03 0.617E-02 0.102E-02
-.444E+02 -.400E+03 0.340E+02 0.530E+02 0.389E+03 -.633E+02 -.863E+01 0.113E+02 0.293E+02 0.374E-03 -.100E-02 0.155E-02
0.199E+02 -.440E+03 0.217E+02 -.462E+02 0.461E+03 -.252E+02 0.263E+02 -.215E+02 0.340E+01 -.161E-02 0.506E-02 0.884E-03
-.696E+01 0.297E+02 0.429E+02 0.113E+02 -.476E+02 -.626E+02 -.445E+01 0.179E+02 0.198E+02 0.173E-02 0.422E-02 0.356E-04
-.676E+01 0.551E+03 -.464E+02 0.135E+02 -.539E+03 0.788E+02 -.670E+01 -.122E+02 -.322E+02 0.335E-02 0.705E-02 0.142E-01
0.783E+02 0.606E+03 0.356E+02 -.105E+03 -.626E+03 -.245E+02 0.267E+02 0.196E+02 -.109E+02 0.166E-01 -.115E-02 -.148E-01
-.240E+02 0.571E+03 0.193E+02 0.364E+02 -.576E+03 -.571E+02 -.125E+02 0.428E+01 0.381E+02 -.147E-01 -.338E-02 0.251E-02
-.335E+02 0.578E+03 -.607E+02 0.676E+02 -.587E+03 0.624E+02 -.341E+02 0.943E+01 -.147E+01 0.300E-04 0.410E-02 0.287E-01
-.612E+02 0.577E+03 0.104E+03 0.751E+02 -.574E+03 -.139E+03 -.138E+02 -.331E+01 0.350E+02 0.261E-02 0.614E-02 -.114E-01
0.106E+01 0.552E+03 -.150E+02 -.403E+01 -.538E+03 0.473E+02 0.311E+01 -.141E+02 -.322E+02 0.417E-02 0.205E-01 0.112E-01
0.191E+02 0.607E+03 -.616E+02 -.365E+02 -.632E+03 0.854E+02 0.174E+02 0.244E+02 -.237E+02 0.237E-01 0.128E-02 -.948E-02
0.381E+02 -.417E+03 0.290E+02 -.370E+02 0.416E+03 -.282E+02 -.113E+01 0.113E+01 -.788E+00 0.101E-02 0.778E-03 0.175E-02
-.482E+00 -.262E+03 0.138E+02 0.631E+00 0.262E+03 -.139E+02 -.151E+00 0.221E+00 0.975E-01 0.655E-03 -.134E-02 0.982E-03
0.524E+02 -.659E+02 0.121E+02 -.578E+02 0.662E+02 -.130E+02 0.540E+01 -.300E+00 0.862E+00 0.118E-03 -.368E-03 0.171E-03
0.461E+02 -.912E+02 0.396E+02 -.504E+02 0.898E+02 -.426E+02 0.423E+01 0.137E+01 0.307E+01 -.156E-03 0.221E-03 0.817E-04
-.218E+02 -.866E+02 0.114E+02 0.241E+02 0.915E+02 -.124E+02 -.226E+01 -.489E+01 0.957E+00 0.675E-04 -.818E-03 0.281E-03
0.910E+01 -.152E+03 0.211E+01 -.900E+01 0.157E+03 -.195E+01 -.101E+00 -.543E+01 -.170E+00 0.860E-04 0.216E-03 0.582E-03
-.222E+02 -.484E+02 0.390E+02 0.244E+02 0.447E+02 -.424E+02 -.221E+01 0.375E+01 0.342E+01 0.205E-03 -.288E-03 -.461E-04
-.101E+02 -.608E+02 -.488E+02 0.111E+02 0.594E+02 0.540E+02 -.102E+01 0.148E+01 -.519E+01 0.195E-03 -.267E-03 0.478E-03
-.298E+02 -.579E+02 -.467E+02 0.348E+02 0.584E+02 0.526E+02 -.508E+01 -.496E+00 -.595E+01 -.110E-03 0.135E-03 0.288E-03
-.302E+02 -.856E+02 0.506E+02 0.347E+02 0.865E+02 -.567E+02 -.452E+01 -.949E+00 0.616E+01 -.144E-03 0.326E-03 -.108E-03
0.314E+02 -.867E+02 -.543E+02 -.352E+02 0.871E+02 0.609E+02 0.396E+01 -.391E+00 -.671E+01 -.157E-03 0.620E-03 0.234E-03
0.169E+01 -.152E+03 -.254E+02 -.328E+01 0.159E+03 0.288E+02 0.159E+01 -.700E+01 -.335E+01 0.915E-04 0.415E-03 -.105E-03
-.497E+02 -.746E+02 -.283E+02 0.557E+02 0.750E+02 0.327E+02 -.597E+01 -.448E+00 -.443E+01 0.262E-03 0.478E-03 0.905E-04
0.675E+01 -.116E+01 -.701E+02 -.741E+01 0.143E+01 0.768E+02 0.666E+00 -.314E+00 -.670E+01 0.134E-03 0.236E-03 -.423E-03
0.136E+02 0.175E+03 0.307E+02 -.151E+02 -.183E+03 -.341E+02 0.149E+01 0.741E+01 0.318E+01 -.559E-03 -.132E-02 -.123E-03
-.373E+02 0.114E+03 0.492E+02 0.424E+02 -.115E+03 -.547E+02 -.524E+01 0.151E+01 0.549E+01 -.318E-02 0.148E-02 0.237E-02
0.394E+02 0.145E+03 -.591E+02 -.436E+02 -.150E+03 0.643E+02 0.415E+01 0.468E+01 -.527E+01 0.131E-02 0.182E-02 -.193E-02
0.620E+02 0.135E+03 -.294E+02 -.685E+02 -.139E+03 0.320E+02 0.668E+01 0.376E+01 -.260E+01 0.909E-03 0.820E-03 0.129E-02
0.276E+02 0.166E+03 -.297E+02 -.311E+02 -.172E+03 0.335E+02 0.352E+01 0.631E+01 -.387E+01 0.106E-03 -.302E-03 0.110E-03
-.136E+01 0.176E+03 0.347E+02 0.166E+01 -.184E+03 -.385E+02 -.126E+00 0.770E+01 0.346E+01 0.250E-03 -.373E-02 -.273E-02
-.362E+02 0.108E+03 0.531E+02 0.411E+02 -.109E+03 -.605E+02 -.464E+01 0.118E+01 0.684E+01 -.116E-02 0.831E-03 0.192E-02
-.118E+03 -.721E+03 -.144E+03 0.120E+03 0.722E+03 0.145E+03 -.214E+01 -.614E+00 -.184E+01 -.227E-02 0.280E-02 0.229E-03
-.553E+00 -.751E+03 0.174E+03 0.164E+00 0.752E+03 -.176E+03 0.393E+00 -.119E+01 0.269E+01 0.130E-02 0.938E-03 -.657E-03
0.122E+03 -.762E+03 -.114E+03 -.125E+03 0.764E+03 0.115E+03 0.233E+01 -.117E+01 -.119E+01 0.330E-02 0.426E-03 0.196E-02
-.129E+03 -.723E+03 -.424E+02 0.132E+03 0.724E+03 0.438E+02 -.240E+01 -.105E+01 -.134E+01 -.290E-02 0.591E-03 0.858E-03
-----------------------------------------------------------------------------------------------
-.286E+02 -.391E+01 -.296E+02 -.568E-13 -.796E-12 0.924E-13 0.286E+02 0.387E+01 0.296E+02 0.397E-01 0.113E+00 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11916 11.78633 0.68526 -0.003609 0.022239 -0.010132
0.01927 13.69713 4.77799 0.052852 0.011661 -0.070049
1.91769 11.77209 2.17193 -0.009017 0.000706 -0.036761
1.91185 13.79251 3.41239 -0.033827 -0.044946 0.033361
0.00000 6.00516 4.68704 -0.163074 -0.578319 0.935364
1.91578 6.00516 3.44091 -0.169205 -0.440467 -0.984415
0.00000 7.85188 0.68394 0.132928 -0.386186 -0.714794
1.91578 7.85188 2.02538 -0.228938 0.458351 -0.139623
0.00000 9.78944 4.73287 0.150667 -0.254449 0.048280
1.91578 9.78944 3.39507 0.125680 -0.304423 0.029806
0.03859 11.72906 6.04350 -0.048615 -0.069050 0.044230
0.02223 13.84305 10.18738 0.015221 0.175442 0.161630
1.92465 11.78713 7.47518 0.012676 -0.004406 -0.036318
1.88155 13.79594 8.80490 -0.010256 0.026769 -0.053133
1.91578 6.00516 8.85954 -0.554846 1.091873 -0.217532
0.00000 7.85188 6.10257 0.004684 0.305021 -0.253423
1.91578 7.85188 7.44401 0.185822 0.019228 -0.298515
0.00000 9.78944 10.15150 0.463641 -0.361296 0.691230
1.91578 9.78944 8.81370 0.063122 0.057913 -0.339458
3.73959 11.71517 0.72722 -0.027782 -0.025896 0.039347
3.87363 13.77535 4.68038 0.055732 0.078141 -0.001784
5.78856 11.72039 2.05372 0.025356 -0.005762 -0.020875
5.80889 13.65673 3.36925 -0.038504 0.028051 0.003704
3.83155 6.00516 4.68704 -0.110822 0.355651 1.039063
5.74733 6.00516 3.44091 0.084836 0.023125 -0.468269
3.83155 7.85188 0.68394 -0.107393 0.294522 -0.106371
5.74733 7.85188 2.02538 0.139946 0.290351 -0.239112
3.83155 9.78944 4.73287 -0.172458 -0.402631 0.340890
5.74733 9.78944 3.39507 -0.139522 -0.046792 0.018254
3.77534 11.78783 5.98795 -0.002051 -0.017969 0.016570
3.72363 13.72943 10.23828 0.013516 0.149963 0.151849
5.71057 11.66704 7.24984 0.040885 0.022408 -0.010037
5.71233 13.29605 9.02538 -0.010418 -0.066125 -0.057069
3.83155 6.00516 10.10567 -0.343434 -0.786786 1.404212
5.74733 6.00516 8.85954 0.463249 0.373185 0.169371
5.74733 7.85188 7.44401 -0.200454 -0.379755 -0.268249
3.83155 9.78944 10.15150 -0.339997 -0.300624 0.370601
5.74733 9.78944 8.81370 -0.153770 0.431004 -0.615061
2.08776 16.85185 7.94067 0.001119 -0.081756 -0.072122
3.95219 16.86415 5.42394 -0.031519 -0.079460 -0.013916
1.85968 15.21772 7.84608 0.003590 0.017358 0.023210
4.01871 15.24214 5.52265 -0.006800 -0.002563 -0.011133
7.52401 15.01404 5.79737 -0.013291 0.028953 0.030665
1.73102 15.15733 2.48931 0.007074 0.040435 -0.024479
0.06517 15.29291 0.16029 -0.053292 -0.124465 0.017745
5.83156 15.00998 2.28554 -0.003291 0.010203 0.021234
3.70233 15.01250 0.49947 0.048121 -0.102255 -0.057670
5.83094 11.75539 9.81356 -0.066338 0.033344 0.003445
-0.09155 4.59847 5.66549 0.004152 0.036664 0.260405
1.90134 4.51766 2.63436 0.153380 0.011570 0.133125
1.60677 4.52372 8.13636 -0.090881 -0.092519 0.264145
3.88835 4.50204 5.42777 0.035133 -0.152985 0.288434
5.58931 4.53723 2.63695 0.132025 -0.260708 -0.189676
3.58988 4.61929 0.28372 0.137570 0.525054 0.051117
6.00406 4.41360 8.46062 0.091276 -0.001024 0.087594
2.40061 17.49509 6.22192 -0.020226 0.001664 0.008659
3.97398 21.22942 5.06399 -0.002620 0.005904 0.000619
2.89116 21.28863 4.89407 0.006213 0.003010 0.003294
1.53867 17.20206 5.59521 0.019168 0.004137 0.004076
4.42598 22.21080 4.87309 -0.004139 0.002360 0.001895
2.42967 18.59504 6.26297 -0.000753 0.013409 -0.016508
4.41119 20.48693 4.38522 -0.005360 0.013505 0.006421
4.17171 20.93444 6.10236 -0.000568 0.005271 -0.006019
0.51179 15.05378 6.53374 0.006086 0.001866 -0.007240
2.32965 15.25294 1.70619 -0.000636 0.000710 0.004338
7.21382 15.31557 1.00279 0.070726 0.010737 -0.091262
5.63024 15.86781 2.72355 -0.001204 -0.035807 -0.012313
4.50853 15.04758 1.08349 -0.056867 -0.010715 -0.039315
5.73289 11.81136 10.80832 0.013305 -0.040923 -0.005238
7.39207 3.73138 5.26259 0.039030 0.214610 -0.248366
2.58533 4.34559 1.93989 -0.158143 0.421539 0.000865
1.11774 3.98196 8.78229 -0.060589 -0.335288 -0.125719
3.06417 4.06734 5.73084 0.122016 0.293197 -0.013595
5.16882 3.80426 3.12067 0.011074 0.153749 0.013329
3.60539 3.75005 10.70171 0.177762 -0.237095 -0.326689
6.54857 4.29614 7.66449 0.294290 -0.084977 -0.576678
3.64573 17.30874 9.17982 0.037009 0.012635 0.028968
4.01573 17.46785 3.42805 0.004974 -0.000098 0.002494
0.42728 17.75877 8.71812 -0.037769 0.018498 0.014905
5.60630 17.71503 6.25926 0.036377 0.022533 0.010178
-----------------------------------------------------------------------------------
total drift: 0.027535 0.069820 -0.006877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.3578964971 eV
energy without entropy= -425.3576845477 energy(sigma->0) = -425.35782585
d Force = 0.6644945E-01[ 0.463E-01, 0.866E-01] d Energy = 0.6640730E-01 0.422E-04
d Force =-0.1293759E+02[-0.129E+02,-0.130E+02] d Ewald =-0.1293934E+02 0.175E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066407 1 .order -0.066449 -0.086641 -0.046258
(g-gl).g = 0.357E+00 g.g = 0.345E+00 gl.gl = 0.593E+00
g(Force) = 0.345E+00 g(Stress)= 0.000E+00 ortho = 0.281E-01
gamma = 0.60186
trial = 0.23911
opt step = 0.51300 (harmonic = 0.51300) maximal distance =0.06013439
next E = -425.384433 (d E = -0.09294)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.6660695E-02 (-0.1284010E+01)
number of electron 305.0000178 magnetization
augmentation part -2.5766699 magnetization
free energy = -0.425351232236E+03 energy without entropy= -0.425351004683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3684914E-01 (-0.4177685E-01)
number of electron 305.0000178 magnetization
augmentation part -2.5767938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
0.8534
free energy = -0.425388081375E+03 energy without entropy= -0.425387572419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1524084E-02 (-0.1314893E-02)
number of electron 305.0000177 magnetization
augmentation part -2.5785635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547 1.1547
free energy = -0.425386557291E+03 energy without entropy= -0.425386506626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4000071E-03 (-0.4062578E-03)
number of electron 305.0000177 magnetization
augmentation part -2.5801027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.9187 0.9591 0.9591
free energy = -0.425386157284E+03 energy without entropy= -0.425385940835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1986496E-03 (-0.1909159E-03)
number of electron 305.0000177 magnetization
augmentation part -2.5798596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
2.3410 0.9357 0.9566 0.9566
free energy = -0.425386355933E+03 energy without entropy= -0.425386388372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.4426802E-06 (-0.7778270E-04)
number of electron 305.0000177 magnetization
augmentation part -2.5802890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.3945 1.0265 1.0265 0.7914 0.7914
free energy = -0.425386355491E+03 energy without entropy= -0.425386201856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3116205E-04 (-0.2770525E-04)
number of electron 305.0000177 magnetization
augmentation part -2.5803312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
2.4575 1.1101 1.1101 0.7928 0.7928 0.6190
free energy = -0.425386386653E+03 energy without entropy= -0.425386432130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.6036327E-05 (-0.1020290E-05)
number of electron 305.0000177 magnetization
augmentation part -2.5803312 magnetization
free energy = -0.425386392689E+03 energy without entropy= -0.425386351675E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5529 2 -88.7306 3 -88.3387 4 -88.6567 5 -88.8833
6 -88.8498 7 -88.3100 8 -88.4001 9 -88.4985 10 -88.4173
11 -88.4262 12 -88.7303 13 -88.6788 14 -89.1209 15 -89.2356
16 -88.5413 17 -88.6610 18 -88.4962 19 -88.6074 20 -88.5861
21 -89.0125 22 -88.6189 23 -89.0186 24 -89.4533 25 -88.9317
26 -88.4366 27 -88.4857 28 -88.4223 29 -88.5471 30 -88.4744
31 -88.9389 32 -88.4838 33 -88.7425 34 -88.9838 35 -89.2793
36 -88.6185 37 -88.5052 38 -88.6442 39 -90.3918 40 -90.3760
41 -76.3445 42 -76.1040 43 -75.5712 44 -75.3191 45 -75.3630
46 -76.5005 47 -75.7829 48 -76.3541 49 -76.0124 50 -75.5470
51 -76.3776 52 -76.3593 53 -75.9026 54 -76.0212 55 -76.2512
56 -53.9484 57 -53.1709 58 -36.7327 59 -37.7310 60 -36.7352
61 -37.7929 62 -36.6593 63 -36.7100 64 -39.5313 65 -38.9433
66 -39.1436 67 -40.3398 68 -39.3749 69 -40.2385 70 -40.2999
71 -39.4043 72 -40.7521 73 -40.4223 74 -40.1648 75 -40.1929
76 -40.1216 77 -95.9224 78 -96.1262 79 -95.8549 80 -95.8655
E-fermi : 0.8030 XC(G=0): -5.7179 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9059 2.00000
2 -20.8010 2.00000
3 -20.7722 2.00000
4 -20.5797 2.00000
5 -20.5432 2.00000
6 -20.3388 2.00000
7 -20.2302 2.00000
8 -20.1927 2.00000
9 -20.1413 2.00000
10 -20.1110 2.00000
11 -20.0211 2.00000
12 -19.8354 2.00000
13 -19.7250 2.00000
14 -19.6788 2.00000
15 -19.5069 2.00000
16 -16.3053 2.00000
17 -16.1612 2.00000
18 -15.6285 2.00000
19 -15.5633 2.00000
20 -12.9496 2.00000
21 -12.1048 2.00000
22 -10.9636 2.00000
23 -10.5559 2.00000
24 -10.4724 2.00000
25 -10.1624 2.00000
26 -9.9959 2.00000
27 -9.7877 2.00000
28 -9.6572 2.00000
29 -9.5922 2.00000
30 -9.3608 2.00000
31 -9.2989 2.00000
32 -9.2243 2.00000
33 -9.1516 2.00000
34 -9.0520 2.00000
35 -9.0177 2.00000
36 -8.9890 2.00000
37 -8.8481 2.00000
38 -8.7231 2.00000
39 -8.6290 2.00000
40 -8.5102 2.00000
41 -8.3882 2.00000
42 -8.3011 2.00000
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194 4.8678 -0.00000
195 4.8821 -0.00000
196 4.9265 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.559 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.559 37.064 0.000 -0.001 -0.003 0.000 -0.003 -0.006
0.000 0.000 4.268 0.000 -0.000 7.959 0.000 -0.000
-0.001 -0.001 0.000 4.270 0.000 0.000 7.961 0.001
-0.002 -0.003 -0.000 0.000 4.270 -0.000 0.001 7.962
0.000 0.000 7.959 0.000 -0.000 14.849 0.000 -0.000
-0.002 -0.003 0.000 7.961 0.001 0.000 14.854 0.001
-0.004 -0.006 -0.000 0.001 7.962 -0.000 0.001 14.856
total augmentation occupancy for first ion, spin component: 1
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0.193 -0.124 -0.000 2.738 0.138 -0.001 -0.605 -0.042
-0.051 0.076 0.017 0.138 2.836 -0.005 -0.043 -0.641
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0.025 -0.026 -0.005 -0.042 -0.641 0.002 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24936.17093-30163.47529 25387.22552 171.28983 113.13352 -190.71467
Hartree 29006.29327-25610.02396 28979.60342 68.34294 21.25011 -72.26136
E(xc) -1157.01550 -1153.87702 -1154.30194 0.43899 0.40724 -0.50428
Local -58131.86755 51752.80840-58442.74865 -211.92353 -112.89985 229.80633
n-local 1435.67248 1434.31806 1421.01200 1.43749 2.21683 -2.04688
augment -204.27243 -213.06836 -208.93644 -1.49402 -0.99261 3.36327
Kinetic 4000.17078 3808.75261 3894.51928 -29.50537 -24.65011 33.81744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.5124811 -15.2050772 5.7336698 -1.4136636 -1.5348683 1.4598479
in kB 11.0549869 -11.5825769 4.3676642 -1.0768684 -1.1691970 1.1120496
external PRESSURE = 1.2800247 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11892 11.78724 0.68470 0.003355 0.012686 -0.009032
0.02122 13.69853 4.77768 -0.005165 -0.033450 -0.082115
1.91796 11.77200 2.17150 -0.024961 0.005124 -0.026669
1.91054 13.79328 3.41197 0.013312 -0.076953 0.050578
0.00000 6.00516 4.68704 -0.154632 -0.621862 0.982291
1.91578 6.00516 3.44091 -0.163945 -0.541211 -1.024898
0.00000 7.85188 0.68394 0.132212 -0.392333 -0.721061
1.91578 7.85188 2.02538 -0.233437 0.458736 -0.137254
0.00000 9.78944 4.73287 0.149811 -0.257241 0.050038
1.91578 9.78944 3.39507 0.128293 -0.303479 0.029602
0.03714 11.72793 6.04454 -0.024477 -0.043159 0.020143
0.02325 13.84312 10.18717 -0.015018 0.214427 0.195779
1.92467 11.78719 7.47489 -0.000594 -0.017904 -0.030702
1.88128 13.79276 8.80707 -0.008995 0.133393 -0.146748
1.91578 6.00516 8.85954 -0.596818 0.987406 -0.246959
0.00000 7.85188 6.10257 0.005653 0.307547 -0.256697
1.91578 7.85188 7.44401 0.187869 0.012680 -0.294042
0.00000 9.78944 10.15150 0.464173 -0.355155 0.696058
1.91578 9.78944 8.81370 0.063141 0.056384 -0.338694
3.73911 11.71509 0.72823 -0.011928 -0.032803 0.027125
3.87510 13.77422 4.67929 0.018482 0.140798 0.031383
5.78952 11.71996 2.05348 0.017599 0.012415 -0.011186
5.80710 13.65948 3.36767 0.015521 -0.061341 0.060116
3.83155 6.00516 4.68704 -0.098594 0.264909 1.098239
5.74733 6.00516 3.44091 0.072994 -0.052258 -0.511289
3.83155 7.85188 0.68394 -0.104476 0.305640 -0.115441
5.74733 7.85188 2.02538 0.145479 0.295073 -0.232877
3.83155 9.78944 4.73287 -0.173441 -0.403336 0.337561
5.74733 9.78944 3.39507 -0.140906 -0.047094 0.016958
3.77443 11.78816 5.98855 0.021543 -0.024823 0.013501
3.72360 13.72674 10.23581 0.013270 0.229956 0.241008
5.71131 11.66715 7.25019 0.012290 0.018256 -0.010337
5.71188 13.29430 9.02599 0.010377 -0.009701 -0.085467
3.83155 6.00516 10.10567 -0.330699 -0.788736 1.404145
5.74733 6.00516 8.85954 0.506785 0.299366 0.137357
5.74733 7.85188 7.44401 -0.204202 -0.383206 -0.256848
3.83155 9.78944 10.15150 -0.341491 -0.293796 0.376280
5.74733 9.78944 8.81370 -0.151535 0.426462 -0.619944
2.08664 16.85551 7.94530 0.055469 -0.246076 -0.273217
3.95598 16.86606 5.42248 -0.171244 -0.161782 0.024077
1.86003 15.21788 7.84360 0.004295 -0.002338 0.101827
4.01893 15.24291 5.52354 0.004686 -0.030851 -0.049371
7.52392 15.01369 5.79667 -0.018434 0.048714 0.041677
1.73202 15.15689 2.48971 -0.005543 0.073790 -0.042008
0.06623 15.29458 0.16096 -0.058876 -0.156446 0.004726
5.83129 15.00866 2.28681 0.000700 0.046541 -0.045445
3.70136 15.01351 0.49987 0.105447 -0.166987 -0.078809
5.83220 11.75767 9.81383 -0.059851 -0.029244 -0.004538
-0.08683 4.60118 5.67673 -0.033548 0.016811 0.165490
1.91646 4.51447 2.62971 -0.286578 0.241062 0.627261
1.59238 4.52366 8.13769 0.282285 0.359715 -0.128888
3.88986 4.50674 5.44728 0.380910 0.150049 0.089156
5.58898 4.53834 2.62800 0.092975 -0.285141 -0.071725
3.59330 4.62955 0.29768 0.140723 -0.202278 -0.319763
6.02723 4.41579 8.45645 0.027045 0.079977 0.113822
2.40153 17.49475 6.22119 -0.049810 0.011928 0.029882
3.97388 21.23008 5.06409 -0.004302 0.007219 0.000347
2.89143 21.28916 4.89436 -0.006289 0.003000 0.001765
1.53745 17.20171 5.59428 0.067689 0.016013 0.036382
4.42545 22.21118 4.87333 0.002264 0.015174 -0.000470
2.42966 18.59551 6.26298 -0.002207 -0.004884 -0.026051
4.41093 20.48809 4.38545 0.000691 0.002931 -0.003285
4.17170 20.93513 6.10196 0.001732 0.001226 0.008435
0.51140 15.05369 6.53317 0.021279 0.010449 0.006946
2.32964 15.25303 1.70595 0.006120 -0.001595 -0.000951
7.21419 15.31710 1.00333 0.080915 0.004324 -0.106690
5.63050 15.86669 2.72257 -0.009898 0.001402 0.003838
4.50977 15.04711 1.08387 -0.117631 -0.016863 -0.085084
5.73138 11.81180 10.80724 0.009157 -0.038141 0.034105
7.40519 3.73132 5.27192 0.055141 0.275054 -0.211502
2.56983 4.37770 1.91716 0.278339 0.278841 -0.424718
1.12603 3.97340 8.77367 -0.379767 -0.674071 0.299651
3.07217 4.08158 5.75302 -0.234190 0.101016 0.117360
5.17219 3.80340 3.11727 0.057715 0.236701 -0.055172
3.62135 3.74105 10.71855 0.159444 0.477801 0.013254
6.53331 4.31082 7.63316 0.316948 -0.078116 -0.566354
3.64438 17.30790 9.17824 0.098377 0.036724 0.090674
4.01567 17.46805 3.42907 0.013510 0.011187 -0.042942
0.42979 17.75616 8.71644 -0.144529 0.082025 0.071015
5.60407 17.71458 6.25814 0.121998 0.063721 0.045388
-----------------------------------------------------------------------------------
total drift: 0.021902 0.070196 -0.019256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.3863926889 eV
energy without entropy= -425.3863516753 energy(sigma->0) = -425.38637902
d Force = 0.2842903E-01[ 0.387E-02, 0.530E-01] d Energy = 0.2849619E-01-0.672E-04
d Force =-0.1462752E+02[-0.145E+02,-0.147E+02] d Ewald =-0.1462971E+02 0.219E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2933803E-01 (-0.7937490E+00)
number of electron 305.0000197 magnetization
augmentation part -2.5855564 magnetization
free energy = -0.425415724679E+03 energy without entropy= -0.425416920941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1979371E-01 (-0.2196109E-01)
number of electron 305.0000197 magnetization
augmentation part -2.5860115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
0.8668
free energy = -0.425435518391E+03 energy without entropy= -0.425434710319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6233976E-03 (-0.4446588E-03)
number of electron 305.0000197 magnetization
augmentation part -2.5828942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
1.1281 1.5021
free energy = -0.425434894993E+03 energy without entropy= -0.425435259338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4648604E-04 (-0.3988214E-03)
number of electron 305.0000197 magnetization
augmentation part -2.5858926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.0414 0.9198 0.7765
free energy = -0.425434941479E+03 energy without entropy= -0.425434492220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5066610E-04 (-0.8655691E-04)
number of electron 305.0000197 magnetization
augmentation part -2.5863002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.3079 0.9000 0.9000 0.8076
free energy = -0.425434992145E+03 energy without entropy= -0.425435423738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3736102E-05 (-0.3964725E-04)
number of electron 305.0000197 magnetization
augmentation part -2.5853162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.4009 0.9827 0.9827 0.8010 0.6425
free energy = -0.425434988409E+03 energy without entropy= -0.425434930155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1862648E-04 (-0.1335626E-04)
number of electron 305.0000197 magnetization
augmentation part -2.5848262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.4177 1.2424 1.2424 0.9162 0.9162 0.5886
free energy = -0.425435007035E+03 energy without entropy= -0.425435255337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1662497E-04 (-0.1259408E-05)
number of electron 305.0000197 magnetization
augmentation part -2.5848012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
2.5852 1.7787 0.9554 0.9554 1.1714 0.8886 0.5833
free energy = -0.425435023660E+03 energy without entropy= -0.425435249955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1745616E-04 (-0.1434155E-05)
number of electron 305.0000197 magnetization
augmentation part -2.5847787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.5576 1.5676 1.1611 0.9188 0.9188 0.8474 0.8474 0.6120
free energy = -0.425435041117E+03 energy without entropy= -0.425435243291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4864527E-05 (-0.2454524E-06)
number of electron 305.0000197 magnetization
augmentation part -2.5847787 magnetization
free energy = -0.425435045981E+03 energy without entropy= -0.425435264771E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5505 2 -88.7313 3 -88.3385 4 -88.6597 5 -88.8897
6 -88.8499 7 -88.3061 8 -88.4041 9 -88.4971 10 -88.4171
11 -88.4259 12 -88.7276 13 -88.6790 14 -89.1182 15 -89.2361
16 -88.5407 17 -88.6584 18 -88.4941 19 -88.6062 20 -88.5836
21 -89.0143 22 -88.6169 23 -89.0181 24 -89.4592 25 -88.9373
26 -88.4398 27 -88.4874 28 -88.4236 29 -88.5453 30 -88.4758
31 -88.9343 32 -88.4812 33 -88.7368 34 -88.9914 35 -89.2757
36 -88.6134 37 -88.5050 38 -88.6424 39 -90.3891 40 -90.3756
41 -76.3425 42 -76.1117 43 -75.5681 44 -75.3207 45 -75.3854
46 -76.5077 47 -75.7974 48 -76.3543 49 -76.0202 50 -75.5487
51 -76.3745 52 -76.3557 53 -75.8785 54 -76.0434 55 -76.2219
56 -53.9454 57 -53.1688 58 -36.7340 59 -37.7261 60 -36.7356
61 -37.7852 62 -36.6606 63 -36.7107 64 -39.5287 65 -38.9538
66 -39.1884 67 -40.3585 68 -39.4018 69 -40.2431 70 -40.2988
71 -39.3041 72 -40.6497 73 -40.4050 74 -40.1749 75 -40.1840
76 -39.9340 77 -95.9209 78 -96.1296 79 -95.8560 80 -95.8632
E-fermi : 0.8052 XC(G=0): -5.7165 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9111 2.00000
2 -20.7891 2.00000
3 -20.7535 2.00000
4 -20.5657 2.00000
5 -20.4569 2.00000
6 -20.3374 2.00000
7 -20.2272 2.00000
8 -20.1953 2.00000
9 -20.1294 2.00000
10 -20.1218 2.00000
11 -20.0449 2.00000
12 -19.8309 2.00000
13 -19.7145 2.00000
14 -19.7066 2.00000
15 -19.5187 2.00000
16 -16.3063 2.00000
17 -16.1616 2.00000
18 -15.6284 2.00000
19 -15.5635 2.00000
20 -12.9429 2.00000
21 -12.1061 2.00000
22 -10.9628 2.00000
23 -10.5587 2.00000
24 -10.4693 2.00000
25 -10.1567 2.00000
26 -9.9939 2.00000
27 -9.7851 2.00000
28 -9.6564 2.00000
29 -9.5858 2.00000
30 -9.3624 2.00000
31 -9.2915 2.00000
32 -9.2114 2.00000
33 -9.1422 2.00000
34 -9.0325 2.00000
35 -9.0159 2.00000
36 -8.9810 2.00000
37 -8.8436 2.00000
38 -8.7209 2.00000
39 -8.6166 2.00000
40 -8.5069 2.00000
41 -8.3701 2.00000
42 -8.2997 2.00000
43 -8.2600 2.00000
44 -8.2272 2.00000
45 -8.0708 2.00000
46 -7.9547 2.00000
47 -7.6013 2.00000
48 -7.4927 2.00000
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50 -7.2439 2.00000
51 -7.2005 2.00000
52 -7.1091 2.00000
53 -7.0566 2.00000
54 -6.7849 2.00000
55 -6.6788 2.00000
56 -6.6144 2.00000
57 -6.4556 2.00000
58 -6.3698 2.00000
59 -6.3497 2.00000
60 -6.2882 2.00000
61 -6.1571 2.00000
62 -6.0575 2.00000
63 -5.9338 2.00000
64 -5.8121 2.00000
65 -5.7713 2.00000
66 -5.7312 2.00000
67 -5.6391 2.00000
68 -5.5740 2.00000
69 -5.4719 2.00000
70 -5.4145 2.00000
71 -5.3462 2.00000
72 -5.2293 2.00000
73 -5.1145 2.00000
74 -5.0556 2.00000
75 -5.0391 2.00000
76 -4.9633 2.00000
77 -4.8065 2.00000
78 -4.7005 2.00000
79 -4.5680 2.00000
80 -4.5466 2.00000
81 -4.5288 2.00000
82 -4.4964 2.00000
83 -4.4661 2.00000
84 -4.4089 2.00000
85 -4.3823 2.00000
86 -4.3254 2.00000
87 -4.3004 2.00000
88 -4.2523 2.00000
89 -4.1245 2.00000
90 -4.0575 2.00000
91 -4.0364 2.00000
92 -3.9938 2.00000
93 -3.9496 2.00000
94 -3.8800 2.00000
95 -3.8071 2.00000
96 -3.7837 2.00000
97 -3.7055 2.00000
98 -3.6365 2.00000
99 -3.5744 2.00000
100 -3.5607 2.00000
101 -3.4980 2.00000
102 -3.4377 2.00000
103 -3.4193 2.00000
104 -3.3447 2.00000
105 -3.3120 2.00000
106 -3.2975 2.00000
107 -3.2246 2.00000
108 -3.1897 2.00000
109 -3.1189 2.00000
110 -3.1017 2.00000
111 -2.9961 2.00000
112 -2.9475 2.00000
113 -2.9044 2.00000
114 -2.8414 2.00000
115 -2.8008 2.00000
116 -2.7554 2.00000
117 -2.6968 2.00000
118 -2.6549 2.00000
119 -2.6154 2.00000
120 -2.5601 2.00000
121 -2.5428 2.00000
122 -2.5255 2.00000
123 -2.4763 2.00000
124 -2.4587 2.00000
125 -2.2860 2.00000
126 -2.1679 2.00000
127 -2.1292 2.00000
128 -2.0238 2.00000
129 -1.7543 2.00000
130 -1.6783 2.00000
131 -1.5894 2.00000
132 -1.5500 2.00000
133 -1.4895 2.00000
134 -1.3205 2.00000
135 -1.3057 2.00000
136 -1.1886 2.00000
137 -1.1547 2.00000
138 -1.0758 2.00000
139 -0.9706 2.00000
140 -0.9099 2.00000
141 -0.9026 2.00000
142 -0.8254 2.00000
143 -0.7631 2.00000
144 -0.7421 2.00000
145 -0.5826 2.00000
146 -0.5266 2.00000
147 -0.3748 2.00000
148 -0.1786 2.00000
149 -0.1333 2.00000
150 0.0451 2.00000
151 0.3988 2.01440
152 0.6301 2.01384
153 0.9018 0.27880
154 1.1411 -0.03889
155 1.3034 -0.00241
156 1.6147 -0.00000
157 1.8101 -0.00000
158 1.9271 -0.00000
159 1.9823 -0.00000
160 2.0766 -0.00000
161 2.1334 -0.00000
162 2.2055 -0.00000
163 2.2482 -0.00000
164 2.2537 -0.00000
165 2.4304 -0.00000
166 2.4988 -0.00000
167 2.6056 -0.00000
168 2.7601 -0.00000
169 2.7668 -0.00000
170 2.8672 -0.00000
171 2.9338 -0.00000
172 3.0681 -0.00000
173 3.1980 -0.00000
174 3.3148 -0.00000
175 3.3529 -0.00000
176 3.4297 -0.00000
177 3.5312 -0.00000
178 3.6017 -0.00000
179 3.6654 -0.00000
180 3.7182 -0.00000
181 3.7676 -0.00000
182 3.8308 -0.00000
183 3.8693 -0.00000
184 3.9097 -0.00000
185 3.9940 -0.00000
186 4.0395 -0.00000
187 4.1261 -0.00000
188 4.1807 -0.00000
189 4.2170 -0.00000
190 4.2302 -0.00000
191 4.2596 -0.00000
192 4.3275 -0.00000
193 4.4166 -0.00000
194 4.5075 -0.00000
195 4.5927 -0.00000
196 4.6697 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9107 2.00000
2 -20.7852 2.00000
3 -20.7504 2.00000
4 -20.5657 2.00000
5 -20.4593 2.00000
6 -20.3351 2.00000
7 -20.2215 2.00000
8 -20.2031 2.00000
9 -20.1264 2.00000
10 -20.1262 2.00000
11 -20.0582 2.00000
12 -19.8291 2.00000
13 -19.7066 2.00000
14 -19.7004 2.00000
15 -19.5215 2.00000
16 -16.2841 2.00000
17 -16.1753 2.00000
18 -15.6697 2.00000
19 -15.5335 2.00000
20 -12.9435 2.00000
21 -12.1059 2.00000
22 -10.5420 2.00000
23 -10.5289 2.00000
24 -10.3993 2.00000
25 -10.1260 2.00000
26 -10.0862 2.00000
27 -9.8760 2.00000
28 -9.7913 2.00000
29 -9.6412 2.00000
30 -9.5673 2.00000
31 -9.4072 2.00000
32 -9.3199 2.00000
33 -9.2269 2.00000
34 -9.1300 2.00000
35 -9.1020 2.00000
36 -9.0207 2.00000
37 -8.8938 2.00000
38 -8.8446 2.00000
39 -8.6523 2.00000
40 -8.6196 2.00000
41 -8.4694 2.00000
42 -8.4034 2.00000
43 -8.2871 2.00000
44 -8.1726 2.00000
45 -7.9735 2.00000
46 -7.8723 2.00000
47 -7.7520 2.00000
48 -7.4850 2.00000
49 -7.3158 2.00000
50 -7.2410 2.00000
51 -7.1554 2.00000
52 -7.1032 2.00000
53 -6.9434 2.00000
54 -6.8791 2.00000
55 -6.6602 2.00000
56 -6.5598 2.00000
57 -6.3900 2.00000
58 -6.2968 2.00000
59 -6.2232 2.00000
60 -6.0322 2.00000
61 -6.0103 2.00000
62 -5.8948 2.00000
63 -5.7705 2.00000
64 -5.6750 2.00000
65 -5.5409 2.00000
66 -5.4868 2.00000
67 -5.4725 2.00000
68 -5.4127 2.00000
69 -5.2660 2.00000
70 -5.1973 2.00000
71 -5.1533 2.00000
72 -5.0705 2.00000
73 -5.0093 2.00000
74 -4.9207 2.00000
75 -4.8293 2.00000
76 -4.7422 2.00000
77 -4.6552 2.00000
78 -4.6277 2.00000
79 -4.5353 2.00000
80 -4.5271 2.00000
81 -4.5137 2.00000
82 -4.5112 2.00000
83 -4.4867 2.00000
84 -4.4375 2.00000
85 -4.3811 2.00000
86 -4.2166 2.00000
87 -4.2058 2.00000
88 -4.1932 2.00000
89 -4.1083 2.00000
90 -4.0954 2.00000
91 -4.0626 2.00000
92 -4.0145 2.00000
93 -3.9346 2.00000
94 -3.9156 2.00000
95 -3.8477 2.00000
96 -3.8072 2.00000
97 -3.7831 2.00000
98 -3.7525 2.00000
99 -3.7017 2.00000
100 -3.6083 2.00000
101 -3.5875 2.00000
102 -3.5165 2.00000
103 -3.4538 2.00000
104 -3.4178 2.00000
105 -3.3684 2.00000
106 -3.2877 2.00000
107 -3.2662 2.00000
108 -3.2331 2.00000
109 -3.2042 2.00000
110 -3.1018 2.00000
111 -3.0634 2.00000
112 -3.0096 2.00000
113 -2.9757 2.00000
114 -2.9453 2.00000
115 -2.8668 2.00000
116 -2.8145 2.00000
117 -2.7498 2.00000
118 -2.7344 2.00000
119 -2.6996 2.00000
120 -2.5379 2.00000
121 -2.5050 2.00000
122 -2.4626 2.00000
123 -2.4200 2.00000
124 -2.3475 2.00000
125 -2.2977 2.00000
126 -2.2362 2.00000
127 -2.2259 2.00000
128 -2.1466 2.00000
129 -2.1139 2.00000
130 -2.0326 2.00000
131 -1.9840 2.00000
132 -1.8656 2.00000
133 -1.7631 2.00000
134 -1.7299 2.00000
135 -1.6539 2.00000
136 -1.5277 2.00000
137 -1.4463 2.00000
138 -1.3795 2.00000
139 -1.2564 2.00000
140 -1.0908 2.00000
141 -1.0725 2.00000
142 -0.9954 2.00000
143 -0.9066 2.00000
144 -0.8521 2.00000
145 -0.8191 2.00000
146 -0.7489 2.00000
147 -0.6747 2.00000
148 -0.6047 2.00000
149 -0.5354 2.00000
150 -0.3585 2.00000
151 -0.1222 2.00000
152 0.2825 2.00138
153 0.6474 1.97421
154 1.0064 -0.05154
155 1.4604 -0.00004
156 1.7036 -0.00000
157 1.7452 -0.00000
158 1.8924 -0.00000
159 2.2323 -0.00000
160 2.3209 -0.00000
161 2.4402 -0.00000
162 2.7028 -0.00000
163 2.8081 -0.00000
164 2.8491 -0.00000
165 2.9840 -0.00000
166 3.1030 -0.00000
167 3.2254 -0.00000
168 3.2391 -0.00000
169 3.3002 -0.00000
170 3.4052 -0.00000
171 3.4807 -0.00000
172 3.5139 -0.00000
173 3.5761 -0.00000
174 3.6439 -0.00000
175 3.7410 -0.00000
176 3.8050 -0.00000
177 3.8447 -0.00000
178 3.8609 -0.00000
179 3.9557 -0.00000
180 3.9630 -0.00000
181 4.0112 -0.00000
182 4.1354 -0.00000
183 4.2066 -0.00000
184 4.2333 -0.00000
185 4.2930 -0.00000
186 4.3294 -0.00000
187 4.4970 -0.00000
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190 4.5751 -0.00000
191 4.5888 -0.00000
192 4.6578 -0.00000
193 4.7421 -0.00000
194 4.8210 -0.00000
195 4.8302 -0.00000
196 4.8489 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9110 2.00000
2 -20.7888 2.00000
3 -20.7531 2.00000
4 -20.5657 2.00000
5 -20.4566 2.00000
6 -20.3381 2.00000
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24 -10.4532 2.00000
25 -10.1767 2.00000
26 -10.0723 2.00000
27 -9.7436 2.00000
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29 -9.4518 2.00000
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31 -9.2200 2.00000
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41 -8.3993 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24945.83198-30186.14109 25413.59077 168.59649 110.85469 -189.23791
Hartree 29020.40020-25627.86553 28996.90440 67.52440 21.20441 -71.71616
E(xc) -1156.96383 -1153.81567 -1154.18203 0.43710 0.38208 -0.49617
Local -58157.53080 51793.06844-58484.81167 -208.54124 -111.50914 228.61048
n-local 1435.80320 1434.39699 1421.37900 1.33904 2.37161 -2.35611
augment -204.17804 -213.07817 -209.07495 -1.47299 -0.94576 3.34223
Kinetic 4001.45025 3808.85105 3891.94871 -29.25564 -23.67705 33.63424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.1734519 -15.2234911 5.1147150 -1.3728411 -1.3191821 1.7806028
in kB 10.7967290 -11.5966038 3.8961710 -1.0457716 -1.0048964 1.3563870
external PRESSURE = 1.0320987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.445E+02 -.400E+03 0.346E+02 0.533E+02 0.389E+03 -.641E+02 -.870E+01 0.113E+02 0.294E+02 0.477E-04 0.892E-03 -.578E-03
0.198E+02 -.440E+03 0.218E+02 -.460E+02 0.461E+03 -.253E+02 0.264E+02 -.215E+02 0.341E+01 0.252E-03 0.650E-03 0.499E-03
-.723E+01 0.296E+02 0.427E+02 0.118E+02 -.477E+02 -.625E+02 -.463E+01 0.180E+02 0.198E+02 0.114E-04 0.545E-03 0.615E-03
-.636E+01 0.551E+03 -.419E+02 0.127E+02 -.538E+03 0.744E+02 -.644E+01 -.125E+02 -.324E+02 0.907E-04 0.237E-02 0.188E-02
0.775E+02 0.610E+03 0.300E+02 -.102E+03 -.632E+03 -.168E+02 0.244E+02 0.220E+02 -.129E+02 -.197E-02 0.461E-02 -.279E-02
-.256E+02 0.570E+03 0.165E+02 0.366E+02 -.572E+03 -.547E+02 -.109E+02 0.281E+01 0.383E+02 0.171E-02 -.604E-03 0.711E-03
-.349E+02 0.576E+03 -.585E+02 0.698E+02 -.585E+03 0.601E+02 -.346E+02 0.943E+01 -.157E+01 -.492E-03 0.245E-02 0.257E-02
-.625E+02 0.577E+03 0.102E+03 0.762E+02 -.574E+03 -.138E+03 -.135E+02 -.349E+01 0.355E+02 0.761E-03 0.460E-02 -.701E-03
0.122E+01 0.553E+03 -.101E+02 -.455E+01 -.540E+03 0.414E+02 0.344E+01 -.140E+02 -.316E+02 -.666E-03 0.400E-03 -.299E-02
0.175E+02 0.608E+03 -.658E+02 -.308E+02 -.633E+03 0.904E+02 0.135E+02 0.251E+02 -.249E+02 -.285E-02 0.252E-03 0.206E-02
0.382E+02 -.417E+03 0.290E+02 -.370E+02 0.415E+03 -.282E+02 -.117E+01 0.121E+01 -.785E+00 0.851E-04 -.405E-03 0.228E-03
-.477E+00 -.262E+03 0.138E+02 0.622E+00 0.262E+03 -.139E+02 -.147E+00 0.217E+00 0.972E-01 0.273E-04 -.157E-02 0.207E-03
0.525E+02 -.659E+02 0.121E+02 -.579E+02 0.662E+02 -.130E+02 0.541E+01 -.299E+00 0.862E+00 -.481E-04 -.424E-03 0.239E-04
0.461E+02 -.912E+02 0.395E+02 -.502E+02 0.899E+02 -.425E+02 0.421E+01 0.136E+01 0.305E+01 0.646E-04 -.749E-04 -.368E-04
-.218E+02 -.866E+02 0.114E+02 0.241E+02 0.916E+02 -.124E+02 -.227E+01 -.490E+01 0.958E+00 0.202E-04 -.499E-03 0.106E-03
0.915E+01 -.152E+03 0.209E+01 -.906E+01 0.157E+03 -.195E+01 -.957E-01 -.541E+01 -.173E+00 -.188E-04 -.227E-03 0.104E-03
-.222E+02 -.484E+02 0.390E+02 0.244E+02 0.446E+02 -.425E+02 -.221E+01 0.375E+01 0.343E+01 0.296E-04 -.412E-03 -.162E-03
-.101E+02 -.608E+02 -.489E+02 0.111E+02 0.593E+02 0.541E+02 -.102E+01 0.148E+01 -.520E+01 0.107E-04 -.295E-03 0.244E-03
-.298E+02 -.579E+02 -.467E+02 0.349E+02 0.584E+02 0.527E+02 -.509E+01 -.496E+00 -.595E+01 0.138E-03 -.993E-04 0.131E-03
-.302E+02 -.856E+02 0.507E+02 0.347E+02 0.866E+02 -.569E+02 -.452E+01 -.950E+00 0.618E+01 0.221E-03 0.967E-04 -.353E-03
0.316E+02 -.870E+02 -.545E+02 -.356E+02 0.874E+02 0.612E+02 0.399E+01 -.408E+00 -.675E+01 -.178E-03 0.137E-03 0.242E-03
0.174E+01 -.153E+03 -.253E+02 -.335E+01 0.160E+03 0.287E+02 0.160E+01 -.706E+01 -.336E+01 -.397E-04 0.273E-03 -.653E-04
-.498E+02 -.746E+02 -.282E+02 0.556E+02 0.750E+02 0.326E+02 -.596E+01 -.443E+00 -.442E+01 0.138E-03 0.116E-03 0.693E-04
0.707E+01 -.926E+00 -.703E+02 -.776E+01 0.118E+01 0.771E+02 0.699E+00 -.289E+00 -.675E+01 -.317E-04 0.974E-04 0.540E-03
0.123E+02 0.175E+03 0.318E+02 -.136E+02 -.182E+03 -.352E+02 0.134E+01 0.736E+01 0.322E+01 0.178E-03 0.146E-02 0.800E-03
-.332E+02 0.108E+03 0.529E+02 0.383E+02 -.109E+03 -.591E+02 -.502E+01 0.105E+01 0.601E+01 0.140E-05 0.698E-03 -.908E-03
0.368E+02 0.148E+03 -.591E+02 -.410E+02 -.154E+03 0.645E+02 0.401E+01 0.506E+01 -.531E+01 0.397E-03 0.370E-03 -.155E-03
0.628E+02 0.134E+03 -.301E+02 -.700E+02 -.138E+03 0.329E+02 0.691E+01 0.376E+01 -.275E+01 0.129E-03 0.608E-03 0.528E-03
0.272E+02 0.166E+03 -.309E+02 -.307E+02 -.172E+03 0.349E+02 0.348E+01 0.629E+01 -.396E+01 0.531E-04 0.601E-03 -.342E-04
-.325E+01 0.175E+03 0.329E+02 0.371E+01 -.181E+03 -.359E+02 -.300E+00 0.724E+01 0.307E+01 -.117E-03 0.105E-02 -.301E-03
-.289E+02 0.106E+03 0.548E+02 0.328E+02 -.107E+03 -.618E+02 -.385E+01 0.955E+00 0.690E+01 -.315E-03 0.322E-03 0.593E-03
-.119E+03 -.721E+03 -.144E+03 0.121E+03 0.722E+03 0.146E+03 -.209E+01 -.579E+00 -.176E+01 -.365E-03 0.183E-03 0.139E-02
-.441E+00 -.751E+03 0.174E+03 0.425E-01 0.752E+03 -.177E+03 0.414E+00 -.118E+01 0.262E+01 0.187E-04 -.909E-03 -.181E-02
0.123E+03 -.763E+03 -.114E+03 -.126E+03 0.764E+03 0.115E+03 0.221E+01 -.108E+01 -.111E+01 -.543E-05 0.585E-03 0.204E-02
-.130E+03 -.723E+03 -.430E+02 0.132E+03 0.725E+03 0.443E+02 -.229E+01 -.100E+01 -.130E+01 -.193E-03 -.101E-02 0.405E-03
-----------------------------------------------------------------------------------------------
-.249E+02 -.346E+01 -.274E+02 0.114E-12 -.455E-12 -.135E-12 0.249E+02 0.350E+01 0.274E+02 -.341E-02 0.251E-01 0.603E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11878 11.78816 0.68413 0.004282 0.012782 -0.010965
0.02269 13.69917 4.77628 -0.050401 -0.042251 -0.042799
1.91783 11.77201 2.17079 -0.034116 0.002298 -0.013682
1.90970 13.79280 3.41235 0.048874 -0.053485 0.025091
0.00000 6.00516 4.68704 -0.147447 -0.633721 1.034697
1.91578 6.00516 3.44091 -0.175235 -0.493747 -0.964457
0.00000 7.85188 0.68394 0.130700 -0.398432 -0.726891
1.91578 7.85188 2.02538 -0.237045 0.461845 -0.134520
0.00000 9.78944 4.73287 0.148349 -0.263654 0.050122
1.91578 9.78944 3.39507 0.130483 -0.299931 0.030568
0.03565 11.72641 6.04565 0.001535 -0.014713 -0.007046
0.02385 13.84622 10.18977 -0.034202 0.097792 0.106915
1.92467 11.78698 7.47422 -0.010230 -0.019647 -0.020630
1.88095 13.79213 8.80672 -0.005556 0.146479 -0.129597
1.91578 6.00516 8.85954 -0.613625 0.985347 -0.221496
0.00000 7.85188 6.10257 0.002737 0.309481 -0.259703
1.91578 7.85188 7.44401 0.190591 0.010791 -0.288604
0.00000 9.78944 10.15150 0.464934 -0.348365 0.699063
1.91578 9.78944 8.81370 0.062058 0.055829 -0.337800
3.73855 11.71455 0.72943 0.005292 -0.024733 0.010090
3.87654 13.77531 4.67887 -0.017535 0.113672 0.037355
5.79054 11.71980 2.05313 0.007873 0.019830 -0.001176
5.80589 13.66081 3.36726 0.051520 -0.097613 0.072010
3.83155 6.00516 4.68704 -0.071181 0.229591 1.128033
5.74733 6.00516 3.44091 0.058101 -0.171564 -0.584800
3.83155 7.85188 0.68394 -0.101298 0.310449 -0.120195
5.74733 7.85188 2.02538 0.152606 0.298166 -0.228862
3.83155 9.78944 4.73287 -0.173539 -0.405377 0.332880
5.74733 9.78944 3.39507 -0.141365 -0.046467 0.016026
3.77401 11.78808 5.98922 0.035280 -0.018424 0.001766
3.72376 13.72786 10.23726 0.009624 0.159688 0.174784
5.71207 11.66749 7.25032 -0.013504 0.009150 -0.006841
5.71167 13.29277 9.02526 0.022209 0.043042 -0.063971
3.83155 6.00516 10.10567 -0.315838 -0.769067 1.389349
5.74733 6.00516 8.85954 0.540952 0.271650 0.111141
5.74733 7.85188 7.44401 -0.207409 -0.384913 -0.245375
3.83155 9.78944 10.15150 -0.342940 -0.288655 0.378565
5.74733 9.78944 8.81370 -0.149271 0.425066 -0.623493
2.08652 16.85494 7.94511 0.069023 -0.232950 -0.278972
3.95657 16.86528 5.42165 -0.185383 -0.121008 0.043973
1.86036 15.21798 7.84307 0.002453 -0.023607 0.105720
4.01917 15.24308 5.52355 0.009813 -0.044415 -0.046128
7.52358 15.01410 5.79671 -0.014233 0.032958 0.024385
1.73273 15.15759 2.48943 -0.017758 0.052116 -0.016064
0.06624 15.29370 0.16156 -0.013222 -0.064541 -0.011994
5.83109 15.00826 2.28717 0.005191 0.038473 -0.082734
3.70209 15.01195 0.49906 0.073471 -0.110868 -0.055979
5.83236 11.75907 9.81398 -0.053532 -0.067852 -0.002402
-0.08355 4.60358 5.68803 -0.055555 0.053474 0.097869
1.92443 4.51536 2.63491 -0.074610 0.171812 0.338484
1.58494 4.52872 8.13693 0.122288 0.103361 0.082290
3.89646 4.51261 5.46406 0.326339 0.200436 0.059260
5.59004 4.53519 2.61986 0.173382 -0.041864 -0.058043
3.59802 4.63484 0.30425 0.113489 -0.325720 -0.347880
6.04606 4.41866 8.45474 0.251609 0.041284 -0.352740
2.40156 17.49465 6.22104 -0.039618 0.017060 0.024689
3.97373 21.23070 5.06417 -0.002060 0.008332 0.001534
2.89155 21.28962 4.89462 -0.015443 0.003612 0.000321
1.53744 17.20166 5.59405 0.068563 0.016045 0.037554
4.42506 22.21170 4.87352 0.005060 0.021309 -0.001728
2.42962 18.59581 6.26262 -0.000828 -0.017456 -0.026331
4.41073 20.48905 4.38559 0.004442 -0.003238 -0.009018
4.17172 20.93570 6.10176 0.002973 -0.000641 0.015189
0.51139 15.05377 6.53281 0.023637 0.011713 0.010292
2.32972 15.25307 1.70574 0.015023 -0.001779 -0.009617
7.21564 15.31837 1.00224 0.038235 0.010773 -0.030933
5.63056 15.86581 2.72185 -0.017629 0.038818 0.020426
4.50909 15.04649 1.08297 -0.083720 -0.012593 -0.059214
5.73031 11.81161 10.80687 0.006141 -0.032712 0.046668
7.41641 3.73517 5.27635 0.055262 0.256799 -0.197294
2.56144 4.40720 1.89305 0.097775 0.267381 -0.205897
1.12724 3.95703 8.77106 -0.195647 -0.411872 0.062172
3.07521 4.09434 5.77234 -0.202666 0.103947 0.112520
5.17570 3.80607 3.11378 -0.012567 0.106237 0.012630
3.63632 3.74067 10.73214 0.151513 0.576884 0.060976
6.52566 4.32138 7.60020 0.064254 -0.000877 -0.080796
3.64471 17.30775 9.17826 0.091558 0.035683 0.086830
4.01582 17.46836 3.42927 0.014819 0.010875 -0.052290
0.42973 17.75524 8.71610 -0.147704 0.084828 0.073714
5.60403 17.71511 6.25789 0.119600 0.061594 0.043005
-----------------------------------------------------------------------------------
total drift: 0.012904 0.065881 -0.011403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.4350459811 eV
energy without entropy= -425.4352647708 energy(sigma->0) = -425.43511891
d Force = 0.4818213E-01[ 0.374E-01, 0.589E-01] d Energy = 0.4865329E-01-0.471E-03
d Force =-0.1336304E+02[-0.132E+02,-0.135E+02] d Ewald =-0.1336048E+02-0.256E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.048653 1 .order -0.048182 -0.058943 -0.037421
(g-gl).g = 0.256E+00 g.g = 0.190E+00 gl.gl = 0.345E+00
g(Force) = 0.190E+00 g(Stress)= 0.000E+00 ortho = 0.141E-01
gamma = 0.74156
trial = 0.29389
opt step = 0.68509 (harmonic = 0.80488) maximal distance =0.06876856
next E = -425.461064 (d E = -0.07467)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7067737E-02 (-0.1407093E+01)
number of electron 305.0000242 magnetization
augmentation part -2.5928126 magnetization
free energy = -0.425427973379E+03 energy without entropy= -0.425429877160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3557363E-01 (-0.3963451E-01)
number of electron 305.0000242 magnetization
augmentation part -2.5942874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
0.8564
free energy = -0.425463547006E+03 energy without entropy= -0.425462749815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1209387E-02 (-0.8344556E-03)
number of electron 305.0000242 magnetization
augmentation part -2.5897128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.1720 1.4131
free energy = -0.425462337619E+03 energy without entropy= -0.425463072392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3513961E-04 (-0.7823124E-03)
number of electron 305.0000242 magnetization
augmentation part -2.5941897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
1.9967 0.9176 0.7683
free energy = -0.425462372758E+03 energy without entropy= -0.425462119849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6778372E-04 (-0.1575001E-03)
number of electron 305.0000242 magnetization
augmentation part -2.5948035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.2891 0.8939 0.8939 0.8250
free energy = -0.425462440542E+03 energy without entropy= -0.425463275508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1866482E-04 (-0.8087262E-04)
number of electron 305.0000242 magnetization
augmentation part -2.5933423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.3926 0.9741 0.9741 0.8064 0.6557
free energy = -0.425462421877E+03 energy without entropy= -0.425462599579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2867799E-04 (-0.2629024E-04)
number of electron 305.0000242 magnetization
augmentation part -2.5926726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
2.4066 1.2354 1.2354 0.9184 0.9184 0.5911
free energy = -0.425462450555E+03 energy without entropy= -0.425463075365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1841944E-04 (-0.2511587E-05)
number of electron 305.0000242 magnetization
augmentation part -2.5925774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.5676 1.6744 0.9549 0.9549 1.2009 0.8664 0.5807
free energy = -0.425462468975E+03 energy without entropy= -0.425463041226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1979050E-04 (-0.2125600E-05)
number of electron 305.0000242 magnetization
augmentation part -2.5925523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
2.5386 1.3981 1.3104 0.9266 0.9266 0.8261 0.8261 0.6118
free energy = -0.425462488765E+03 energy without entropy= -0.425463037820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6021663E-05 (-0.3888347E-06)
number of electron 305.0000242 magnetization
augmentation part -2.5925523 magnetization
free energy = -0.425462494787E+03 energy without entropy= -0.425463065503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5477 2 -88.7327 3 -88.3386 4 -88.6639 5 -88.8990
6 -88.8504 7 -88.3017 8 -88.4103 9 -88.4955 10 -88.4173
11 -88.4259 12 -88.7245 13 -88.6797 14 -89.1148 15 -89.2373
16 -88.5402 17 -88.6551 18 -88.4918 19 -88.6049 20 -88.5807
21 -89.0170 22 -88.6147 23 -89.0178 24 -89.4681 25 -88.9456
26 -88.4447 27 -88.4902 28 -88.4257 29 -88.5434 30 -88.4780
31 -88.9286 32 -88.4781 33 -88.7296 34 -89.0017 35 -89.2704
36 -88.6068 37 -88.5053 38 -88.6404 39 -90.3846 40 -90.3745
41 -76.3390 42 -76.1215 43 -75.5640 44 -75.3224 45 -75.4158
46 -76.5174 47 -75.8173 48 -76.3540 49 -76.0373 50 -75.5454
51 -76.3685 52 -76.3507 53 -75.8488 54 -76.0804 55 -76.1778
56 -53.9411 57 -53.1649 58 -36.7348 59 -37.7197 60 -36.7353
61 -37.7750 62 -36.6616 63 -36.7105 64 -39.5256 65 -38.9679
66 -39.2485 67 -40.3836 68 -39.4379 69 -40.2494 70 -40.2988
71 -39.1455 72 -40.5136 73 -40.3816 74 -40.1911 75 -40.1713
76 -39.6759 77 -95.9177 78 -96.1337 79 -95.8562 80 -95.8597
E-fermi : 0.8075 XC(G=0): -5.7154 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9180 2.00000
2 -20.8118 2.00000
3 -20.6886 2.00000
4 -20.5465 2.00000
5 -20.3394 2.00000
6 -20.3353 2.00000
7 -20.2323 2.00000
8 -20.1874 2.00000
9 -20.1363 2.00000
10 -20.1116 2.00000
11 -20.0775 2.00000
12 -19.8253 2.00000
13 -19.7654 2.00000
14 -19.6680 2.00000
15 -19.5308 2.00000
16 -16.3070 2.00000
17 -16.1609 2.00000
18 -15.6276 2.00000
19 -15.5622 2.00000
20 -12.9337 2.00000
21 -12.1068 2.00000
22 -10.9620 2.00000
23 -10.5627 2.00000
24 -10.4654 2.00000
25 -10.1492 2.00000
26 -9.9913 2.00000
27 -9.7828 2.00000
28 -9.6558 2.00000
29 -9.5779 2.00000
30 -9.3660 2.00000
31 -9.2840 2.00000
32 -9.1940 2.00000
33 -9.1301 2.00000
34 -9.0257 2.00000
35 -8.9947 2.00000
36 -8.9657 2.00000
37 -8.8383 2.00000
38 -8.7174 2.00000
39 -8.5940 2.00000
40 -8.4967 2.00000
41 -8.3571 2.00000
42 -8.2881 2.00000
43 -8.2566 2.00000
44 -8.2378 2.00000
45 -8.0706 2.00000
46 -7.9511 2.00000
47 -7.6043 2.00000
48 -7.4891 2.00000
49 -7.4286 2.00000
50 -7.2400 2.00000
51 -7.1950 2.00000
52 -7.1103 2.00000
53 -7.0548 2.00000
54 -6.7818 2.00000
55 -6.6773 2.00000
56 -6.6150 2.00000
57 -6.4539 2.00000
58 -6.3697 2.00000
59 -6.3564 2.00000
60 -6.2884 2.00000
61 -6.1594 2.00000
62 -6.0553 2.00000
63 -5.9333 2.00000
64 -5.8124 2.00000
65 -5.7742 2.00000
66 -5.7272 2.00000
67 -5.6390 2.00000
68 -5.5756 2.00000
69 -5.4699 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.558 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.558 37.063 0.000 -0.001 -0.003 0.000 -0.003 -0.006
0.000 0.000 4.268 0.000 -0.000 7.958 0.000 -0.000
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0.000 0.000 7.958 0.000 -0.000 14.849 0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24959.53626-30216.27862 25447.44076 164.57122 107.80674 -186.43874
Hartree 29039.27750-25651.64968 29019.59560 66.35576 21.12525 -70.83647
E(xc) -1156.86996 -1153.71151 -1154.00190 0.43239 0.34747 -0.48298
Local -58192.41268 51846.69071-58539.57077 -203.66571 -109.62346 226.25527
n-local 1436.04553 1434.56575 1421.98526 1.22208 2.58149 -2.78635
augment -204.08066 -213.10721 -209.26057 -1.43775 -0.88277 3.30469
Kinetic 4002.91793 3808.83245 3888.59156 -28.82385 -22.33260 33.19197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.7744160 -15.2976273 4.1404286 -1.3458573 -0.9778858 2.2073897
in kB 10.4927605 -11.6530777 3.1540013 -1.0252165 -0.7449115 1.6814950
external PRESSURE = 0.6645614 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11859 11.78937 0.68337 0.008107 0.012056 -0.013802
0.02466 13.70001 4.77441 -0.109429 -0.057307 0.007188
1.91765 11.77202 2.16983 -0.047174 -0.001915 0.005577
1.90857 13.79217 3.41286 0.096544 -0.025146 -0.011927
0.00000 6.00516 4.68704 -0.138287 -0.645329 1.104024
1.91578 6.00516 3.44091 -0.190269 -0.428864 -0.879648
0.00000 7.85188 0.68394 0.128520 -0.406381 -0.734163
1.91578 7.85188 2.02538 -0.241848 0.466229 -0.130547
0.00000 9.78944 4.73287 0.146435 -0.272103 0.050257
1.91578 9.78944 3.39507 0.133171 -0.295073 0.031993
0.03366 11.72439 6.04713 0.034738 0.026803 -0.046759
0.02465 13.85035 10.19324 -0.063390 -0.053828 -0.010962
1.92467 11.78670 7.47333 -0.024241 -0.021943 -0.008007
1.88050 13.79129 8.80625 0.000524 0.163626 -0.106419
1.91578 6.00516 8.85954 -0.633936 0.984678 -0.187011
0.00000 7.85188 6.10257 -0.001564 0.312275 -0.263261
1.91578 7.85188 7.44401 0.194336 0.008682 -0.281409
0.00000 9.78944 10.15150 0.465860 -0.339144 0.702873
1.91578 9.78944 8.81370 0.060538 0.055057 -0.336610
3.73782 11.71385 0.73101 0.028428 -0.013920 -0.012548
3.87845 13.77676 4.67831 -0.064839 0.078624 0.046913
5.79189 11.71958 2.05266 -0.007706 0.029578 0.013411
5.80428 13.66257 3.36671 0.097996 -0.145772 0.086304
3.83155 6.00516 4.68704 -0.035053 0.180441 1.171749
5.74733 6.00516 3.44091 0.039025 -0.323372 -0.680068
3.83155 7.85188 0.68394 -0.097223 0.316703 -0.126262
5.74733 7.85188 2.02538 0.161896 0.302480 -0.223454
3.83155 9.78944 4.73287 -0.173549 -0.407913 0.326781
5.74733 9.78944 3.39507 -0.141891 -0.045487 0.014824
3.77345 11.78797 5.99012 0.056182 -0.010181 -0.013782
3.72398 13.72934 10.23918 0.005313 0.064405 0.083404
5.71309 11.66794 7.25049 -0.049048 -0.002768 -0.003993
5.71139 13.29074 9.02429 0.039988 0.115725 -0.037092
3.83155 6.00516 10.10567 -0.296384 -0.742514 1.369366
5.74733 6.00516 8.85954 0.588113 0.227351 0.074238
5.74733 7.85188 7.44401 -0.211911 -0.386095 -0.229983
3.83155 9.78944 10.15150 -0.344919 -0.281605 0.381634
5.74733 9.78944 8.81370 -0.146301 0.423179 -0.628281
2.08638 16.85417 7.94485 0.086958 -0.213912 -0.284013
3.95736 16.86425 5.42055 -0.203711 -0.072455 0.075362
1.86080 15.21811 7.84236 0.000103 -0.053460 0.111255
4.01949 15.24331 5.52356 0.016340 -0.063957 -0.041658
7.52314 15.01465 5.79675 -0.009008 0.012292 0.001132
1.73368 15.15852 2.48905 -0.034948 0.023687 0.019079
0.06626 15.29251 0.16235 0.048170 0.059158 -0.033362
5.83082 15.00773 2.28766 0.011425 0.028032 -0.133228
3.70306 15.00988 0.49799 0.030838 -0.035944 -0.024776
5.83256 11.76093 9.81418 -0.044832 -0.121335 0.000154
-0.07919 4.60677 5.70307 -0.089625 0.089196 0.001925
1.93504 4.51654 2.64183 0.233723 0.100259 -0.134896
1.57503 4.53545 8.13590 -0.076503 -0.260346 0.353968
3.90526 4.52042 5.48639 0.252176 0.268783 0.019050
5.59145 4.53098 2.60903 0.280240 0.275111 -0.043523
3.60431 4.64189 0.31299 0.082842 -0.500777 -0.391237
6.07111 4.42248 8.45247 0.493501 0.013111 -1.007696
2.40161 17.49452 6.22083 -0.026578 0.023611 0.017353
3.97354 21.23154 5.06428 0.000270 0.010032 0.002998
2.89170 21.29024 4.89496 -0.027911 0.004453 -0.001606
1.53743 17.20159 5.59374 0.069874 0.016375 0.039255
4.42455 22.21239 4.87376 0.008869 0.029711 -0.003412
2.42957 18.59621 6.26214 0.000886 -0.034341 -0.026659
4.41047 20.49032 4.38577 0.009468 -0.011421 -0.016710
4.17174 20.93645 6.10149 0.004615 -0.003077 0.024330
0.51138 15.05387 6.53233 0.027186 0.013513 0.015350
2.32983 15.25314 1.70547 0.027344 -0.001806 -0.021714
7.21757 15.32007 1.00079 -0.019370 0.020466 0.071421
5.63065 15.86464 2.72089 -0.028188 0.089438 0.042646
4.50818 15.04568 1.08177 -0.038614 -0.006572 -0.024579
5.72888 11.81135 10.80638 0.001916 -0.025476 0.064070
7.43134 3.74029 5.28225 0.056898 0.241922 -0.172427
2.55028 4.44647 1.86095 -0.166629 0.223674 0.168655
1.12885 3.93525 8.76758 0.034785 -0.043930 -0.246655
3.07926 4.11132 5.79805 -0.158419 0.109299 0.105787
5.18037 3.80962 3.10914 -0.105596 -0.065992 0.105776
3.65624 3.74015 10.75022 0.135390 0.724856 0.128685
6.51547 4.33545 7.55632 -0.214193 0.085181 0.599065
3.64514 17.30755 9.17829 0.083791 0.034287 0.082426
4.01602 17.46879 3.42954 0.016305 0.010304 -0.065592
0.42966 17.75403 8.71565 -0.154299 0.088823 0.079186
5.60397 17.71583 6.25756 0.117761 0.057990 0.040271
-----------------------------------------------------------------------------------
total drift: 0.002187 0.055037 -0.003989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.4624947868 eV
energy without entropy= -425.4630655033 energy(sigma->0) = -425.46268503
d Force = 0.2661145E-01[ 0.341E-02, 0.498E-01] d Energy = 0.2744881E-01-0.837E-03
d Force =-0.1742331E+02[-0.172E+02,-0.176E+02] d Ewald =-0.1741676E+02-0.655E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6030018E-02 (-0.1540381E+01)
number of electron 305.0000307 magnetization
augmentation part -2.5909002 magnetization
free energy = -0.425468518783E+03 energy without entropy= -0.425472484998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4239081E-01 (-0.4750168E-01)
number of electron 305.0000308 magnetization
augmentation part -2.5854782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
0.8500
free energy = -0.425510909591E+03 energy without entropy= -0.425511746420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1896424E-02 (-0.1146050E-02)
number of electron 305.0000308 magnetization
augmentation part -2.5863215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
1.2289 1.2289
free energy = -0.425509013167E+03 energy without entropy= -0.425511009513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4268741E-03 (-0.6623734E-03)
number of electron 305.0000307 magnetization
augmentation part -2.5906730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
1.8105 1.0424 0.7914
free energy = -0.425508586293E+03 energy without entropy= -0.425509681306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1591434E-03 (-0.2184444E-03)
number of electron 305.0000307 magnetization
augmentation part -2.5902205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2302 0.8704 0.8659 0.8659
free energy = -0.425508745436E+03 energy without entropy= -0.425510785979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3436326E-06 (-0.7161938E-04)
number of electron 305.0000307 magnetization
augmentation part -2.5901239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.3806 1.0184 1.0184 0.6282 0.7634
free energy = -0.425508745780E+03 energy without entropy= -0.425510071004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2725728E-04 (-0.3165456E-04)
number of electron 305.0000308 magnetization
augmentation part -2.5896217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
2.4314 1.1049 1.1049 0.8542 0.8542 0.5744
free energy = -0.425508773037E+03 energy without entropy= -0.425510453847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4114099E-05 (-0.2242078E-05)
number of electron 305.0000308 magnetization
augmentation part -2.5896217 magnetization
free energy = -0.425508777151E+03 energy without entropy= -0.425510497386E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5503 2 -88.7401 3 -88.3430 4 -88.6722 5 -88.9032
6 -88.8572 7 -88.3024 8 -88.4209 9 -88.4970 10 -88.4218
11 -88.4291 12 -88.7229 13 -88.6833 14 -89.1178 15 -89.2469
16 -88.5414 17 -88.6566 18 -88.4940 19 -88.6086 20 -88.5825
21 -89.0267 22 -88.6172 23 -89.0225 24 -89.4789 25 -88.9484
26 -88.4558 27 -88.4931 28 -88.4318 29 -88.5444 30 -88.4828
31 -88.9265 32 -88.4793 33 -88.7281 34 -89.0217 35 -89.2749
36 -88.6029 37 -88.5099 38 -88.6417 39 -90.4020 40 -90.3956
41 -76.3806 42 -76.1583 43 -75.5681 44 -75.3238 45 -75.4313
46 -76.5105 47 -75.8430 48 -76.3508 49 -76.0424 50 -75.5563
51 -76.3571 52 -76.3664 53 -75.8382 54 -76.1032 55 -76.1248
56 -53.9651 57 -53.1623 58 -36.7310 59 -37.7561 60 -36.7306
61 -37.8033 62 -36.6570 63 -36.7058 64 -39.5320 65 -38.9691
66 -39.2638 67 -40.3643 68 -39.4813 69 -40.2427 70 -40.3049
71 -39.0915 72 -40.4949 73 -40.2912 74 -40.1198 75 -40.3983
76 -39.7248 77 -95.9074 78 -96.1373 79 -95.8330 80 -95.8471
E-fermi : 0.8067 XC(G=0): -5.7074 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9094 2.00000
2 -20.8008 2.00000
3 -20.6676 2.00000
4 -20.5218 2.00000
5 -20.3847 2.00000
6 -20.3439 2.00000
7 -20.3154 2.00000
8 -20.1819 2.00000
9 -20.1794 2.00000
10 -20.1171 2.00000
11 -20.0827 2.00000
12 -19.8301 2.00000
13 -19.7886 2.00000
14 -19.6808 2.00000
15 -19.5337 2.00000
16 -16.2930 2.00000
17 -16.1355 2.00000
18 -15.6125 2.00000
19 -15.5346 2.00000
20 -12.9713 2.00000
21 -12.1022 2.00000
22 -10.9655 2.00000
23 -10.5631 2.00000
24 -10.4683 2.00000
25 -10.1516 2.00000
26 -10.0057 2.00000
27 -9.8045 2.00000
28 -9.6591 2.00000
29 -9.5846 2.00000
30 -9.3732 2.00000
31 -9.2890 2.00000
32 -9.1786 2.00000
33 -9.1291 2.00000
34 -9.0358 2.00000
35 -9.0025 2.00000
36 -8.9517 2.00000
37 -8.8524 2.00000
38 -8.7209 2.00000
39 -8.6221 2.00000
40 -8.4986 2.00000
41 -8.3709 2.00000
42 -8.2736 2.00000
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63 -5.9391 2.00000
64 -5.8206 2.00000
65 -5.7786 2.00000
66 -5.7302 2.00000
67 -5.6465 2.00000
68 -5.5858 2.00000
69 -5.4724 2.00000
70 -5.4297 2.00000
71 -5.3243 2.00000
72 -5.2289 2.00000
73 -5.1136 2.00000
74 -5.0713 2.00000
75 -5.0477 2.00000
76 -4.9682 2.00000
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78 -4.7050 2.00000
79 -4.5706 2.00000
80 -4.5549 2.00000
81 -4.5248 2.00000
82 -4.4917 2.00000
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85 -4.3958 2.00000
86 -4.3390 2.00000
87 -4.3054 2.00000
88 -4.2414 2.00000
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98 -3.6426 2.00000
99 -3.5823 2.00000
100 -3.5339 2.00000
101 -3.5133 2.00000
102 -3.4339 2.00000
103 -3.3952 2.00000
104 -3.3548 2.00000
105 -3.3217 2.00000
106 -3.3025 2.00000
107 -3.2357 2.00000
108 -3.2017 2.00000
109 -3.1451 2.00000
110 -3.0904 2.00000
111 -2.9853 2.00000
112 -2.9567 2.00000
113 -2.9010 2.00000
114 -2.8369 2.00000
115 -2.8010 2.00000
116 -2.7651 2.00000
117 -2.6952 2.00000
118 -2.6666 2.00000
119 -2.6019 2.00000
120 -2.5614 2.00000
121 -2.5454 2.00000
122 -2.5285 2.00000
123 -2.4789 2.00000
124 -2.4658 2.00000
125 -2.3020 2.00000
126 -2.1741 2.00000
127 -2.1329 2.00000
128 -2.0260 2.00000
129 -1.7599 2.00000
130 -1.6886 2.00000
131 -1.5915 2.00000
132 -1.5515 2.00000
133 -1.4909 2.00000
134 -1.3242 2.00000
135 -1.3179 2.00000
136 -1.1994 2.00000
137 -1.1572 2.00000
138 -1.0826 2.00000
139 -0.9745 2.00000
140 -0.9210 2.00000
141 -0.9057 2.00000
142 -0.8337 2.00000
143 -0.7680 2.00000
144 -0.7448 2.00000
145 -0.5846 2.00000
146 -0.5281 2.00000
147 -0.3818 2.00000
148 -0.1781 2.00000
149 -0.1405 2.00000
150 0.0465 2.00000
151 0.4039 2.01530
152 0.6292 2.01834
153 0.9049 0.26959
154 1.1505 -0.03544
155 1.3038 -0.00247
156 1.6111 -0.00000
157 1.8094 -0.00000
158 1.9194 -0.00000
159 1.9744 -0.00000
160 2.0721 -0.00000
161 2.1250 -0.00000
162 2.1979 -0.00000
163 2.2487 -0.00000
164 2.2540 -0.00000
165 2.4258 -0.00000
166 2.4926 -0.00000
167 2.5981 -0.00000
168 2.7533 -0.00000
169 2.7639 -0.00000
170 2.8598 -0.00000
171 2.9334 -0.00000
172 3.0756 -0.00000
173 3.1956 -0.00000
174 3.3071 -0.00000
175 3.3501 -0.00000
176 3.4234 -0.00000
177 3.5251 -0.00000
178 3.5947 -0.00000
179 3.6650 -0.00000
180 3.7166 -0.00000
181 3.7649 -0.00000
182 3.8241 -0.00000
183 3.8636 -0.00000
184 3.9048 -0.00000
185 3.9926 -0.00000
186 4.0359 -0.00000
187 4.1223 -0.00000
188 4.1799 -0.00000
189 4.2097 -0.00000
190 4.2278 -0.00000
191 4.2589 -0.00000
192 4.3200 -0.00000
193 4.4187 -0.00000
194 4.5024 -0.00000
195 4.5863 -0.00000
196 4.6818 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9089 2.00000
2 -20.7964 2.00000
3 -20.6639 2.00000
4 -20.5220 2.00000
5 -20.3828 2.00000
6 -20.3523 2.00000
7 -20.3095 2.00000
8 -20.1856 2.00000
9 -20.1799 2.00000
10 -20.1303 2.00000
11 -20.0815 2.00000
12 -19.8287 2.00000
13 -19.7765 2.00000
14 -19.6809 2.00000
15 -19.5349 2.00000
16 -16.2747 2.00000
17 -16.1445 2.00000
18 -15.6523 2.00000
19 -15.5072 2.00000
20 -12.9719 2.00000
21 -12.1021 2.00000
22 -10.5469 2.00000
23 -10.5299 2.00000
24 -10.4029 2.00000
25 -10.1391 2.00000
26 -10.0847 2.00000
27 -9.8691 2.00000
28 -9.7810 2.00000
29 -9.6431 2.00000
30 -9.5749 2.00000
31 -9.4046 2.00000
32 -9.3197 2.00000
33 -9.2294 2.00000
34 -9.1249 2.00000
35 -9.0949 2.00000
36 -9.0395 2.00000
37 -8.8776 2.00000
38 -8.8368 2.00000
39 -8.6538 2.00000
40 -8.6232 2.00000
41 -8.4427 2.00000
42 -8.3985 2.00000
43 -8.2409 2.00000
44 -8.1799 2.00000
45 -8.0009 2.00000
46 -7.8758 2.00000
47 -7.7478 2.00000
48 -7.4945 2.00000
49 -7.3222 2.00000
50 -7.2456 2.00000
51 -7.1537 2.00000
52 -7.1165 2.00000
53 -6.9453 2.00000
54 -6.8767 2.00000
55 -6.6618 2.00000
56 -6.5642 2.00000
57 -6.3933 2.00000
58 -6.2983 2.00000
59 -6.2269 2.00000
60 -6.0297 2.00000
61 -6.0095 2.00000
62 -5.9020 2.00000
63 -5.7893 2.00000
64 -5.6859 2.00000
65 -5.5574 2.00000
66 -5.4849 2.00000
67 -5.4753 2.00000
68 -5.4179 2.00000
69 -5.2779 2.00000
70 -5.2038 2.00000
71 -5.1538 2.00000
72 -5.0610 2.00000
73 -5.0131 2.00000
74 -4.9322 2.00000
75 -4.8415 2.00000
76 -4.7496 2.00000
77 -4.6657 2.00000
78 -4.6330 2.00000
79 -4.5334 2.00000
80 -4.5308 2.00000
81 -4.5115 2.00000
82 -4.5093 2.00000
83 -4.4843 2.00000
84 -4.4388 2.00000
85 -4.3746 2.00000
86 -4.2289 2.00000
87 -4.2173 2.00000
88 -4.2058 2.00000
89 -4.1318 2.00000
90 -4.1080 2.00000
91 -4.0717 2.00000
92 -3.9946 2.00000
93 -3.9452 2.00000
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95 -3.8445 2.00000
96 -3.8162 2.00000
97 -3.7880 2.00000
98 -3.7429 2.00000
99 -3.7136 2.00000
100 -3.6153 2.00000
101 -3.5756 2.00000
102 -3.5071 2.00000
103 -3.4575 2.00000
104 -3.4333 2.00000
105 -3.3704 2.00000
106 -3.3001 2.00000
107 -3.2720 2.00000
108 -3.2386 2.00000
109 -3.2126 2.00000
110 -3.1174 2.00000
111 -3.0612 2.00000
112 -3.0152 2.00000
113 -2.9794 2.00000
114 -2.9455 2.00000
115 -2.8775 2.00000
116 -2.8164 2.00000
117 -2.7487 2.00000
118 -2.7381 2.00000
119 -2.7106 2.00000
120 -2.5383 2.00000
121 -2.5106 2.00000
122 -2.4686 2.00000
123 -2.4080 2.00000
124 -2.3500 2.00000
125 -2.2983 2.00000
126 -2.2383 2.00000
127 -2.2332 2.00000
128 -2.1503 2.00000
129 -2.1175 2.00000
130 -2.0354 2.00000
131 -1.9900 2.00000
132 -1.8764 2.00000
133 -1.7688 2.00000
134 -1.7356 2.00000
135 -1.6513 2.00000
136 -1.5332 2.00000
137 -1.4499 2.00000
138 -1.3887 2.00000
139 -1.2578 2.00000
140 -1.0996 2.00000
141 -1.0814 2.00000
142 -0.9961 2.00000
143 -0.9090 2.00000
144 -0.8601 2.00000
145 -0.8213 2.00000
146 -0.7540 2.00000
147 -0.6781 2.00000
148 -0.6080 2.00000
149 -0.5352 2.00000
150 -0.3544 2.00000
151 -0.1188 2.00000
152 0.2772 2.00117
153 0.6482 1.97611
154 1.0118 -0.05515
155 1.4604 -0.00004
156 1.7039 -0.00000
157 1.7434 -0.00000
158 1.9185 -0.00000
159 2.2233 -0.00000
160 2.3179 -0.00000
161 2.4394 -0.00000
162 2.6923 -0.00000
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166 3.0942 -0.00000
167 3.2126 -0.00000
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169 3.2963 -0.00000
170 3.3995 -0.00000
171 3.4692 -0.00000
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174 3.6392 -0.00000
175 3.7380 -0.00000
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177 3.8370 -0.00000
178 3.8561 -0.00000
179 3.9498 -0.00000
180 3.9638 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9093 2.00000
2 -20.8005 2.00000
3 -20.6669 2.00000
4 -20.5223 2.00000
5 -20.3857 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24972.06126-30241.43105 25477.86002 160.33320 107.14577 -182.79753
Hartree 29056.55805-25672.14604 29039.29518 65.54722 20.70366 -68.54003
E(xc) -1156.89941 -1153.74662 -1153.97944 0.42241 0.32650 -0.47552
Local -58224.13433 51892.70764-58587.47008 -199.27031 -108.68658 220.99761
n-local 1435.57776 1434.27304 1421.81955 1.17525 2.58808 -2.89475
augment -203.95114 -213.10061 -209.36024 -1.38860 -0.85014 3.26238
Kinetic 4004.57870 3809.24347 3886.72864 -28.21414 -21.51308 32.63670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1513888 -14.8396737 4.2541141 -1.3949804 -0.2857758 2.1888498
in kB 10.0181650 -11.3042282 3.2406020 -1.0626364 -0.2176918 1.6673721
external PRESSURE = 0.6515129 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.170E+02 0.608E+03 -.711E+02 -.260E+02 -.633E+03 0.962E+02 0.914E+01 0.255E+02 -.256E+02 0.352E-01 0.150E-02 -.317E-01
0.380E+02 -.417E+03 0.289E+02 -.368E+02 0.416E+03 -.281E+02 -.114E+01 0.113E+01 -.800E+00 -.638E-03 -.264E-03 -.246E-02
-.454E+00 -.262E+03 0.138E+02 0.603E+00 0.262E+03 -.139E+02 -.147E+00 0.211E+00 0.952E-01 -.758E-03 -.125E-02 -.404E-03
0.525E+02 -.659E+02 0.121E+02 -.579E+02 0.662E+02 -.130E+02 0.541E+01 -.297E+00 0.861E+00 0.908E-05 -.503E-03 -.244E-04
0.461E+02 -.912E+02 0.395E+02 -.503E+02 0.899E+02 -.426E+02 0.423E+01 0.137E+01 0.307E+01 0.133E-03 -.172E-03 -.399E-03
-.218E+02 -.867E+02 0.114E+02 0.241E+02 0.916E+02 -.124E+02 -.226E+01 -.491E+01 0.958E+00 -.186E-03 -.472E-03 0.245E-04
0.914E+01 -.152E+03 0.211E+01 -.903E+01 0.157E+03 -.196E+01 -.963E-01 -.542E+01 -.166E+00 -.491E-04 -.478E-03 -.641E-03
-.222E+02 -.484E+02 0.390E+02 0.244E+02 0.446E+02 -.425E+02 -.222E+01 0.375E+01 0.343E+01 -.196E-03 -.542E-03 -.554E-04
-.101E+02 -.608E+02 -.489E+02 0.111E+02 0.593E+02 0.541E+02 -.102E+01 0.148E+01 -.520E+01 -.228E-03 -.330E-03 -.352E-03
-.298E+02 -.578E+02 -.466E+02 0.349E+02 0.583E+02 0.525E+02 -.509E+01 -.488E+00 -.594E+01 -.190E-03 0.579E-04 -.698E-03
-.302E+02 -.856E+02 0.508E+02 0.347E+02 0.865E+02 -.569E+02 -.452E+01 -.936E+00 0.619E+01 -.706E-04 0.127E-04 0.461E-03
0.318E+02 -.875E+02 -.550E+02 -.359E+02 0.880E+02 0.619E+02 0.403E+01 -.448E+00 -.684E+01 -.328E-03 -.320E-03 0.817E-03
0.176E+01 -.153E+03 -.253E+02 -.337E+01 0.160E+03 0.287E+02 0.160E+01 -.706E+01 -.336E+01 -.231E-04 -.314E-03 -.899E-04
-.501E+02 -.748E+02 -.287E+02 0.561E+02 0.753E+02 0.333E+02 -.603E+01 -.469E+00 -.450E+01 0.407E-04 -.246E-03 0.172E-03
0.723E+01 -.746E+00 -.702E+02 -.794E+01 0.997E+00 0.770E+02 0.714E+00 -.271E+00 -.675E+01 -.105E-03 -.151E-03 -.167E-03
0.105E+02 0.175E+03 0.340E+02 -.116E+02 -.182E+03 -.376E+02 0.116E+01 0.732E+01 0.340E+01 -.232E-03 -.879E-03 -.739E-03
-.261E+02 0.101E+03 0.545E+02 0.302E+02 -.101E+03 -.602E+02 -.427E+01 0.447E+00 0.598E+01 -.129E-02 0.162E-02 0.161E-02
0.334E+02 0.152E+03 -.570E+02 -.370E+02 -.157E+03 0.617E+02 0.365E+01 0.524E+01 -.493E+01 0.501E-03 0.217E-02 -.764E-03
0.622E+02 0.132E+03 -.297E+02 -.688E+02 -.135E+03 0.324E+02 0.674E+01 0.348E+01 -.270E+01 -.212E-02 0.769E-03 0.150E-02
0.272E+02 0.165E+03 -.323E+02 -.307E+02 -.171E+03 0.364E+02 0.348E+01 0.619E+01 -.406E+01 -.316E-03 0.540E-03 0.526E-03
-.568E+01 0.177E+03 0.325E+02 0.641E+01 -.185E+03 -.358E+02 -.547E+00 0.771E+01 0.308E+01 -.121E-03 0.206E-02 -.121E-03
-.212E+02 0.104E+03 0.563E+02 0.243E+02 -.105E+03 -.630E+02 -.312E+01 0.771E+00 0.700E+01 -.194E-02 0.155E-02 0.529E-02
-.118E+03 -.722E+03 -.143E+03 0.120E+03 0.722E+03 0.145E+03 -.216E+01 -.618E+00 -.184E+01 0.233E-02 -.207E-02 0.134E-02
-.571E+00 -.752E+03 0.174E+03 0.180E+00 0.753E+03 -.177E+03 0.401E+00 -.120E+01 0.263E+01 -.877E-03 -.776E-03 -.621E-03
0.122E+03 -.763E+03 -.114E+03 -.125E+03 0.764E+03 0.115E+03 0.230E+01 -.114E+01 -.116E+01 -.266E-02 -.118E-02 -.106E-02
-.129E+03 -.724E+03 -.426E+02 0.132E+03 0.725E+03 0.439E+02 -.238E+01 -.106E+01 -.135E+01 0.229E-02 0.229E-04 -.248E-02
-----------------------------------------------------------------------------------------------
-.201E+02 -.331E+01 -.247E+02 0.853E-13 -.205E-11 0.156E-12 0.200E+02 0.334E+01 0.247E+02 0.625E-01 0.773E-02 -.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11857 11.79059 0.68251 0.002080 0.007450 -0.018668
0.02450 13.69978 4.77295 -0.102600 -0.044041 0.052269
1.91672 11.77199 2.16912 -0.041763 -0.006610 0.015085
1.90922 13.79122 3.41309 0.093132 0.010735 -0.038666
0.00000 6.00516 4.68704 -0.132961 -0.642567 1.165783
1.91578 6.00516 3.44091 -0.205009 -0.357233 -0.799330
0.00000 7.85188 0.68394 0.126184 -0.412973 -0.739666
1.91578 7.85188 2.02538 -0.245871 0.468850 -0.127002
0.00000 9.78944 4.73287 0.143950 -0.279710 0.050560
1.91578 9.78944 3.39507 0.135700 -0.290019 0.034205
0.03255 11.72314 6.04760 0.046952 0.044404 -0.063963
0.02428 13.85293 10.19597 -0.053439 -0.141672 -0.103545
1.92427 11.78611 7.47246 -0.022388 -0.009519 0.001195
1.88013 13.79328 8.80409 0.005107 0.076643 -0.010772
1.91578 6.00516 8.85954 -0.665357 0.923534 -0.167230
0.00000 7.85188 6.10257 -0.004066 0.316908 -0.267349
1.91578 7.85188 7.44401 0.195308 0.003237 -0.280989
0.00000 9.78944 10.15150 0.467901 -0.332964 0.705591
1.91578 9.78944 8.81370 0.057464 0.053669 -0.332107
3.73767 11.71302 0.73214 0.034356 0.000143 -0.023198
3.87898 13.77928 4.67861 -0.073792 -0.014100 0.020121
5.79290 11.71988 2.05248 -0.014863 0.019308 0.020114
5.80455 13.66164 3.36768 0.089962 -0.108209 0.043705
3.83155 6.00516 4.68704 0.002751 0.206680 1.173140
5.74733 6.00516 3.44091 0.041609 -0.362573 -0.726363
3.83155 7.85188 0.68394 -0.089399 0.318135 -0.127735
5.74733 7.85188 2.02538 0.170620 0.308250 -0.215983
3.83155 9.78944 4.73287 -0.171192 -0.412029 0.318805
5.74733 9.78944 3.39507 -0.142111 -0.043307 0.010437
3.77391 11.78770 5.99064 0.051108 0.001612 -0.023977
3.72425 13.73166 10.24218 -0.002143 -0.053004 -0.046202
5.71314 11.66827 7.25057 -0.054069 -0.010350 0.005527
5.71181 13.29094 9.02286 0.032196 0.116493 0.012017
3.83155 6.00516 10.10567 -0.282801 -0.794851 1.372465
5.74733 6.00516 8.85954 0.680441 0.053877 -0.021806
5.74733 7.85188 7.44401 -0.215387 -0.381827 -0.212193
3.83155 9.78944 10.15150 -0.345867 -0.279091 0.381014
5.74733 9.78944 8.81370 -0.145944 0.424704 -0.633761
2.08769 16.84999 7.93994 0.044000 -0.057713 -0.097707
3.95465 16.86218 5.42087 -0.086300 0.025609 0.059834
1.86118 15.21734 7.84361 -0.001483 -0.050848 0.044303
4.02003 15.24244 5.52288 0.009724 -0.025957 -0.001669
7.52262 15.01532 5.79681 0.013615 -0.010140 -0.002333
1.73389 15.15970 2.48905 -0.013787 -0.009289 0.018612
0.06707 15.29250 0.16247 0.054127 0.130494 0.002397
5.83079 15.00775 2.28587 0.001137 0.044692 -0.083465
3.70438 15.00754 0.49668 -0.039945 0.061521 0.013900
5.83200 11.76050 9.81436 -0.042828 -0.103892 0.006515
-0.07700 4.61093 5.71575 -0.091248 0.163575 -0.094619
1.94783 4.51919 2.64543 0.326960 0.076207 -0.368377
1.56542 4.53681 8.14090 -0.028620 -0.262370 0.317187
3.91682 4.53144 5.50550 -0.124207 0.119858 0.125130
5.59728 4.53199 2.59919 0.179262 0.154342 0.138260
3.61096 4.63953 0.31388 -0.002320 0.335324 -0.064817
6.10036 4.42591 8.43390 0.153722 0.228563 -0.522599
2.40120 17.49480 6.22094 -0.002375 0.011071 -0.007627
3.97338 21.23240 5.06443 0.001453 0.006945 0.002461
2.89138 21.29084 4.89522 -0.023750 0.005299 -0.001003
1.53857 17.20180 5.59413 0.032552 0.006861 0.014163
4.42426 22.21347 4.87392 0.006705 0.025790 -0.002365
2.42954 18.59598 6.26130 0.004472 -0.024671 -0.016725
4.41040 20.49121 4.38565 0.007574 -0.007083 -0.013068
4.17183 20.93703 6.10166 0.004129 -0.000975 0.019736
0.51182 15.05418 6.53219 0.002837 0.006628 -0.008089
2.33037 15.25316 1.70488 0.008243 -0.002875 0.003035
7.21887 15.32183 1.00075 -0.028640 0.026186 0.088572
5.63025 15.86514 2.72079 -0.017161 0.043358 0.017834
4.50677 15.04488 1.08035 0.036541 0.003730 0.033825
5.72771 11.81072 10.80702 0.002479 -0.021070 0.043660
7.44485 3.74860 5.28436 0.047894 0.175127 -0.161302
2.53813 4.48321 1.83673 -0.222512 0.127961 0.314443
1.13078 3.91619 8.76058 0.033586 0.027947 -0.229303
3.08005 4.12742 5.82144 0.176979 0.248343 -0.005978
5.18255 3.81152 3.10699 -0.011303 0.086801 -0.028850
3.67524 3.75170 10.76757 0.181213 -0.061693 -0.207482
6.50335 4.34869 7.52931 0.026514 0.061294 0.233545
3.64689 17.30794 9.17967 0.019517 0.010552 0.020594
4.01645 17.46931 3.42868 0.010190 -0.003069 -0.034125
0.42704 17.75447 8.71658 -0.054938 0.032522 0.027794
5.60587 17.71740 6.25795 0.040192 0.017058 0.004177
-----------------------------------------------------------------------------------
total drift: -0.005052 0.043024 -0.002269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5087771514 eV
energy without entropy= -425.5104973862 energy(sigma->0) = -425.50935056
d Force = 0.4594427E-01[ 0.212E-01, 0.707E-01] d Energy = 0.4628236E-01-0.338E-03
d Force =-0.1779180E+02[-0.177E+02,-0.179E+02] d Ewald =-0.1779185E+02 0.460E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.046282 1 .order -0.045944 -0.070731 -0.021158
(g-gl).g = 0.183E+00 g.g = 0.198E+00 gl.gl = 0.190E+00
g(Force) = 0.198E+00 g(Stress)= 0.000E+00 ortho = 0.872E-02
gamma = 0.96061
trial = 0.34270
opt step = 0.48102 (harmonic = 0.48896) maximal distance =0.05157243
next E = -425.513069 (d E = -0.05057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1973288E-02 (-0.2510411E+00)
number of electron 305.0000299 magnetization
augmentation part -2.5893349 magnetization
free energy = -0.425506799750E+03 energy without entropy= -0.425509809185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6822884E-02 (-0.7682148E-02)
number of electron 305.0000299 magnetization
augmentation part -2.5874359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
0.8612
free energy = -0.425513622633E+03 energy without entropy= -0.425515504492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2829213E-03 (-0.1955477E-03)
number of electron 305.0000299 magnetization
augmentation part -2.5875969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
1.2244 1.2244
free energy = -0.425513339712E+03 energy without entropy= -0.425515553718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5680327E-04 (-0.1023919E-03)
number of electron 305.0000299 magnetization
augmentation part -2.5887387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
1.8309 1.0174 0.8386
free energy = -0.425513282909E+03 energy without entropy= -0.425515272678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3573365E-04 (-0.3313060E-04)
number of electron 305.0000299 magnetization
augmentation part -2.5886779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.2731 0.8909 0.9141 0.9141
free energy = -0.425513318642E+03 energy without entropy= -0.425515589693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3859219E-05 (-0.1265670E-04)
number of electron 305.0000299 magnetization
augmentation part -2.5887018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.3839 1.0186 1.0186 0.7594 0.6614
free energy = -0.425513322502E+03 energy without entropy= -0.425515307073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.7137292E-05 (-0.4924293E-05)
number of electron 305.0000299 magnetization
augmentation part -2.5887018 magnetization
free energy = -0.425513329639E+03 energy without entropy= -0.425515470698E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5521 2 -88.7438 3 -88.3454 4 -88.6763 5 -88.9056
6 -88.8610 7 -88.3034 8 -88.4260 9 -88.4982 10 -88.4243
11 -88.4310 12 -88.7230 13 -88.6854 14 -89.1196 15 -89.2518
16 -88.5426 17 -88.6580 18 -88.4956 19 -88.6108 20 -88.5840
21 -89.0313 22 -88.6189 23 -89.0252 24 -89.4850 25 -88.9506
26 -88.4610 27 -88.4951 28 -88.4345 29 -88.5454 30 -88.4853
31 -88.9264 32 -88.4805 33 -88.7283 34 -89.0303 35 -89.2774
36 -88.6022 37 -88.5124 38 -88.6429 39 -90.4094 40 -90.4046
41 -76.3960 42 -76.1725 43 -75.5707 44 -75.3256 45 -75.4372
46 -76.5090 47 -75.8532 48 -76.3504 49 -76.0438 50 -75.5639
51 -76.3538 52 -76.3727 53 -75.8343 54 -76.1105 55 -76.1045
56 -53.9752 57 -53.1611 58 -36.7292 59 -37.7715 60 -36.7285
61 -37.8155 62 -36.6548 63 -36.7036 64 -39.5353 65 -38.9704
66 -39.2705 67 -40.3573 68 -39.4996 69 -40.2407 70 -40.3064
71 -39.0657 72 -40.4861 73 -40.2560 74 -40.0915 75 -40.4981
76 -39.7427 77 -95.9034 78 -96.1393 79 -95.8238 80 -95.8426
E-fermi : 0.8055 XC(G=0): -5.7065 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9067 2.00000
2 -20.7976 2.00000
3 -20.6594 2.00000
4 -20.5118 2.00000
5 -20.4047 2.00000
6 -20.3789 2.00000
7 -20.3173 2.00000
8 -20.2003 2.00000
9 -20.1744 2.00000
10 -20.1335 2.00000
11 -20.0690 2.00000
12 -19.8324 2.00000
13 -19.7980 2.00000
14 -19.6847 2.00000
15 -19.5354 2.00000
16 -16.2882 2.00000
17 -16.1253 2.00000
18 -15.6068 2.00000
19 -15.5234 2.00000
20 -12.9871 2.00000
21 -12.1001 2.00000
22 -10.9677 2.00000
23 -10.5640 2.00000
24 -10.4704 2.00000
25 -10.1534 2.00000
26 -10.0122 2.00000
27 -9.8139 2.00000
28 -9.6612 2.00000
29 -9.5883 2.00000
30 -9.3767 2.00000
31 -9.2925 2.00000
32 -9.1729 2.00000
33 -9.1291 2.00000
34 -9.0411 2.00000
35 -9.0052 2.00000
36 -8.9461 2.00000
37 -8.8586 2.00000
38 -8.7224 2.00000
39 -8.6322 2.00000
40 -8.5000 2.00000
41 -8.3779 2.00000
42 -8.2695 2.00000
43 -8.2588 2.00000
44 -8.2383 2.00000
45 -8.0789 2.00000
46 -7.9522 2.00000
47 -7.6089 2.00000
48 -7.5022 2.00000
49 -7.4398 2.00000
50 -7.2452 2.00000
51 -7.1936 2.00000
52 -7.1176 2.00000
53 -7.0616 2.00000
54 -6.7867 2.00000
55 -6.6815 2.00000
56 -6.6273 2.00000
57 -6.4636 2.00000
58 -6.3806 2.00000
59 -6.3698 2.00000
60 -6.2957 2.00000
61 -6.1756 2.00000
62 -6.0642 2.00000
63 -5.9419 2.00000
64 -5.8258 2.00000
65 -5.7805 2.00000
66 -5.7323 2.00000
67 -5.6501 2.00000
68 -5.5903 2.00000
69 -5.4748 2.00000
70 -5.4343 2.00000
71 -5.3204 2.00000
72 -5.2302 2.00000
73 -5.1139 2.00000
74 -5.0766 2.00000
75 -5.0503 2.00000
76 -4.9700 2.00000
77 -4.8189 2.00000
78 -4.7064 2.00000
79 -4.5718 2.00000
80 -4.5559 2.00000
81 -4.5231 2.00000
82 -4.4898 2.00000
83 -4.4671 2.00000
84 -4.4135 2.00000
85 -4.3988 2.00000
86 -4.3435 2.00000
87 -4.3083 2.00000
88 -4.2385 2.00000
89 -4.1409 2.00000
90 -4.0745 2.00000
91 -4.0477 2.00000
92 -4.0117 2.00000
93 -3.9862 2.00000
94 -3.8927 2.00000
95 -3.8147 2.00000
96 -3.7788 2.00000
97 -3.6932 2.00000
98 -3.6436 2.00000
99 -3.5876 2.00000
100 -3.5351 2.00000
101 -3.5136 2.00000
102 -3.4343 2.00000
103 -3.3857 2.00000
104 -3.3586 2.00000
105 -3.3227 2.00000
106 -3.3044 2.00000
107 -3.2382 2.00000
108 -3.2052 2.00000
109 -3.1522 2.00000
110 -3.0890 2.00000
111 -2.9853 2.00000
112 -2.9581 2.00000
113 -2.9007 2.00000
114 -2.8351 2.00000
115 -2.8020 2.00000
116 -2.7674 2.00000
117 -2.6948 2.00000
118 -2.6703 2.00000
119 -2.5966 2.00000
120 -2.5624 2.00000
121 -2.5468 2.00000
122 -2.5303 2.00000
123 -2.4793 2.00000
124 -2.4685 2.00000
125 -2.3063 2.00000
126 -2.1767 2.00000
127 -2.1349 2.00000
128 -2.0280 2.00000
129 -1.7635 2.00000
130 -1.6913 2.00000
131 -1.5933 2.00000
132 -1.5534 2.00000
133 -1.4920 2.00000
134 -1.3270 2.00000
135 -1.3213 2.00000
136 -1.2033 2.00000
137 -1.1592 2.00000
138 -1.0853 2.00000
139 -0.9769 2.00000
140 -0.9248 2.00000
141 -0.9081 2.00000
142 -0.8368 2.00000
143 -0.7698 2.00000
144 -0.7458 2.00000
145 -0.5865 2.00000
146 -0.5297 2.00000
147 -0.3846 2.00000
148 -0.1796 2.00000
149 -0.1435 2.00000
150 0.0451 2.00000
151 0.4039 2.01559
152 0.6273 2.01962
153 0.9042 0.26695
154 1.1505 -0.03491
155 1.3018 -0.00251
156 1.6089 -0.00000
157 1.8075 -0.00000
158 1.9164 -0.00000
159 1.9716 -0.00000
160 2.0693 -0.00000
161 2.1221 -0.00000
162 2.1949 -0.00000
163 2.2466 -0.00000
164 2.2532 -0.00000
165 2.4235 -0.00000
166 2.4901 -0.00000
167 2.5952 -0.00000
168 2.7503 -0.00000
169 2.7615 -0.00000
170 2.8567 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24977.24359-30251.55703 25489.91535 158.53447 106.82551 -181.07943
Hartree 29063.50852-25680.35020 29047.11497 65.19914 20.52973 -67.56369
E(xc) -1156.90463 -1153.75463 -1153.96528 0.41774 0.31797 -0.47145
Local -58237.02189 51911.23088-58606.50392 -197.41780 -108.26609 218.65018
n-local 1435.40817 1434.17327 1421.77200 1.16296 2.58901 -2.94483
augment -203.90046 -213.10023 -209.39888 -1.36682 -0.83704 3.24215
Kinetic 4005.20508 3809.38704 3885.98671 -27.94332 -21.16613 32.37151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8988672 -14.6104199 4.2814371 -1.4136242 -0.0070547 2.2044475
in kB 9.8258049 -11.1295925 3.2614155 -1.0768384 -0.0053740 1.6792538
external PRESSURE = 0.6525426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.192E+02 -.315E+01 -.242E+02 0.142E-12 0.796E-12 -.192E-12 0.191E+02 0.318E+01 0.242E+02 0.474E-01 0.153E-01 -.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11856 11.79108 0.68216 0.000147 0.005285 -0.018873
0.02444 13.69968 4.77236 -0.099294 -0.037717 0.070455
1.91634 11.77198 2.16883 -0.039133 -0.008704 0.018983
1.90948 13.79084 3.41318 0.092552 0.025960 -0.049515
0.00000 6.00516 4.68704 -0.131388 -0.641240 1.190794
1.91578 6.00516 3.44091 -0.210886 -0.328816 -0.766079
0.00000 7.85188 0.68394 0.124984 -0.415672 -0.741747
1.91578 7.85188 2.02538 -0.247628 0.469797 -0.125570
0.00000 9.78944 4.73287 0.142668 -0.282916 0.050677
1.91578 9.78944 3.39507 0.136160 -0.288261 0.035149
0.03211 11.72263 6.04779 0.050651 0.050975 -0.068730
0.02413 13.85397 10.19708 -0.048811 -0.177046 -0.142577
1.92411 11.78586 7.47210 -0.021892 -0.004584 0.004879
1.87998 13.79409 8.80322 0.006723 0.040211 0.028611
1.91578 6.00516 8.85954 -0.678075 0.897752 -0.159693
0.00000 7.85188 6.10257 -0.005381 0.318796 -0.269129
1.91578 7.85188 7.44401 0.195411 0.001121 -0.280998
0.00000 9.78944 10.15150 0.468462 -0.330533 0.706487
1.91578 9.78944 8.81370 0.055969 0.053042 -0.330361
3.73761 11.71269 0.73260 0.036514 0.005762 -0.027488
3.87920 13.78030 4.67873 -0.076820 -0.049972 0.008780
5.79331 11.72001 2.05242 -0.017538 0.015188 0.023943
5.80466 13.66126 3.36807 0.086756 -0.092291 0.026115
3.83155 6.00516 4.68704 0.017462 0.216035 1.174472
5.74733 6.00516 3.44091 0.042091 -0.378713 -0.745153
3.83155 7.85188 0.68394 -0.086497 0.318591 -0.128266
5.74733 7.85188 2.02538 0.173665 0.310401 -0.212859
3.83155 9.78944 4.73287 -0.170450 -0.413822 0.315522
5.74733 9.78944 3.39507 -0.142164 -0.042664 0.008641
3.77410 11.78760 5.99085 0.050246 0.006090 -0.028520
3.72436 13.73259 10.24339 -0.004977 -0.102752 -0.097940
5.71315 11.66841 7.25060 -0.055930 -0.013604 0.008649
5.71198 13.29102 9.02229 0.028822 0.116772 0.031761
3.83155 6.00516 10.10567 -0.277716 -0.816347 1.373857
5.74733 6.00516 8.85954 0.719064 -0.017294 -0.061707
5.74733 7.85188 7.44401 -0.216997 -0.380057 -0.205233
3.83155 9.78944 10.15150 -0.346533 -0.278120 0.380762
5.74733 9.78944 8.81370 -0.146032 0.425242 -0.635973
2.08822 16.84830 7.93796 0.029842 0.005873 -0.022355
3.95356 16.86134 5.42099 -0.038258 0.065133 0.052810
1.86133 15.21702 7.84411 -0.002755 -0.049899 0.016774
4.02025 15.24209 5.52261 0.007075 -0.010886 0.015384
7.52241 15.01558 5.79684 0.022377 -0.019329 -0.003754
1.73398 15.16017 2.48905 -0.005421 -0.022556 0.018389
0.06739 15.29249 0.16252 0.056203 0.159386 0.017069
5.83077 15.00776 2.28514 -0.003427 0.051521 -0.063272
3.70492 15.00660 0.49615 -0.067898 0.100958 0.030252
5.83177 11.76032 9.81443 -0.042224 -0.097126 0.009269
-0.07611 4.61261 5.72087 -0.091728 0.193009 -0.133431
1.95300 4.52026 2.64688 0.375919 0.071918 -0.485429
1.56154 4.53736 8.14291 -0.011746 -0.268438 0.308330
3.92149 4.53589 5.51322 -0.268573 0.064325 0.162988
5.59962 4.53240 2.59522 0.139925 0.108539 0.210325
3.61365 4.63859 0.31424 -0.045991 0.702904 0.072445
6.11216 4.42730 8.42640 0.031176 0.315128 -0.336907
2.40104 17.49491 6.22099 0.007224 0.006030 -0.018063
3.97332 21.23275 5.06448 0.001677 0.006453 0.002610
2.89124 21.29108 4.89532 -0.022349 0.005596 -0.000783
1.53903 17.20189 5.59429 0.017131 0.003005 0.003974
4.42415 22.21390 4.87398 0.005556 0.024120 -0.001961
2.42952 18.59588 6.26096 0.005623 -0.020741 -0.012712
4.41037 20.49157 4.38560 0.006611 -0.005419 -0.011711
4.17187 20.93727 6.10174 0.003689 -0.000174 0.017903
0.51199 15.05430 6.53213 -0.007170 0.003813 -0.017355
2.33059 15.25317 1.70464 0.000188 -0.003307 0.013031
7.21940 15.32255 1.00074 -0.032597 0.028483 0.095348
5.63010 15.86534 2.72075 -0.012961 0.024738 0.007689
4.50621 15.04456 1.07978 0.066273 0.007936 0.057174
5.72724 11.81046 10.80728 0.002471 -0.019388 0.035349
7.45030 3.75195 5.28522 0.044525 0.148860 -0.156377
2.53323 4.49804 1.82696 -0.255880 0.085318 0.395234
1.13156 3.90849 8.75775 0.037071 0.062377 -0.227911
3.08037 4.13392 5.83088 0.306001 0.299579 -0.048837
5.18343 3.81229 3.10612 0.025775 0.145788 -0.082407
3.68291 3.75636 10.77457 0.208246 -0.407684 -0.349859
6.49847 4.35404 7.51840 0.108330 0.054619 0.095780
3.64760 17.30810 9.18023 -0.005262 0.000467 -0.004099
4.01663 17.46952 3.42834 0.007364 -0.008516 -0.021928
0.42599 17.75465 8.71696 -0.015944 0.010501 0.007103
5.60664 17.71803 6.25811 0.009710 0.001189 -0.008207
-----------------------------------------------------------------------------------
total drift: 0.012214 0.044848 -0.000017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5133296390 eV
energy without entropy= -425.5154706978 energy(sigma->0) = -425.51404333
d Force = 0.4444956E-02[ 0.350E-03, 0.854E-02] d Energy = 0.4552488E-02-0.108E-03
d Force =-0.7111678E+01[-0.709E+01,-0.713E+01] d Ewald =-0.7111657E+01-0.210E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2795917E-02 (-0.9402082E+00)
number of electron 305.0000213 magnetization
augmentation part -2.5818680 magnetization
free energy = -0.425516118419E+03 energy without entropy= -0.425518955433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2846704E-01 (-0.3202484E-01)
number of electron 305.0000214 magnetization
augmentation part -2.5789443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
0.8457
free energy = -0.425544585455E+03 energy without entropy= -0.425547070367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1298330E-02 (-0.9044016E-03)
number of electron 305.0000214 magnetization
augmentation part -2.5821878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678 1.1678
free energy = -0.425543287126E+03 energy without entropy= -0.425545908668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4468303E-03 (-0.2101061E-03)
number of electron 305.0000214 magnetization
augmentation part -2.5822568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
2.0540 0.9705 0.9705
free energy = -0.425542840296E+03 energy without entropy= -0.425545151850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1815008E-03 (-0.1840909E-03)
number of electron 305.0000214 magnetization
augmentation part -2.5816558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.2208 0.9531 0.9318 0.9318
free energy = -0.425543021796E+03 energy without entropy= -0.425545563242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3684382E-04 (-0.5459396E-04)
number of electron 305.0000214 magnetization
augmentation part -2.5826329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.3711 1.0067 1.0067 0.8157 0.8157
free energy = -0.425542984953E+03 energy without entropy= -0.425545256882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2148188E-04 (-0.2263851E-04)
number of electron 305.0000214 magnetization
augmentation part -2.5824542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.3951 1.0675 1.0675 0.7823 0.7823 0.5970
free energy = -0.425543006434E+03 energy without entropy= -0.425545477529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1658555E-06 (-0.7417105E-06)
number of electron 305.0000214 magnetization
augmentation part -2.5824542 magnetization
free energy = -0.425543006269E+03 energy without entropy= -0.425545399952E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.8739 7 -88.3032 8 -88.4311 9 -88.4975 10 -88.4256
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21 -89.0337 22 -88.6197 23 -89.0260 24 -89.4957 25 -88.9518
26 -88.4614 27 -88.4948 28 -88.4381 29 -88.5450 30 -88.4855
31 -88.9256 32 -88.4804 33 -88.7320 34 -89.0264 35 -89.2761
36 -88.5961 37 -88.5106 38 -88.6412 39 -90.4236 40 -90.4167
41 -76.4219 42 -76.1831 43 -75.5745 44 -75.3223 45 -75.4130
46 -76.4928 47 -75.8444 48 -76.3458 49 -76.0565 50 -75.5801
51 -76.3423 52 -76.3831 53 -75.8431 54 -76.1287 55 -76.0867
56 -53.9930 57 -53.1628 58 -36.7251 59 -37.8008 60 -36.7253
61 -37.8419 62 -36.6504 63 -36.7001 64 -39.5467 65 -38.9592
66 -39.2259 67 -40.3305 68 -39.4781 69 -40.2291 70 -40.3147
71 -39.2295 72 -40.5880 73 -40.3410 74 -40.0948 75 -40.3811
76 -39.8499 77 -95.8974 78 -96.1345 79 -95.8058 80 -95.8363
E-fermi : 0.8045 XC(G=0): -5.7086 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.6805 2.00000
4 -20.5562 2.00000
5 -20.4336 2.00000
6 -20.3787 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.559 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.559 37.064 0.000 -0.002 -0.003 0.000 -0.003 -0.006
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total augmentation occupancy for first ion, spin component: 1
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0.024 -0.026 -0.005 -0.042 -0.642 0.001 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 24998.15353-30280.13180 25520.42341 157.14319 102.71205 -180.43089
Hartree 29085.66382-25704.16085 29071.24383 64.93420 19.29463 -66.23458
E(xc) -1156.99024 -1153.84157 -1154.03056 0.41007 0.32230 -0.47449
Local -58280.31265 51963.07615-58659.56264 -195.79278 -103.67392 216.26022
n-local 1434.90279 1433.91486 1421.38217 1.07418 2.47888 -2.68000
augment -203.82119 -213.05710 -209.42018 -1.34201 -0.79941 3.22314
Kinetic 4006.28673 3809.88691 3885.61754 -27.45366 -21.00672 31.99226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.2432739 -14.9529193 5.0140495 -1.0268004 -0.6721835 1.6556591
in kB 10.0881592 -11.3904938 3.8194883 -0.7821726 -0.5120406 1.2612102
external PRESSURE = 0.8390512 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.719E+01 -.848E+00 -.701E+02 -.789E+01 0.111E+01 0.768E+02 0.708E+00 -.279E+00 -.672E+01 -.165E-03 -.107E-03 0.954E-03
0.932E+01 0.175E+03 0.352E+02 -.103E+02 -.182E+03 -.388E+02 0.105E+01 0.729E+01 0.350E+01 -.333E-03 -.132E-02 -.850E-03
-.243E+02 0.981E+02 0.573E+02 0.286E+02 -.983E+02 -.638E+02 -.424E+01 0.204E+00 0.641E+01 -.255E-02 0.474E-04 0.337E-02
0.328E+02 0.154E+03 -.565E+02 -.367E+02 -.160E+03 0.616E+02 0.371E+01 0.560E+01 -.498E+01 0.849E-03 0.171E-02 -.135E-02
0.628E+02 0.131E+03 -.298E+02 -.696E+02 -.135E+03 0.326E+02 0.685E+01 0.345E+01 -.274E+01 0.391E-03 0.272E-03 0.456E-03
0.275E+02 0.165E+03 -.324E+02 -.310E+02 -.171E+03 0.363E+02 0.348E+01 0.611E+01 -.404E+01 0.223E-03 -.439E-03 -.247E-03
-.720E+01 0.177E+03 0.317E+02 0.804E+01 -.185E+03 -.348E+02 -.680E+00 0.764E+01 0.296E+01 0.656E-03 -.307E-02 -.160E-02
-.189E+02 0.104E+03 0.586E+02 0.222E+02 -.105E+03 -.665E+02 -.303E+01 0.780E+00 0.752E+01 -.166E-02 0.534E-03 0.506E-02
-.117E+03 -.722E+03 -.143E+03 0.119E+03 0.723E+03 0.145E+03 -.222E+01 -.654E+00 -.192E+01 0.302E-02 -.243E-02 -.285E-02
-.732E+00 -.752E+03 0.173E+03 0.351E+00 0.753E+03 -.176E+03 0.383E+00 -.122E+01 0.268E+01 -.503E-03 -.832E-03 0.230E-02
0.121E+03 -.763E+03 -.114E+03 -.124E+03 0.764E+03 0.115E+03 0.242E+01 -.122E+01 -.124E+01 -.419E-02 -.754E-03 -.463E-02
-.129E+03 -.724E+03 -.420E+02 0.131E+03 0.725E+03 0.434E+02 -.247E+01 -.110E+01 -.138E+01 0.275E-02 -.245E-03 -.108E-02
-----------------------------------------------------------------------------------------------
-.180E+02 -.315E+01 -.229E+02 0.000E+00 -.682E-12 0.355E-13 0.180E+02 0.322E+01 0.229E+02 0.522E-01 -.280E-01 -.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11855 11.79190 0.68131 -0.005935 -0.006623 -0.013209
0.02257 13.69887 4.77276 -0.037391 -0.021862 0.061440
1.91509 11.77181 2.16874 -0.022665 -0.005534 0.011661
1.91151 13.79074 3.41243 0.038404 0.027729 -0.032598
0.00000 6.00516 4.68704 -0.129132 -0.590017 1.187439
1.91578 6.00516 3.44091 -0.202433 -0.332484 -0.760008
0.00000 7.85188 0.68394 0.124049 -0.419362 -0.743659
1.91578 7.85188 2.02538 -0.249316 0.471680 -0.122550
0.00000 9.78944 4.73287 0.141333 -0.285584 0.050334
1.91578 9.78944 3.39507 0.135529 -0.288092 0.035851
0.03236 11.72280 6.04684 0.034108 0.043797 -0.052586
0.02304 13.85233 10.19615 -0.017648 -0.050733 -0.072769
1.92348 11.78543 7.47167 -0.008894 0.007628 0.004950
1.87988 13.79599 8.80246 0.007597 -0.036960 0.068483
1.91578 6.00516 8.85954 -0.706685 0.813106 -0.165515
0.00000 7.85188 6.10257 -0.002956 0.327789 -0.273567
1.91578 7.85188 7.44401 0.191986 -0.007630 -0.285907
0.00000 9.78944 10.15150 0.469838 -0.328917 0.706642
1.91578 9.78944 8.81370 0.053347 0.051603 -0.325803
3.73817 11.71230 0.73278 0.020966 0.009737 -0.022318
3.87814 13.78090 4.67907 -0.043055 -0.077399 -0.010140
5.79359 11.72046 2.05274 -0.013498 0.001716 0.017174
5.80636 13.65906 3.36911 0.042369 -0.014188 -0.023745
3.83155 6.00516 4.68704 0.031968 0.226159 1.187502
5.74733 6.00516 3.44091 0.051177 -0.341210 -0.738241
3.83155 7.85188 0.68394 -0.080433 0.329629 -0.137751
5.74733 7.85188 2.02538 0.174797 0.314421 -0.209000
3.83155 9.78944 4.73287 -0.168485 -0.417070 0.308131
5.74733 9.78944 3.39507 -0.140495 -0.043101 0.005526
3.77527 11.78755 5.99065 0.022267 0.007779 -0.024141
3.72443 13.73213 10.24342 -0.008276 -0.087036 -0.087539
5.71218 11.66836 7.25080 -0.025167 -0.010004 0.014470
5.71275 13.29323 9.02201 0.008002 0.045917 0.045281
3.83155 6.00516 10.10567 -0.257369 -0.729085 1.298508
5.74733 6.00516 8.85954 0.766195 -0.047644 -0.125217
5.74733 7.85188 7.44401 -0.217118 -0.375866 -0.192029
3.83155 9.78944 10.15150 -0.346929 -0.278705 0.383961
5.74733 9.78944 8.81370 -0.147966 0.427102 -0.640540
2.08953 16.84593 7.93465 -0.014888 0.087867 0.100744
3.95127 16.86128 5.42213 0.056361 0.063581 0.012405
1.86150 15.21567 7.84515 0.000285 -0.005253 -0.032917
4.02069 15.24138 5.52248 -0.003389 0.035228 0.033561
7.52250 15.01563 5.79681 0.014886 -0.020280 -0.009133
1.73402 15.16046 2.48938 0.013134 -0.024852 0.004551
0.06887 15.29533 0.16289 0.014469 0.052634 0.013691
5.83069 15.00869 2.28295 -0.008018 0.023567 0.002980
3.70449 15.00701 0.49592 -0.045207 0.087319 0.038811
5.83068 11.75832 9.81469 -0.044118 -0.030512 0.003215
-0.07645 4.61852 5.72600 -0.093450 0.144535 -0.172050
1.96729 4.52312 2.64033 0.024601 0.119985 -0.016209
1.55565 4.53337 8.15138 0.230945 0.084711 0.006896
3.92354 4.54356 5.52744 -0.027767 0.207363 0.036368
5.60557 4.53493 2.59316 0.118697 0.049206 0.218053
3.61677 4.64975 0.31606 -0.013103 0.092797 -0.093532
6.13003 4.43496 8.40939 -0.235117 0.373773 0.189984
2.40093 17.49518 6.22073 0.010707 -0.005207 -0.017869
3.97325 21.23338 5.06461 -0.001838 0.004446 0.000047
2.89065 21.29153 4.89547 -0.006123 0.005460 0.001726
1.54002 17.20207 5.59459 -0.012425 -0.005739 -0.018117
4.42408 22.21497 4.87403 -0.000025 0.012166 0.000759
2.42961 18.59538 6.26023 0.006354 0.000372 -0.004665
4.41045 20.49200 4.38531 0.001177 0.004588 -0.002743
4.17199 20.93761 6.10216 0.001842 0.003903 0.005953
0.51212 15.05455 6.53173 -0.008149 -0.001611 -0.016300
2.33091 15.25312 1.70453 -0.011532 -0.001008 0.023544
7.21959 15.32410 1.00242 0.001249 0.020780 0.032628
5.62963 15.86608 2.72083 -0.005267 -0.010465 -0.009361
4.50656 15.04423 1.07996 0.046441 0.009038 0.044071
5.72659 11.80974 10.80829 0.005890 -0.020402 0.009107
7.45909 3.75953 5.28367 0.044374 0.137382 -0.127368
2.52146 4.52132 1.81968 0.079308 0.020973 -0.049117
1.13336 3.89832 8.74954 -0.162040 -0.192752 0.073783
3.08631 4.14880 5.84385 0.049602 0.160353 0.058420
5.18518 3.81602 3.10337 0.035435 0.154008 -0.107526
3.69788 3.75592 10.77859 0.161756 0.092481 -0.123797
6.49323 4.36286 7.50412 0.311026 0.038478 -0.352944
3.64854 17.30835 9.18098 -0.039784 -0.014028 -0.040585
4.01702 17.46968 3.42744 0.001394 -0.017204 0.009760
0.42416 17.75510 8.71764 0.054917 -0.028826 -0.031453
5.60794 17.71897 6.25820 -0.034697 -0.019541 -0.023889
-----------------------------------------------------------------------------------
total drift: 0.007018 0.040997 0.000976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5430062686 eV
energy without entropy= -425.5453999515 energy(sigma->0) = -425.54380416
d Force = 0.2950256E-01[ 0.106E-01, 0.485E-01] d Energy = 0.2967663E-01-0.174E-03
d Force =-0.2284215E+02[-0.228E+02,-0.228E+02] d Ewald =-0.2284316E+02 0.101E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029677 1 .order -0.029503 -0.048455 -0.010550
(g-gl).g = 0.108E+00 g.g = 0.129E+00 gl.gl = 0.198E+00
g(Force) = 0.129E+00 g(Stress)= 0.000E+00 ortho = 0.253E-02
gamma = 0.54780
trial = 0.37036
opt step = 0.46996 (harmonic = 0.47345) maximal distance =0.02953661
next E = -425.544428 (d E = -0.03110)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3172188E-03 (-0.6827780E-01)
number of electron 305.0000180 magnetization
augmentation part -2.5809018 magnetization
free energy = -0.425542689216E+03 energy without entropy= -0.425545259427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2068906E-02 (-0.2336268E-02)
number of electron 305.0000181 magnetization
augmentation part -2.5802334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
0.8481
free energy = -0.425544758122E+03 energy without entropy= -0.425547266998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9368076E-04 (-0.7147835E-04)
number of electron 305.0000181 magnetization
augmentation part -2.5809624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
1.1480 1.1480
free energy = -0.425544664441E+03 energy without entropy= -0.425547172553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2871494E-04 (-0.1577891E-04)
number of electron 305.0000181 magnetization
augmentation part -2.5807089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.0168 0.9745 0.9745
free energy = -0.425544635726E+03 energy without entropy= -0.425547090282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1613600E-04 (-0.1376287E-04)
number of electron 305.0000181 magnetization
augmentation part -2.5805666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.2111 0.9631 0.9319 0.9319
free energy = -0.425544651862E+03 energy without entropy= -0.425547139589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1681346E-05 (-0.3967467E-05)
number of electron 305.0000181 magnetization
augmentation part -2.5805666 magnetization
free energy = -0.425544650181E+03 energy without entropy= -0.425547091831E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5539 2 -88.7458 3 -88.3459 4 -88.6756 5 -88.9078
6 -88.8773 7 -88.3034 8 -88.4327 9 -88.4975 10 -88.4263
11 -88.4301 12 -88.7239 13 -88.6848 14 -89.1217 15 -89.2603
16 -88.5419 17 -88.6582 18 -88.4954 19 -88.6120 20 -88.5836
21 -89.0346 22 -88.6201 23 -89.0265 24 -89.4987 25 -88.9524
26 -88.4617 27 -88.4949 28 -88.4394 29 -88.5451 30 -88.4858
31 -88.9256 32 -88.4806 33 -88.7331 34 -89.0256 35 -89.2759
36 -88.5948 37 -88.5103 38 -88.6410 39 -90.4272 40 -90.4200
41 -76.4280 42 -76.1860 43 -75.5758 44 -75.3211 45 -75.4054
46 -76.4879 47 -75.8415 48 -76.3440 49 -76.0589 50 -75.5879
51 -76.3418 52 -76.3868 53 -75.8460 54 -76.1317 55 -76.0852
56 -53.9978 57 -53.1631 58 -36.7240 59 -37.8090 60 -36.7243
61 -37.8492 62 -36.6491 63 -36.6991 64 -39.5502 65 -38.9561
66 -39.2135 67 -40.3232 68 -39.4720 69 -40.2262 70 -40.3161
71 -39.2766 72 -40.6173 73 -40.3646 74 -40.0956 75 -40.3504
76 -39.8813 77 -95.8955 78 -96.1332 79 -95.8006 80 -95.8347
E-fermi : 0.8040 XC(G=0): -5.7130 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8871 2.00000
2 -20.7621 2.00000
3 -20.6928 2.00000
4 -20.5678 2.00000
5 -20.4430 2.00000
6 -20.3720 2.00000
7 -20.3482 2.00000
8 -20.2149 2.00000
9 -20.1998 2.00000
10 -20.1147 2.00000
11 -20.0856 2.00000
12 -19.8413 2.00000
13 -19.7854 2.00000
14 -19.7472 2.00000
15 -19.5226 2.00000
16 -16.2735 2.00000
17 -16.1012 2.00000
18 -15.5929 2.00000
19 -15.4975 2.00000
20 -13.0275 2.00000
21 -12.0945 2.00000
22 -10.9692 2.00000
23 -10.5568 2.00000
24 -10.4756 2.00000
25 -10.1603 2.00000
26 -10.0226 2.00000
27 -9.8207 2.00000
28 -9.6639 2.00000
29 -9.6003 2.00000
30 -9.3764 2.00000
31 -9.2980 2.00000
32 -9.1882 2.00000
33 -9.1376 2.00000
34 -9.0721 2.00000
35 -9.0151 2.00000
36 -8.9500 2.00000
37 -8.8707 2.00000
38 -8.7265 2.00000
39 -8.6640 2.00000
40 -8.5087 2.00000
41 -8.3675 2.00000
42 -8.2765 2.00000
43 -8.2621 2.00000
44 -8.2319 2.00000
45 -8.0852 2.00000
46 -7.9506 2.00000
47 -7.6041 2.00000
48 -7.5073 2.00000
49 -7.4367 2.00000
50 -7.2576 2.00000
51 -7.1957 2.00000
52 -7.1183 2.00000
53 -7.0632 2.00000
54 -6.7940 2.00000
55 -6.6942 2.00000
56 -6.6322 2.00000
57 -6.4671 2.00000
58 -6.3856 2.00000
59 -6.3738 2.00000
60 -6.2945 2.00000
61 -6.1797 2.00000
62 -6.0682 2.00000
63 -5.9426 2.00000
64 -5.8401 2.00000
65 -5.7798 2.00000
66 -5.7441 2.00000
67 -5.6512 2.00000
68 -5.5979 2.00000
69 -5.4773 2.00000
70 -5.4374 2.00000
71 -5.3086 2.00000
72 -5.2280 2.00000
73 -5.1098 2.00000
74 -5.0830 2.00000
75 -5.0506 2.00000
76 -4.9654 2.00000
77 -4.8220 2.00000
78 -4.7041 2.00000
79 -4.5679 2.00000
80 -4.5526 2.00000
81 -4.5195 2.00000
82 -4.4864 2.00000
83 -4.4696 2.00000
84 -4.4193 2.00000
85 -4.4062 2.00000
86 -4.3449 2.00000
87 -4.3118 2.00000
88 -4.2367 2.00000
89 -4.1431 2.00000
90 -4.0785 2.00000
91 -4.0462 2.00000
92 -4.0130 2.00000
93 -3.9987 2.00000
94 -3.8965 2.00000
95 -3.8184 2.00000
96 -3.7881 2.00000
97 -3.6926 2.00000
98 -3.6339 2.00000
99 -3.5867 2.00000
100 -3.5505 2.00000
101 -3.5091 2.00000
102 -3.4280 2.00000
103 -3.3746 2.00000
104 -3.3587 2.00000
105 -3.3133 2.00000
106 -3.3064 2.00000
107 -3.2381 2.00000
108 -3.2137 2.00000
109 -3.1627 2.00000
110 -3.0909 2.00000
111 -2.9858 2.00000
112 -2.9630 2.00000
113 -2.8979 2.00000
114 -2.8277 2.00000
115 -2.8011 2.00000
116 -2.7648 2.00000
117 -2.6890 2.00000
118 -2.6691 2.00000
119 -2.5830 2.00000
120 -2.5589 2.00000
121 -2.5432 2.00000
122 -2.5311 2.00000
123 -2.4735 2.00000
124 -2.4700 2.00000
125 -2.3103 2.00000
126 -2.1780 2.00000
127 -2.1333 2.00000
128 -2.0285 2.00000
129 -1.7674 2.00000
130 -1.6912 2.00000
131 -1.5940 2.00000
132 -1.5544 2.00000
133 -1.4902 2.00000
134 -1.3301 2.00000
135 -1.3234 2.00000
136 -1.2046 2.00000
137 -1.1582 2.00000
138 -1.0865 2.00000
139 -0.9776 2.00000
140 -0.9272 2.00000
141 -0.9082 2.00000
142 -0.8395 2.00000
143 -0.7685 2.00000
144 -0.7421 2.00000
145 -0.5859 2.00000
146 -0.5310 2.00000
147 -0.3878 2.00000
148 -0.1834 2.00000
149 -0.1468 2.00000
150 0.0430 2.00000
151 0.4021 2.01552
152 0.6243 2.02213
153 0.9032 0.26409
154 1.1533 -0.03313
155 1.3017 -0.00244
156 1.6080 -0.00000
157 1.8061 -0.00000
158 1.9127 -0.00000
159 1.9685 -0.00000
160 2.0660 -0.00000
161 2.1194 -0.00000
162 2.1929 -0.00000
163 2.2448 -0.00000
164 2.2541 -0.00000
165 2.4214 -0.00000
166 2.4885 -0.00000
167 2.5942 -0.00000
168 2.7473 -0.00000
169 2.7584 -0.00000
170 2.8522 -0.00000
171 2.9313 -0.00000
172 3.0767 -0.00000
173 3.1932 -0.00000
174 3.3017 -0.00000
175 3.3460 -0.00000
176 3.4197 -0.00000
177 3.5217 -0.00000
178 3.5904 -0.00000
179 3.6664 -0.00000
180 3.7188 -0.00000
181 3.7582 -0.00000
182 3.8113 -0.00000
183 3.8598 -0.00000
184 3.9021 -0.00000
185 3.9777 -0.00000
186 4.0313 -0.00000
187 4.1171 -0.00000
188 4.1785 -0.00000
189 4.1993 -0.00000
190 4.2220 -0.00000
191 4.2563 -0.00000
192 4.3114 -0.00000
193 4.4149 -0.00000
194 4.4971 -0.00000
195 4.5833 -0.00000
196 4.6867 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8866 2.00000
2 -20.7572 2.00000
3 -20.6886 2.00000
4 -20.5686 2.00000
5 -20.4416 2.00000
6 -20.3807 2.00000
7 -20.3421 2.00000
8 -20.2178 2.00000
9 -20.1998 2.00000
10 -20.1280 2.00000
11 -20.0847 2.00000
12 -19.8401 2.00000
13 -19.7856 2.00000
14 -19.7348 2.00000
15 -19.5245 2.00000
16 -16.2574 2.00000
17 -16.1072 2.00000
18 -15.6299 2.00000
19 -15.4737 2.00000
20 -13.0279 2.00000
21 -12.0944 2.00000
22 -10.5507 2.00000
23 -10.5276 2.00000
24 -10.4007 2.00000
25 -10.1516 2.00000
26 -10.0946 2.00000
27 -9.8809 2.00000
28 -9.7976 2.00000
29 -9.6532 2.00000
30 -9.5893 2.00000
31 -9.4143 2.00000
32 -9.3236 2.00000
33 -9.2369 2.00000
34 -9.1324 2.00000
35 -9.1154 2.00000
36 -9.0639 2.00000
37 -8.8873 2.00000
38 -8.8372 2.00000
39 -8.6735 2.00000
40 -8.6550 2.00000
41 -8.4447 2.00000
42 -8.4053 2.00000
43 -8.2390 2.00000
44 -8.1891 2.00000
45 -7.9967 2.00000
46 -7.8792 2.00000
47 -7.7544 2.00000
48 -7.4884 2.00000
49 -7.3286 2.00000
50 -7.2457 2.00000
51 -7.1588 2.00000
52 -7.1352 2.00000
53 -6.9477 2.00000
54 -6.8871 2.00000
55 -6.6667 2.00000
56 -6.5726 2.00000
57 -6.4049 2.00000
58 -6.3014 2.00000
59 -6.2378 2.00000
60 -6.0374 2.00000
61 -6.0019 2.00000
62 -5.9098 2.00000
63 -5.8007 2.00000
64 -5.6989 2.00000
65 -5.5740 2.00000
66 -5.4828 2.00000
67 -5.4680 2.00000
68 -5.4252 2.00000
69 -5.2866 2.00000
70 -5.2172 2.00000
71 -5.1570 2.00000
72 -5.0588 2.00000
73 -5.0175 2.00000
74 -4.9392 2.00000
75 -4.8439 2.00000
76 -4.7493 2.00000
77 -4.6704 2.00000
78 -4.6350 2.00000
79 -4.5390 2.00000
80 -4.5252 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25003.78270-30287.83084 25528.63514 156.77593 101.57899 -180.19875
Hartree 29091.57447-25710.49166 29077.65432 64.85818 18.96352 -65.86822
E(xc) -1157.01180 -1153.86332 -1154.04712 0.40786 0.32380 -0.47486
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augment -203.80053 -213.04493 -209.42714 -1.33569 -0.78850 3.21833
Kinetic 4006.57602 3810.02674 3885.52189 -27.32086 -20.96022 31.88299
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3314303 -15.0311998 5.2276298 -0.9181078 -0.8601774 1.5184191
in kB 10.1553129 -11.4501246 3.9821846 -0.6993752 -0.6552463 1.1566666
external PRESSURE = 0.8957910 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.630E+02 0.131E+03 -.299E+02 -.699E+02 -.135E+03 0.328E+02 0.690E+01 0.346E+01 -.276E+01 -.776E-04 -.237E-03 0.119E-03
0.276E+02 0.165E+03 -.324E+02 -.310E+02 -.170E+03 0.363E+02 0.349E+01 0.610E+01 -.403E+01 0.245E-03 -.296E-03 -.290E-03
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0.121E+03 -.763E+03 -.113E+03 -.123E+03 0.764E+03 0.115E+03 0.245E+01 -.123E+01 -.125E+01 -.290E-02 -.113E-02 -.236E-02
-.128E+03 -.724E+03 -.420E+02 0.131E+03 0.725E+03 0.433E+02 -.248E+01 -.111E+01 -.138E+01 0.183E-02 -.496E-03 -.326E-03
-----------------------------------------------------------------------------------------------
-.177E+02 -.316E+01 -.225E+02 0.853E-13 0.568E-12 -.213E-13 0.177E+02 0.322E+01 0.225E+02 0.230E-01 -.608E-02 -.815E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11854 11.79212 0.68108 -0.008646 -0.008555 -0.012870
0.02207 13.69865 4.77287 -0.020518 -0.018452 0.059606
1.91475 11.77176 2.16872 -0.016888 -0.004811 0.009688
1.91206 13.79071 3.41223 0.022482 0.027712 -0.028090
0.00000 6.00516 4.68704 -0.128894 -0.576290 1.186466
1.91578 6.00516 3.44091 -0.200000 -0.334601 -0.758454
0.00000 7.85188 0.68394 0.123660 -0.420494 -0.744107
1.91578 7.85188 2.02538 -0.249824 0.471913 -0.121879
0.00000 9.78944 4.73287 0.140823 -0.286495 0.050216
1.91578 9.78944 3.39507 0.135085 -0.288275 0.036080
0.03243 11.72284 6.04659 0.029123 0.041123 -0.047758
0.02274 13.85189 10.19590 -0.009013 -0.017007 -0.054341
1.92331 11.78531 7.47155 -0.005541 0.010761 0.004980
1.87986 13.79650 8.80225 0.008616 -0.058229 0.079243
1.91578 6.00516 8.85954 -0.714779 0.789126 -0.167388
0.00000 7.85188 6.10257 -0.002428 0.330031 -0.274839
1.91578 7.85188 7.44401 0.190890 -0.010109 -0.287342
0.00000 9.78944 10.15150 0.470050 -0.328630 0.706558
1.91578 9.78944 8.81370 0.052501 0.051078 -0.324557
3.73832 11.71220 0.73282 0.016762 0.010690 -0.021028
3.87786 13.78106 4.67916 -0.033280 -0.085378 -0.015237
5.79367 11.72058 2.05283 -0.013029 -0.002308 0.014972
5.80682 13.65847 3.36939 0.028692 0.004348 -0.036235
3.83155 6.00516 4.68704 0.035850 0.228241 1.191420
5.74733 6.00516 3.44091 0.053294 -0.331135 -0.736222
3.83155 7.85188 0.68394 -0.078919 0.332439 -0.140328
5.74733 7.85188 2.02538 0.174857 0.315246 -0.207928
3.83155 9.78944 4.73287 -0.168064 -0.418141 0.306123
5.74733 9.78944 3.39507 -0.140057 -0.043450 0.004643
3.77558 11.78754 5.99060 0.014616 0.008146 -0.022889
3.72445 13.73200 10.24343 -0.008468 -0.083703 -0.085560
5.71192 11.66835 7.25085 -0.017071 -0.009168 0.016077
5.71296 13.29382 9.02193 0.001818 0.027157 0.048741
3.83155 6.00516 10.10567 -0.252041 -0.704768 1.276978
5.74733 6.00516 8.85954 0.779378 -0.057812 -0.142986
5.74733 7.85188 7.44401 -0.217278 -0.374976 -0.188623
3.83155 9.78944 10.15150 -0.347149 -0.279021 0.384828
5.74733 9.78944 8.81370 -0.148625 0.427589 -0.641607
2.08988 16.84529 7.93376 -0.029201 0.109653 0.133589
3.95066 16.86127 5.42243 0.083017 0.063824 -0.000179
1.86155 15.21531 7.84543 0.000851 0.005731 -0.046914
4.02081 15.24119 5.52245 -0.006258 0.046891 0.038979
7.52252 15.01565 5.79680 0.012312 -0.020320 -0.010775
1.73402 15.16054 2.48947 0.017460 -0.025448 0.001485
0.06927 15.29609 0.16300 0.004205 0.025563 0.012360
5.83067 15.00894 2.28236 -0.009308 0.016093 0.020033
3.70438 15.00713 0.49585 -0.039674 0.083612 0.041004
5.83038 11.75779 9.81476 -0.044476 -0.014689 0.000754
-0.07655 4.62011 5.72737 -0.093855 0.134035 -0.178567
1.97113 4.52388 2.63857 -0.060635 0.133558 0.109587
1.55406 4.53229 8.15365 0.294591 0.182031 -0.068487
3.92409 4.54563 5.53127 0.038568 0.248634 0.004934
5.60717 4.53561 2.59260 0.114088 0.034260 0.218994
3.61761 4.65276 0.31655 -0.003578 -0.059837 -0.128213
6.13483 4.43702 8.40482 -0.299115 0.395161 0.326785
2.40090 17.49526 6.22066 0.011422 -0.008299 -0.018062
3.97323 21.23355 5.06465 -0.002857 0.003613 -0.000577
2.89049 21.29165 4.89550 -0.001984 0.005253 0.002387
1.54028 17.20212 5.59467 -0.020478 -0.008163 -0.024101
4.42406 22.21526 4.87405 -0.001642 0.008831 0.001467
2.42963 18.59524 6.26004 0.006423 0.005810 -0.002536
4.41048 20.49211 4.38524 -0.000385 0.007082 -0.000422
4.17203 20.93770 6.10227 0.001211 0.004840 0.002833
0.51216 15.05462 6.53162 -0.008323 -0.003195 -0.015730
2.33100 15.25311 1.70450 -0.014628 -0.000471 0.026054
7.21964 15.32452 1.00287 0.009776 0.018643 0.016429
5.62951 15.86628 2.72085 -0.003342 -0.019743 -0.013842
4.50666 15.04415 1.08001 0.041262 0.009243 0.040697
5.72642 11.80954 10.80856 0.006530 -0.020712 0.003122
7.46146 3.76157 5.28326 0.044114 0.132899 -0.120155
2.51830 4.52758 1.81772 0.166409 0.007438 -0.171892
1.13385 3.89559 8.74732 -0.215262 -0.263509 0.153343
3.08790 4.15280 5.84734 -0.020940 0.122799 0.087897
5.18565 3.81702 3.10263 0.037706 0.155753 -0.114033
3.70191 3.75580 10.77967 0.148191 0.216411 -0.068695
6.49182 4.36523 7.50028 0.361552 0.034265 -0.473794
3.64879 17.30841 9.18118 -0.048977 -0.017951 -0.050582
4.01712 17.46973 3.42720 -0.000433 -0.019377 0.018034
0.42366 17.75522 8.71782 0.072638 -0.039051 -0.041635
5.60829 17.71923 6.25822 -0.044963 -0.024955 -0.027927
-----------------------------------------------------------------------------------
total drift: 0.016473 0.052877 0.001661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5446501807 eV
energy without entropy= -425.5470918308 energy(sigma->0) = -425.54546406
d Force = 0.1583878E-02[ 0.331E-03, 0.284E-02] d Energy = 0.1643912E-02-0.600E-04
d Force =-0.6141874E+01[-0.614E+01,-0.614E+01] d Ewald =-0.6141894E+01 0.199E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1028649E-01 (-0.4196510E+00)
number of electron 305.0000089 magnetization
augmentation part -2.5817623 magnetization
free energy = -0.425554938348E+03 energy without entropy= -0.425558805018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1199802E-01 (-0.1334190E-01)
number of electron 305.0000089 magnetization
augmentation part -2.5833159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
0.8679
free energy = -0.425566936367E+03 energy without entropy= -0.425569388550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6974113E-03 (-0.2276601E-03)
number of electron 305.0000089 magnetization
augmentation part -2.5819318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
1.0669 1.6895
free energy = -0.425566238955E+03 energy without entropy= -0.425569526810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3206487E-04 (-0.3161215E-03)
number of electron 305.0000089 magnetization
augmentation part -2.5807454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.9037 0.9830 0.6772
free energy = -0.425566206890E+03 energy without entropy= -0.425568575531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1205790E-04 (-0.7855504E-04)
number of electron 305.0000089 magnetization
augmentation part -2.5803342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.0401 0.8275 0.8470 0.8470
free energy = -0.425566194833E+03 energy without entropy= -0.425569218422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1764227E-04 (-0.3471289E-04)
number of electron 305.0000089 magnetization
augmentation part -2.5808598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.3338 0.9992 0.9992 0.7878 0.6049
free energy = -0.425566177190E+03 energy without entropy= -0.425568972090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1156495E-04 (-0.7498683E-05)
number of electron 305.0000089 magnetization
augmentation part -2.5807311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
2.3232 1.1484 1.1484 0.8827 0.8827 0.5944
free energy = -0.425566188755E+03 energy without entropy= -0.425569100598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3178058E-05 (-0.3780519E-06)
number of electron 305.0000089 magnetization
augmentation part -2.5807311 magnetization
free energy = -0.425566191933E+03 energy without entropy= -0.425569127582E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5456 2 -88.7357 3 -88.3364 4 -88.6639 5 -88.9032
6 -88.8753 7 -88.2936 8 -88.4265 9 -88.4892 10 -88.4180
11 -88.4206 12 -88.7186 13 -88.6754 14 -89.1139 15 -89.2531
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.033 26.558 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.558 37.062 0.000 -0.002 -0.003 0.000 -0.003 -0.006
0.000 0.000 4.268 0.000 -0.000 7.958 0.000 -0.000
-0.001 -0.002 0.000 4.270 0.000 0.000 7.961 0.001
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0.000 0.000 7.958 0.000 -0.000 14.849 0.000 -0.000
-0.002 -0.003 0.000 7.961 0.001 0.000 14.853 0.001
-0.004 -0.006 -0.000 0.001 7.962 -0.000 0.001 14.856
total augmentation occupancy for first ion, spin component: 1
5.341 -1.991 -0.001 0.203 -0.049 0.004 -0.061 0.024
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0.024 -0.026 -0.005 -0.042 -0.641 0.001 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25030.03520-30316.21404 25556.99248 154.68127 100.50766 -179.29625
Hartree 29119.42150-25739.53304 29106.63042 64.41615 18.90320 -65.62960
E(xc) -1157.03885 -1153.90727 -1154.06778 0.40413 0.33027 -0.48734
Local -58346.22615 52034.59602-58731.58823 -193.07226 -101.37894 214.67312
n-local 1434.84703 1434.10488 1421.52447 0.97712 2.30542 -2.45741
augment -203.77812 -213.05040 -209.41385 -1.31314 -0.77796 3.20101
Kinetic 4006.76748 3810.21421 3885.43267 -26.99040 -20.92747 31.78091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3885821 -14.4291673 4.8706715 -0.8971274 -1.0378204 1.7844489
in kB 10.1988487 -10.9915220 3.7102691 -0.6833932 -0.7905672 1.3593168
external PRESSURE = 0.9725319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11837 11.79249 0.68028 -0.012744 -0.011776 -0.009121
0.02047 13.69778 4.77425 0.036997 -0.003027 0.016349
1.91362 11.77156 2.16885 0.001442 0.000897 -0.002234
1.91381 13.79117 3.41121 -0.028903 0.004103 0.006344
0.00000 6.00516 4.68704 -0.127908 -0.461450 1.135296
1.91578 6.00516 3.44091 -0.197203 -0.271522 -0.721379
0.00000 7.85188 0.68394 0.122613 -0.424613 -0.746025
1.91578 7.85188 2.02538 -0.252004 0.476374 -0.117701
0.00000 9.78944 4.73287 0.140682 -0.286135 0.049361
1.91578 9.78944 3.39507 0.135166 -0.289215 0.036323
0.03314 11.72373 6.04507 0.003856 0.021438 -0.015640
0.02186 13.85051 10.19427 0.013858 0.090903 0.029508
1.92280 11.78523 7.47137 0.004540 0.014594 0.001471
1.87996 13.79664 8.80325 0.001622 -0.063401 0.049302
1.91578 6.00516 8.85954 -0.707905 0.826723 -0.124221
0.00000 7.85188 6.10257 -0.000523 0.336665 -0.276379
1.91578 7.85188 7.44401 0.190341 -0.013585 -0.288273
0.00000 9.78944 10.15150 0.470523 -0.328397 0.705906
1.91578 9.78944 8.81370 0.049948 0.050175 -0.323183
3.73901 11.71215 0.73254 -0.003572 0.007405 -0.007669
3.87654 13.77984 4.67909 0.012316 -0.037576 -0.008295
5.79361 11.72083 2.05332 -0.008224 -0.009947 0.001914
5.80847 13.65712 3.36938 -0.010036 0.049944 -0.049438
3.83155 6.00516 4.68704 0.041990 0.316462 1.156727
5.74733 6.00516 3.44091 0.066138 -0.252944 -0.702992
3.83155 7.85188 0.68394 -0.076080 0.336951 -0.144599
5.74733 7.85188 2.02538 0.175294 0.318084 -0.206544
3.83155 9.78944 4.73287 -0.167320 -0.422858 0.300440
5.74733 9.78944 3.39507 -0.140204 -0.044793 0.004472
3.77662 11.78766 5.99004 -0.008277 0.001178 -0.008598
3.72434 13.73012 10.24183 -0.007806 0.001351 -0.002266
5.71097 11.66815 7.25129 0.015615 -0.000847 0.014853
5.71349 13.29577 9.02267 -0.010603 -0.028214 0.034371
3.83155 6.00516 10.10567 -0.238734 -0.607454 1.215302
5.74733 6.00516 8.85954 0.750311 0.131093 -0.125453
5.74733 7.85188 7.44401 -0.218614 -0.368966 -0.177734
3.83155 9.78944 10.15150 -0.347574 -0.280723 0.385922
5.74733 9.78944 8.81370 -0.149196 0.426109 -0.644870
2.09019 16.84581 7.93413 -0.034400 0.070923 0.114442
3.95073 16.86243 5.42317 0.084786 0.016102 -0.024610
1.86168 15.21454 7.84522 0.005055 0.037640 -0.041619
4.02099 15.24162 5.52310 -0.011342 0.032657 0.020743
7.52281 15.01529 5.79657 -0.007863 -0.008992 -0.013436
1.73437 15.16025 2.48971 0.008539 -0.010189 0.004859
0.07032 15.29842 0.16347 -0.022878 -0.067236 -0.007638
5.83044 15.00985 2.28131 -0.001251 -0.030689 0.040775
3.70335 15.00897 0.49647 0.010361 0.010984 0.015734
5.82884 11.75621 9.81495 -0.043261 0.036269 -0.007277
-0.07854 4.62649 5.72735 -0.100179 0.045749 -0.117640
1.97929 4.52826 2.63638 -0.120046 0.077159 0.150166
1.55577 4.53312 8.15787 0.148806 -0.094847 0.056806
3.92615 4.55530 5.54062 0.101013 0.211565 0.002416
5.61319 4.53791 2.59538 0.179597 0.087573 0.085996
3.61957 4.65890 0.31532 -0.000571 -0.252563 -0.114430
6.14083 4.44945 8.39989 -0.079567 0.135293 -0.194663
2.40104 17.49528 6.22016 0.004041 -0.006731 0.002793
3.97314 21.23403 5.06472 -0.002364 0.006673 0.001190
2.89007 21.29204 4.89564 0.007991 0.004526 0.004110
1.54054 17.20208 5.59442 -0.023605 -0.010447 -0.027763
4.42398 22.21612 4.87411 -0.006304 -0.001241 0.003620
2.42980 18.59502 6.25952 0.003947 0.014474 -0.001222
4.41052 20.49252 4.38505 -0.004163 0.012850 0.005136
4.17213 20.93801 6.10260 -0.000816 0.007700 -0.006943
0.51209 15.05473 6.53107 0.005751 -0.003456 -0.000119
2.33094 15.25307 1.70491 -0.001661 0.004379 0.006084
7.21994 15.32588 1.00428 0.031452 0.010261 -0.026320
5.62914 15.86638 2.72064 -0.006501 -0.010076 -0.006604
4.50766 15.04411 1.08090 -0.010209 0.005330 0.002708
5.72612 11.80868 10.80928 0.009908 -0.022318 -0.009598
7.46801 3.76900 5.27999 0.040572 0.097524 -0.113164
2.51378 4.54287 1.80975 0.221831 -0.018533 -0.243136
1.13097 3.88400 8.74486 -0.073048 -0.020780 -0.022322
3.09137 4.16480 5.85744 -0.092420 0.078732 0.125274
5.18750 3.82239 3.09869 -0.042894 0.015371 -0.028353
3.71444 3.75958 10.78100 0.130344 0.309583 -0.015655
6.49522 4.37161 7.48206 0.177687 0.105158 0.013063
3.64848 17.30823 9.18072 -0.036962 -0.013053 -0.041626
4.01737 17.46946 3.42695 -0.002152 -0.016744 0.024743
0.42384 17.75477 8.71748 0.065852 -0.034030 -0.038400
5.60829 17.71937 6.25775 -0.032897 -0.015556 -0.019367
-----------------------------------------------------------------------------------
total drift: 0.019189 0.052473 -0.011254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5661919333 eV
energy without entropy= -425.5691275823 energy(sigma->0) = -425.56717048
d Force = 0.2154141E-01[ 0.125E-01, 0.306E-01] d Energy = 0.2154175E-01-0.338E-06
d Force =-0.2622658E+02[-0.262E+02,-0.262E+02] d Ewald =-0.2622662E+02 0.329E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021542 1 .order -0.021541 -0.030603 -0.012479
(g-gl).g = 0.800E-01 g.g = 0.764E-01 gl.gl = 0.129E+00
g(Force) = 0.764E-01 g(Stress)= 0.000E+00 ortho = 0.332E-02
gamma = 0.61776
trial = 0.39028
opt step = 0.65901 (harmonic = 0.65901) maximal distance =0.02582301
next E = -425.570488 (d E = -0.02584)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7971057E-03 (-0.1992320E+00)
number of electron 305.0000035 magnetization
augmentation part -2.5815866 magnetization
free energy = -0.425565391650E+03 energy without entropy= -0.425569238673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5679825E-02 (-0.6325457E-02)
number of electron 305.0000035 magnetization
augmentation part -2.5827204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
0.8683
free energy = -0.425571071475E+03 energy without entropy= -0.425574023353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3376533E-03 (-0.1091778E-03)
number of electron 305.0000035 magnetization
augmentation part -2.5817502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
1.0706 1.6847
free energy = -0.425570733821E+03 energy without entropy= -0.425574198839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1631077E-04 (-0.1507121E-03)
number of electron 305.0000035 magnetization
augmentation part -2.5807471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.8948 0.9848 0.6855
free energy = -0.425570717510E+03 energy without entropy= -0.425573616942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2489676E-05 (-0.3796607E-04)
number of electron 305.0000035 magnetization
augmentation part -2.5804579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.0539 0.8440 0.8545 0.8545
free energy = -0.425570715021E+03 energy without entropy= -0.425574017271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6508526E-05 (-0.1684967E-04)
number of electron 305.0000035 magnetization
augmentation part -2.5808645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
2.3310 1.0000 1.0000 0.7815 0.6156
free energy = -0.425570708512E+03 energy without entropy= -0.425573843987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.6496986E-05 (-0.3380778E-05)
number of electron 305.0000035 magnetization
augmentation part -2.5808645 magnetization
free energy = -0.425570715009E+03 energy without entropy= -0.425573946326E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5394 2 -88.7283 3 -88.3294 4 -88.6554 5 -88.9000
6 -88.8741 7 -88.2865 8 -88.4221 9 -88.4832 10 -88.4119
11 -88.4136 12 -88.7146 13 -88.6687 14 -89.1082 15 -89.2482
16 -88.5268 17 -88.6410 18 -88.4785 19 -88.5967 20 -88.5690
21 -89.0188 22 -88.6055 23 -89.0114 24 -89.4964 25 -88.9407
26 -88.4467 27 -88.4796 28 -88.4283 29 -88.5305 30 -88.4704
31 -88.9137 32 -88.4661 33 -88.7274 34 -89.0069 35 -89.2510
36 -88.5689 37 -88.4931 38 -88.6229 39 -90.4174 40 -90.4012
41 -76.4063 42 -76.1503 43 -75.5640 44 -75.3050 45 -75.3583
46 -76.4589 47 -75.7904 48 -76.3252 49 -76.1313 50 -75.6118
51 -76.3540 52 -76.4250 53 -75.8740 54 -76.1708 55 -76.1065
56 -53.9856 57 -53.1687 58 -36.7234 59 -37.8006 60 -36.7248
61 -37.8435 62 -36.6473 63 -36.6980 64 -39.5463 65 -38.9374
66 -39.1457 67 -40.2987 68 -39.3909 69 -40.2009 70 -40.3910
71 -39.3392 72 -40.5098 73 -40.4402 74 -40.2074 75 -40.3457
76 -39.6787 77 -95.8899 78 -96.1113 79 -95.7933 80 -95.8293
E-fermi : 0.8186 XC(G=0): -5.7158 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8574 2.00000
2 -20.7229 2.00000
3 -20.6695 2.00000
4 -20.6228 2.00000
5 -20.4172 2.00000
6 -20.4081 2.00000
7 -20.3850 2.00000
8 -20.2274 2.00000
9 -20.1700 2.00000
10 -20.1640 2.00000
11 -20.0450 2.00000
12 -19.8399 2.00000
13 -19.8342 2.00000
14 -19.6818 2.00000
15 -19.4972 2.00000
16 -16.2605 2.00000
17 -16.0951 2.00000
18 -15.5838 2.00000
19 -15.4927 2.00000
20 -13.0187 2.00000
21 -12.0931 2.00000
22 -10.9562 2.00000
23 -10.5354 2.00000
24 -10.4680 2.00000
25 -10.1586 2.00000
26 -10.0049 2.00000
27 -9.8130 2.00000
28 -9.6594 2.00000
29 -9.5943 2.00000
30 -9.3561 2.00000
31 -9.2874 2.00000
32 -9.2063 2.00000
33 -9.1317 2.00000
34 -9.0759 2.00000
35 -8.9991 2.00000
36 -8.9500 2.00000
37 -8.8630 2.00000
38 -8.7256 2.00000
39 -8.6829 2.00000
40 -8.4997 2.00000
41 -8.3611 2.00000
42 -8.2930 2.00000
43 -8.2504 2.00000
44 -8.2072 2.00000
45 -8.0757 2.00000
46 -7.9366 2.00000
47 -7.5848 2.00000
48 -7.5052 2.00000
49 -7.4289 2.00000
50 -7.2623 2.00000
51 -7.1913 2.00000
52 -7.1021 2.00000
53 -7.0565 2.00000
54 -6.7932 2.00000
55 -6.7008 2.00000
56 -6.6203 2.00000
57 -6.4538 2.00000
58 -6.3802 2.00000
59 -6.3626 2.00000
60 -6.2790 2.00000
61 -6.1619 2.00000
62 -6.0566 2.00000
63 -5.9267 2.00000
64 -5.8431 2.00000
65 -5.7676 2.00000
66 -5.7378 2.00000
67 -5.6395 2.00000
68 -5.5860 2.00000
69 -5.4696 2.00000
70 -5.4257 2.00000
71 -5.2962 2.00000
72 -5.2168 2.00000
73 -5.0991 2.00000
74 -5.0823 2.00000
75 -5.0390 2.00000
76 -4.9473 2.00000
77 -4.8170 2.00000
78 -4.7030 2.00000
79 -4.5608 2.00000
80 -4.5415 2.00000
81 -4.5200 2.00000
82 -4.4863 2.00000
83 -4.4789 2.00000
84 -4.4385 2.00000
85 -4.4145 2.00000
86 -4.3316 2.00000
87 -4.3049 2.00000
88 -4.2468 2.00000
89 -4.1456 2.00000
90 -4.0786 2.00000
91 -4.0366 2.00000
92 -4.0146 2.00000
93 -3.9886 2.00000
94 -3.9033 2.00000
95 -3.8277 2.00000
96 -3.8029 2.00000
97 -3.6959 2.00000
98 -3.6222 2.00000
99 -3.5914 2.00000
100 -3.5496 2.00000
101 -3.5038 2.00000
102 -3.4123 2.00000
103 -3.3788 2.00000
104 -3.3520 2.00000
105 -3.3047 2.00000
106 -3.2982 2.00000
107 -3.2349 2.00000
108 -3.2149 2.00000
109 -3.1659 2.00000
110 -3.1075 2.00000
111 -2.9910 2.00000
112 -2.9641 2.00000
113 -2.8870 2.00000
114 -2.8167 2.00000
115 -2.7888 2.00000
116 -2.7536 2.00000
117 -2.6756 2.00000
118 -2.6525 2.00000
119 -2.5733 2.00000
120 -2.5464 2.00000
121 -2.5284 2.00000
122 -2.5196 2.00000
123 -2.4592 2.00000
124 -2.4564 2.00000
125 -2.3022 2.00000
126 -2.1646 2.00000
127 -2.1169 2.00000
128 -2.0147 2.00000
129 -1.7580 2.00000
130 -1.6757 2.00000
131 -1.5802 2.00000
132 -1.5401 2.00000
133 -1.4760 2.00000
134 -1.3182 2.00000
135 -1.3101 2.00000
136 -1.1895 2.00000
137 -1.1423 2.00000
138 -1.0722 2.00000
139 -0.9620 2.00000
140 -0.9118 2.00000
141 -0.8922 2.00000
142 -0.8262 2.00000
143 -0.7531 2.00000
144 -0.7222 2.00000
145 -0.5699 2.00000
146 -0.5194 2.00000
147 -0.3739 2.00000
148 -0.1749 2.00000
149 -0.1331 2.00000
150 0.0552 2.00000
151 0.4129 2.01458
152 0.6368 2.02587
153 0.9189 0.25779
154 1.1709 -0.03190
155 1.3191 -0.00229
156 1.6230 -0.00000
157 1.8192 -0.00000
158 1.9218 -0.00000
159 1.9802 -0.00000
160 2.0763 -0.00000
161 2.1288 -0.00000
162 2.2063 -0.00000
163 2.2577 -0.00000
164 2.2700 -0.00000
165 2.4347 -0.00000
166 2.5017 -0.00000
167 2.6074 -0.00000
168 2.7610 -0.00000
169 2.7680 -0.00000
170 2.8634 -0.00000
171 2.9478 -0.00000
172 3.0933 -0.00000
173 3.2054 -0.00000
174 3.3150 -0.00000
175 3.3529 -0.00000
176 3.4280 -0.00000
177 3.5369 -0.00000
178 3.6040 -0.00000
179 3.6784 -0.00000
180 3.7224 -0.00000
181 3.7716 -0.00000
182 3.8246 -0.00000
183 3.8670 -0.00000
184 3.9119 -0.00000
185 3.9794 -0.00000
186 4.0421 -0.00000
187 4.1297 -0.00000
188 4.1810 -0.00000
189 4.2062 -0.00000
190 4.2331 -0.00000
191 4.2656 -0.00000
192 4.3209 -0.00000
193 4.4220 -0.00000
194 4.5102 -0.00000
195 4.5973 -0.00000
196 4.6954 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8569 2.00000
2 -20.7181 2.00000
3 -20.6594 2.00000
4 -20.6291 2.00000
5 -20.4159 2.00000
6 -20.4153 2.00000
7 -20.3817 2.00000
8 -20.2270 2.00000
9 -20.1730 2.00000
10 -20.1627 2.00000
11 -20.0590 2.00000
12 -19.8401 2.00000
13 -19.8328 2.00000
14 -19.6669 2.00000
15 -19.5010 2.00000
16 -16.2428 2.00000
17 -16.1031 2.00000
18 -15.6207 2.00000
19 -15.4684 2.00000
20 -13.0191 2.00000
21 -12.0929 2.00000
22 -10.5368 2.00000
23 -10.5127 2.00000
24 -10.3838 2.00000
25 -10.1410 2.00000
26 -10.0862 2.00000
27 -9.8815 2.00000
28 -9.7960 2.00000
29 -9.6483 2.00000
30 -9.5749 2.00000
31 -9.4042 2.00000
32 -9.3140 2.00000
33 -9.2289 2.00000
34 -9.1252 2.00000
35 -9.1127 2.00000
36 -9.0591 2.00000
37 -8.8824 2.00000
38 -8.8139 2.00000
39 -8.6984 2.00000
40 -8.6452 2.00000
41 -8.4648 2.00000
42 -8.3942 2.00000
43 -8.2697 2.00000
44 -8.1781 2.00000
45 -7.9633 2.00000
46 -7.8710 2.00000
47 -7.7429 2.00000
48 -7.4705 2.00000
49 -7.3174 2.00000
50 -7.2293 2.00000
51 -7.1579 2.00000
52 -7.1463 2.00000
53 -6.9426 2.00000
54 -6.8956 2.00000
55 -6.6553 2.00000
56 -6.5628 2.00000
57 -6.3967 2.00000
58 -6.2849 2.00000
59 -6.2289 2.00000
60 -6.0215 2.00000
61 -5.9844 2.00000
62 -5.8970 2.00000
63 -5.7963 2.00000
64 -5.6862 2.00000
65 -5.5661 2.00000
66 -5.4718 2.00000
67 -5.4509 2.00000
68 -5.4100 2.00000
69 -5.2707 2.00000
70 -5.2298 2.00000
71 -5.1573 2.00000
72 -5.0567 2.00000
73 -5.0078 2.00000
74 -4.9374 2.00000
75 -4.8457 2.00000
76 -4.7349 2.00000
77 -4.6593 2.00000
78 -4.6222 2.00000
79 -4.5432 2.00000
80 -4.5242 2.00000
81 -4.5186 2.00000
82 -4.5044 2.00000
83 -4.4805 2.00000
84 -4.4372 2.00000
85 -4.3927 2.00000
86 -4.2299 2.00000
87 -4.2129 2.00000
88 -4.1914 2.00000
89 -4.1557 2.00000
90 -4.1143 2.00000
91 -4.0609 2.00000
92 -4.0160 2.00000
93 -3.9449 2.00000
94 -3.9098 2.00000
95 -3.8841 2.00000
96 -3.8349 2.00000
97 -3.7816 2.00000
98 -3.7485 2.00000
99 -3.7035 2.00000
100 -3.5920 2.00000
101 -3.5572 2.00000
102 -3.5056 2.00000
103 -3.4454 2.00000
104 -3.4102 2.00000
105 -3.3655 2.00000
106 -3.3327 2.00000
107 -3.2999 2.00000
108 -3.2385 2.00000
109 -3.1975 2.00000
110 -3.1287 2.00000
111 -3.0696 2.00000
112 -3.0008 2.00000
113 -2.9632 2.00000
114 -2.9303 2.00000
115 -2.8796 2.00000
116 -2.8066 2.00000
117 -2.7256 2.00000
118 -2.7233 2.00000
119 -2.6897 2.00000
120 -2.5300 2.00000
121 -2.4961 2.00000
122 -2.4599 2.00000
123 -2.3858 2.00000
124 -2.3343 2.00000
125 -2.2875 2.00000
126 -2.2402 2.00000
127 -2.2212 2.00000
128 -2.1441 2.00000
129 -2.1050 2.00000
130 -2.0261 2.00000
131 -1.9759 2.00000
132 -1.8690 2.00000
133 -1.7575 2.00000
134 -1.7231 2.00000
135 -1.6448 2.00000
136 -1.5218 2.00000
137 -1.4431 2.00000
138 -1.3872 2.00000
139 -1.2403 2.00000
140 -1.0959 2.00000
141 -1.0715 2.00000
142 -0.9838 2.00000
143 -0.8979 2.00000
144 -0.8495 2.00000
145 -0.8098 2.00000
146 -0.7473 2.00000
147 -0.6703 2.00000
148 -0.5866 2.00000
149 -0.5225 2.00000
150 -0.3328 2.00000
151 -0.1039 2.00000
152 0.2810 2.00096
153 0.6610 1.97378
154 1.0284 -0.05897
155 1.4739 -0.00004
156 1.7164 -0.00000
157 1.7545 -0.00000
158 1.9528 -0.00000
159 2.2275 -0.00000
160 2.3239 -0.00000
161 2.4445 -0.00000
162 2.6949 -0.00000
163 2.8009 -0.00000
164 2.8490 -0.00000
165 2.9951 -0.00000
166 3.1016 -0.00000
167 3.2150 -0.00000
168 3.2443 -0.00000
169 3.3097 -0.00000
170 3.4055 -0.00000
171 3.4833 -0.00000
172 3.5173 -0.00000
173 3.5722 -0.00000
174 3.6500 -0.00000
175 3.7487 -0.00000
176 3.7985 -0.00000
177 3.8486 -0.00000
178 3.8707 -0.00000
179 3.9520 -0.00000
180 3.9758 -0.00000
181 4.0101 -0.00000
182 4.1262 -0.00000
183 4.2042 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25048.16168-30335.82738 25576.54250 153.21499 99.76943 -178.65771
Hartree 29138.44117-25759.36841 29126.41835 64.10693 18.86934 -65.46182
E(xc) -1157.05664 -1153.93689 -1154.08155 0.40158 0.33465 -0.49575
Local -58383.50277 52074.16988-58771.26146 -191.47532 -100.67645 214.03803
n-local 1434.91696 1434.30281 1421.69806 0.92937 2.21321 -2.34793
augment -203.76372 -213.05418 -209.40607 -1.29721 -0.77065 3.18905
Kinetic 4006.88595 3810.34930 3885.37800 -26.76006 -20.89969 31.70148
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.4431121 -14.0043853 4.6483209 -0.8797220 -1.1601495 1.9653629
in kB 10.2403873 -10.6679413 3.5408919 -0.6701346 -0.8837523 1.4971293
external PRESSURE = 1.0377793 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.660E+02 -.386E+03 0.844E+01 -.941E+02 0.408E+03 -.173E+02 0.280E+02 -.227E+02 0.880E+01 0.453E-03 -.389E-02 0.102E-02
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0.200E+02 -.441E+03 0.216E+02 -.463E+02 0.462E+03 -.250E+02 0.263E+02 -.216E+02 0.337E+01 -.155E-02 -.700E-03 0.419E-03
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0.719E+02 0.621E+03 0.219E+02 -.906E+02 -.648E+03 -.596E+01 0.185E+02 0.270E+02 -.157E+02 0.945E-02 0.103E-02 -.477E-02
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0.166E+01 0.556E+03 -.720E+01 -.670E+01 -.542E+03 0.379E+02 0.504E+01 -.144E+02 -.308E+02 0.427E-02 0.946E-02 -.340E-02
0.171E+02 0.608E+03 -.743E+02 -.231E+02 -.633E+03 0.991E+02 0.609E+01 0.253E+02 -.253E+02 0.420E-02 0.870E-02 0.119E-02
0.381E+02 -.418E+03 0.287E+02 -.370E+02 0.416E+03 -.279E+02 -.110E+01 0.106E+01 -.771E+00 0.300E-03 -.108E-02 0.444E-03
-.430E+00 -.262E+03 0.138E+02 0.581E+00 0.262E+03 -.139E+02 -.153E+00 0.220E+00 0.964E-01 -.211E-04 0.184E-02 0.106E-02
0.524E+02 -.659E+02 0.121E+02 -.578E+02 0.662E+02 -.129E+02 0.540E+01 -.293E+00 0.857E+00 -.142E-03 0.507E-03 0.223E-03
0.462E+02 -.912E+02 0.396E+02 -.505E+02 0.899E+02 -.427E+02 0.425E+01 0.138E+01 0.309E+01 0.498E-04 -.294E-03 0.303E-03
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0.914E+01 -.152E+03 0.213E+01 -.903E+01 0.157E+03 -.197E+01 -.985E-01 -.544E+01 -.160E+00 0.393E-04 -.565E-04 0.158E-03
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0.315E+02 -.875E+02 -.545E+02 -.354E+02 0.879E+02 0.612E+02 0.398E+01 -.423E+00 -.673E+01 0.274E-04 -.447E-03 -.133E-04
0.176E+01 -.152E+03 -.257E+02 -.336E+01 0.159E+03 0.291E+02 0.160E+01 -.701E+01 -.338E+01 -.593E-04 -.293E-03 0.277E-03
-.497E+02 -.745E+02 -.283E+02 0.556E+02 0.749E+02 0.328E+02 -.596E+01 -.438E+00 -.443E+01 -.753E-04 -.536E-03 -.201E-05
0.699E+01 -.100E+01 -.700E+02 -.766E+01 0.127E+01 0.767E+02 0.688E+00 -.289E+00 -.669E+01 -.125E-03 -.126E-03 0.196E-03
0.787E+01 0.175E+03 0.359E+02 -.875E+01 -.182E+03 -.396E+02 0.915E+00 0.730E+01 0.358E+01 -.323E-03 -.195E-02 -.247E-03
-.226E+02 0.960E+02 0.592E+02 0.271E+02 -.960E+02 -.662E+02 -.417E+01 0.164E-01 0.671E+01 -.772E-03 -.342E-03 0.117E-02
0.325E+02 0.155E+03 -.544E+02 -.361E+02 -.161E+03 0.589E+02 0.362E+01 0.558E+01 -.465E+01 -.347E-03 -.115E-02 0.478E-04
0.634E+02 0.131E+03 -.301E+02 -.705E+02 -.135E+03 0.331E+02 0.698E+01 0.348E+01 -.282E+01 -.926E-03 -.947E-03 0.110E-02
0.288E+02 0.165E+03 -.322E+02 -.326E+02 -.172E+03 0.363E+02 0.366E+01 0.624E+01 -.407E+01 0.669E-03 -.574E-03 -.136E-03
-.897E+01 0.177E+03 0.308E+02 0.991E+01 -.184E+03 -.336E+02 -.831E+00 0.747E+01 0.283E+01 0.507E-03 -.187E-02 -.111E-02
-.165E+02 0.105E+03 0.567E+02 0.193E+02 -.105E+03 -.635E+02 -.271E+01 0.806E+00 0.710E+01 -.498E-04 -.475E-03 0.745E-03
-.117E+03 -.722E+03 -.143E+03 0.119E+03 0.723E+03 0.145E+03 -.221E+01 -.646E+00 -.192E+01 -.104E-02 -.203E-02 -.355E-02
-.784E+00 -.752E+03 0.173E+03 0.405E+00 0.753E+03 -.176E+03 0.375E+00 -.121E+01 0.271E+01 0.451E-03 -.209E-02 0.179E-02
0.121E+03 -.763E+03 -.113E+03 -.124E+03 0.764E+03 0.115E+03 0.244E+01 -.122E+01 -.125E+01 0.697E-03 -.199E-02 -.240E-02
-.129E+03 -.724E+03 -.420E+02 0.131E+03 0.725E+03 0.433E+02 -.246E+01 -.109E+01 -.136E+01 -.504E-03 -.173E-02 0.545E-03
-----------------------------------------------------------------------------------------------
-.162E+02 -.563E+01 -.225E+02 -.284E-13 -.455E-12 -.284E-13 0.162E+02 0.572E+01 0.224E+02 0.308E-01 -.380E-01 0.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11826 11.79274 0.67973 -0.015346 -0.016513 -0.004301
0.01937 13.69717 4.77520 0.074740 0.007072 -0.013000
1.91284 11.77142 2.16894 0.013983 0.003025 -0.011641
1.91502 13.79149 3.41051 -0.065369 -0.011381 0.029839
0.00000 6.00516 4.68704 -0.127430 -0.380028 1.098445
1.91578 6.00516 3.44091 -0.194993 -0.228898 -0.695719
0.00000 7.85188 0.68394 0.121819 -0.427444 -0.747261
1.91578 7.85188 2.02538 -0.253532 0.479368 -0.114779
0.00000 9.78944 4.73287 0.140506 -0.285986 0.048712
1.91578 9.78944 3.39507 0.134880 -0.290061 0.036419
0.03363 11.72434 6.04403 -0.011264 0.005030 0.005120
0.02126 13.84956 10.19315 0.028832 0.163981 0.086270
1.92245 11.78518 7.47124 0.012648 0.016857 -0.000667
1.88002 13.79673 8.80393 -0.003306 -0.066966 0.028680
1.91578 6.00516 8.85954 -0.703043 0.853754 -0.094373
0.00000 7.85188 6.10257 0.000763 0.341144 -0.277476
1.91578 7.85188 7.44401 0.189850 -0.016015 -0.289012
0.00000 9.78944 10.15150 0.470790 -0.328265 0.705259
1.91578 9.78944 8.81370 0.048095 0.049478 -0.322245
3.73948 11.71212 0.73235 -0.017577 0.005095 0.001430
3.87564 13.77901 4.67904 0.043589 -0.004761 -0.003533
5.79357 11.72100 2.05366 -0.004120 -0.014899 -0.006587
5.80961 13.65619 3.36938 -0.037297 0.081557 -0.058852
3.83155 6.00516 4.68704 0.046041 0.377409 1.132232
5.74733 6.00516 3.44091 0.074298 -0.198271 -0.679754
3.83155 7.85188 0.68394 -0.074161 0.340013 -0.147599
5.74733 7.85188 2.02538 0.175389 0.319888 -0.205487
3.83155 9.78944 4.73287 -0.166875 -0.426166 0.296398
5.74733 9.78944 3.39507 -0.140133 -0.045930 0.004248
3.77734 11.78774 5.98965 -0.025216 -0.003079 0.001571
3.72426 13.72883 10.24074 -0.003468 0.058493 0.053585
5.71031 11.66801 7.25159 0.037934 0.004821 0.013995
5.71386 13.29711 9.02318 -0.019847 -0.067452 0.024936
3.83155 6.00516 10.10567 -0.229616 -0.538859 1.171023
5.74733 6.00516 8.85954 0.728165 0.264863 -0.111231
5.74733 7.85188 7.44401 -0.219618 -0.364761 -0.170364
3.83155 9.78944 10.15150 -0.347973 -0.281902 0.386655
5.74733 9.78944 8.81370 -0.149616 0.425056 -0.647121
2.09040 16.84617 7.93438 -0.040409 0.044253 0.099207
3.95078 16.86323 5.42367 0.085200 -0.017568 -0.043225
1.86177 15.21401 7.84508 0.007712 0.058711 -0.038046
4.02111 15.24191 5.52355 -0.014846 0.022720 0.008427
7.52301 15.01505 5.79642 -0.022036 -0.001659 -0.015440
1.73462 15.16005 2.48988 0.002096 0.000425 0.007488
0.07104 15.30002 0.16380 -0.041476 -0.128847 -0.020519
5.83028 15.01047 2.28059 0.004392 -0.062849 0.054700
3.70264 15.01025 0.49690 0.044573 -0.038045 -0.000886
5.82777 11.75513 9.81508 -0.042822 0.070815 -0.013044
-0.07991 4.63087 5.72733 -0.105258 -0.016359 -0.072423
1.98491 4.53127 2.63486 -0.151126 0.042653 0.171469
1.55695 4.53369 8.16078 0.048711 -0.287087 0.139126
3.92757 4.56197 5.54707 0.146652 0.189903 0.003177
5.61733 4.53949 2.59729 0.227000 0.125532 -0.005296
3.62092 4.66313 0.31448 0.002105 -0.386645 -0.100688
6.14497 4.45801 8.39650 0.063455 -0.044809 -0.536618
2.40114 17.49529 6.21981 -0.000471 -0.005630 0.017027
3.97307 21.23436 5.06477 -0.002206 0.007702 0.001863
2.88978 21.29231 4.89573 0.014756 0.003921 0.005249
1.54071 17.20206 5.59424 -0.025929 -0.012175 -0.030446
4.42393 22.21671 4.87415 -0.009514 -0.008227 0.005045
2.42992 18.59487 6.25916 0.002211 0.020503 -0.000369
4.41055 20.49281 4.38491 -0.006831 0.016720 0.008911
4.17220 20.93823 6.10283 -0.002277 0.009545 -0.013674
0.51204 15.05480 6.53069 0.015464 -0.003706 0.010656
2.33089 15.25305 1.70520 0.007386 0.007657 -0.007910
7.22016 15.32682 1.00524 0.046099 0.004564 -0.055386
5.62889 15.86646 2.72049 -0.008835 -0.003182 -0.001496
4.50836 15.04408 1.08151 -0.045352 0.002787 -0.023010
5.72591 11.80809 10.80977 0.012096 -0.023561 -0.018141
7.47252 3.77412 5.27774 0.038054 0.073123 -0.108235
2.51066 4.55340 1.80426 0.254098 -0.035357 -0.285430
1.12899 3.87603 8.74317 0.023775 0.146537 -0.137852
3.09376 4.17307 5.86439 -0.142890 0.048280 0.151615
5.18877 3.82608 3.09598 -0.100277 -0.082183 0.030187
3.72307 3.76219 10.78191 0.116361 0.374286 0.020503
6.49756 4.37601 7.46952 0.064018 0.154330 0.326562
3.64827 17.30811 9.18040 -0.029187 -0.010234 -0.035438
4.01754 17.46928 3.42678 -0.003089 -0.015382 0.029200
0.42396 17.75447 8.71724 0.061301 -0.031089 -0.036405
5.60828 17.71947 6.25742 -0.025204 -0.009640 -0.014254
-----------------------------------------------------------------------------------
total drift: 0.027012 0.059457 -0.016659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5707150092 eV
energy without entropy= -425.5739463261 energy(sigma->0) = -425.57179211
d Force = 0.4440583E-02[ 0.289E-03, 0.859E-02] d Energy = 0.4523076E-02-0.825E-04
d Force =-0.1806323E+02[-0.181E+02,-0.181E+02] d Ewald =-0.1806324E+02 0.788E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2795833E-02 (-0.5603279E+00)
number of electron 304.9999988 magnetization
augmentation part -2.5793907 magnetization
free energy = -0.425573504346E+03 energy without entropy= -0.425579805012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1630985E-01 (-0.1813802E-01)
number of electron 304.9999989 magnetization
augmentation part -2.5766768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
0.8540
free energy = -0.425589814199E+03 energy without entropy= -0.425593969407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8484862E-03 (-0.3739396E-03)
number of electron 304.9999989 magnetization
augmentation part -2.5770446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
1.2541 1.2541
free energy = -0.425588965713E+03 energy without entropy= -0.425593930500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1835527E-03 (-0.2740514E-03)
number of electron 304.9999989 magnetization
augmentation part -2.5767037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
1.7632 1.0758 0.7169
free energy = -0.425588782160E+03 energy without entropy= -0.425592929517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4518611E-04 (-0.9183290E-04)
number of electron 304.9999989 magnetization
augmentation part -2.5759493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
2.1090 0.8719 0.8243 0.8243
free energy = -0.425588827346E+03 energy without entropy= -0.425593624211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4479432E-05 (-0.2547245E-04)
number of electron 304.9999989 magnetization
augmentation part -2.5763737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.3411 1.0097 1.0097 0.8038 0.5884
free energy = -0.425588822867E+03 energy without entropy= -0.425593257555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1373478E-04 (-0.1065479E-04)
number of electron 304.9999989 magnetization
augmentation part -2.5762987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.3873 1.1273 1.1273 0.8682 0.8682 0.5823
free energy = -0.425588836602E+03 energy without entropy= -0.425593409020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2653971E-05 (-0.6798572E-06)
number of electron 304.9999989 magnetization
augmentation part -2.5762987 magnetization
free energy = -0.425588839256E+03 energy without entropy= -0.425593471713E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5321 2 -88.7180 3 -88.3212 4 -88.6463 5 -88.8890
6 -88.8662 7 -88.2784 8 -88.4166 9 -88.4764 10 -88.4047
11 -88.4056 12 -88.7097 13 -88.6623 14 -89.1014 15 -89.2476
16 -88.5179 17 -88.6339 18 -88.4701 19 -88.5899 20 -88.5614
21 -89.0109 22 -88.5972 23 -89.0031 24 -89.4938 25 -88.9286
26 -88.4425 27 -88.4700 28 -88.4238 29 -88.5229 30 -88.4636
31 -88.9077 32 -88.4579 33 -88.7213 34 -89.0089 35 -89.2441
36 -88.5562 37 -88.4859 38 -88.6133 39 -90.4026 40 -90.3855
41 -76.3821 42 -76.1296 43 -75.5550 44 -75.2999 45 -75.3615
46 -76.4552 47 -75.7772 48 -76.3174 49 -76.1579 50 -75.6207
51 -76.3493 52 -76.4528 53 -75.8951 54 -76.1973 55 -76.1092
56 -53.9683 57 -53.1698 58 -36.7246 59 -37.7769 60 -36.7266
61 -37.8240 62 -36.6478 63 -36.6988 64 -39.5306 65 -38.9316
66 -39.1504 67 -40.2919 68 -39.3786 69 -40.1920 70 -40.4375
71 -39.2453 72 -40.5320 73 -40.4110 74 -40.2038 75 -40.4971
76 -39.7190 77 -95.8905 78 -96.1049 79 -95.7994 80 -95.8298
E-fermi : 0.8272 XC(G=0): -5.7143 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8495 2.00000
2 -20.7189 2.00000
3 -20.6821 2.00000
4 -20.6329 2.00000
5 -20.4806 2.00000
6 -20.4327 2.00000
7 -20.3891 2.00000
8 -20.2579 2.00000
9 -20.1905 2.00000
10 -20.1452 2.00000
11 -20.0299 2.00000
12 -19.8267 2.00000
13 -19.8235 2.00000
14 -19.6864 2.00000
15 -19.4951 2.00000
16 -16.2615 2.00000
17 -16.1027 2.00000
18 -15.5852 2.00000
19 -15.5018 2.00000
20 -12.9938 2.00000
21 -12.0941 2.00000
22 -10.9498 2.00000
23 -10.5282 2.00000
24 -10.4628 2.00000
25 -10.1604 2.00000
26 -9.9928 2.00000
27 -9.8197 2.00000
28 -9.6601 2.00000
29 -9.5919 2.00000
30 -9.3464 2.00000
31 -9.2821 2.00000
32 -9.2116 2.00000
33 -9.1236 2.00000
34 -9.0969 2.00000
35 -8.9973 2.00000
36 -8.9477 2.00000
37 -8.8605 2.00000
38 -8.7416 2.00000
39 -8.7007 2.00000
40 -8.5007 2.00000
41 -8.3710 2.00000
42 -8.2943 2.00000
43 -8.2448 2.00000
44 -8.2068 2.00000
45 -8.0706 2.00000
46 -7.9341 2.00000
47 -7.5797 2.00000
48 -7.5120 2.00000
49 -7.4299 2.00000
50 -7.2653 2.00000
51 -7.1896 2.00000
52 -7.0978 2.00000
53 -7.0553 2.00000
54 -6.7929 2.00000
55 -6.7001 2.00000
56 -6.6130 2.00000
57 -6.4456 2.00000
58 -6.3795 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25072.55977-30359.93386 25602.09445 150.35358 101.60514 -178.72029
Hartree 29164.26766-25784.24586 29151.78359 63.72629 19.47808 -64.95255
E(xc) -1157.16095 -1154.07045 -1154.19133 0.39630 0.34026 -0.50856
Local -58434.06970 52123.63334-58822.51950 -188.77110 -102.66120 213.57335
n-local 1434.93971 1434.41502 1421.78862 0.88293 2.13858 -2.30510
augment -203.72085 -213.02951 -209.36505 -1.26510 -0.78336 3.19416
Kinetic 4007.14005 3811.12933 3885.84159 -26.33296 -21.06856 31.90201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3161864 -12.7414936 4.7928777 -1.0100433 -0.9510577 2.1830164
in kB 10.1437008 -9.7059244 3.6510090 -0.7694077 -0.7244750 1.6629284
external PRESSURE = 1.3629285 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11782 11.79279 0.67892 -0.015946 -0.009581 -0.001038
0.01923 13.69649 4.77624 0.082521 0.018103 -0.047292
1.91204 11.77129 2.16885 0.023280 0.005719 -0.018183
1.91546 13.79171 3.41011 -0.080340 -0.031508 0.049964
0.00000 6.00516 4.68704 -0.128845 -0.262963 1.051027
1.91578 6.00516 3.44091 -0.201875 -0.129995 -0.637085
0.00000 7.85188 0.68394 0.120895 -0.430223 -0.748179
1.91578 7.85188 2.02538 -0.255429 0.482684 -0.110447
0.00000 9.78944 4.73287 0.140990 -0.285641 0.049639
1.91578 9.78944 3.39507 0.136402 -0.289456 0.035493
0.03409 11.72525 6.04271 -0.025709 -0.014896 0.029339
0.02096 13.85123 10.19320 0.024742 0.120562 0.077111
1.92220 11.78541 7.47105 0.014222 0.014662 -0.006241
1.88006 13.79565 8.80537 -0.011977 -0.022388 -0.014959
1.91578 6.00516 8.85954 -0.716299 0.808967 -0.079524
0.00000 7.85188 6.10257 0.002551 0.344063 -0.279066
1.91578 7.85188 7.44401 0.189372 -0.019583 -0.293403
0.00000 9.78944 10.15150 0.470662 -0.328699 0.703347
1.91578 9.78944 8.81370 0.046780 0.048902 -0.320866
3.73979 11.71216 0.73212 -0.029097 0.002332 0.011883
3.87520 13.77779 4.67891 0.067040 0.044778 0.005799
5.79344 11.72097 2.05400 -0.001221 -0.015276 -0.015123
5.81047 13.65641 3.36831 -0.049496 0.071790 -0.031013
3.83155 6.00516 4.68704 0.053318 0.508475 1.063243
5.74733 6.00516 3.44091 0.098508 -0.074481 -0.625835
3.83155 7.85188 0.68394 -0.068402 0.341416 -0.148525
5.74733 7.85188 2.02538 0.176254 0.322551 -0.202804
3.83155 9.78944 4.73287 -0.166226 -0.431499 0.291178
5.74733 9.78944 3.39507 -0.140636 -0.046755 0.003584
3.77784 11.78780 5.98916 -0.031444 -0.008215 0.017714
3.72409 13.72814 10.24023 0.001776 0.096031 0.093109
5.71011 11.66791 7.25224 0.050384 0.011067 0.007089
5.71399 13.29770 9.02431 -0.021985 -0.076681 0.012059
3.83155 6.00516 10.10567 -0.226629 -0.509170 1.147446
5.74733 6.00516 8.85954 0.728716 0.355425 -0.125185
5.74733 7.85188 7.44401 -0.221740 -0.351972 -0.157377
3.83155 9.78944 10.15150 -0.348999 -0.282708 0.385510
5.74733 9.78944 8.81370 -0.148138 0.421161 -0.654072
2.08995 16.84745 7.93650 -0.020160 -0.016594 0.007245
3.95239 16.86399 5.42357 0.023522 -0.037857 -0.034208
1.86203 15.21435 7.84420 0.007332 0.037524 -0.004168
4.02100 15.24271 5.52431 -0.012002 -0.022807 -0.016278
7.52288 15.01470 5.79593 -0.014904 0.007646 0.006051
1.73498 15.15979 2.49024 -0.002351 0.016347 -0.002087
0.07126 15.29986 0.16387 -0.035903 -0.093673 -0.009185
5.83014 15.01018 2.28060 0.007383 -0.039347 0.049353
3.70250 15.01127 0.49746 0.044341 -0.068582 -0.026102
5.82556 11.75494 9.81502 -0.035963 0.077093 -0.008285
-0.08365 4.63649 5.72600 -0.091164 -0.041942 0.004647
1.98976 4.53610 2.63592 0.060827 -0.041818 -0.222019
1.55941 4.52928 8.16721 0.100340 -0.208860 0.054527
3.93213 4.57438 5.55581 -0.058749 -0.010226 0.136048
5.62702 4.54389 2.59978 0.153361 -0.083622 -0.007550
3.62278 4.66185 0.31152 -0.064690 0.081331 0.117594
6.15168 4.46873 8.38224 0.012891 -0.145546 -0.384585
2.40126 17.49521 6.21964 -0.004977 -0.003493 0.024018
3.97294 21.23494 5.06488 -0.000111 0.006442 0.002018
2.88965 21.29275 4.89596 0.014359 0.003525 0.005260
1.54048 17.20180 5.59345 -0.007081 -0.007717 -0.016704
4.42369 22.21736 4.87430 -0.009147 -0.008359 0.004981
2.43013 18.59503 6.25867 -0.000375 0.015242 -0.002098
4.41047 20.49349 4.38490 -0.007019 0.017007 0.009301
4.17225 20.93869 6.10289 -0.002421 0.009555 -0.014452
0.51225 15.05483 6.53036 0.009964 -0.001649 0.003146
2.33097 15.25315 1.70544 0.012091 0.007951 -0.011630
7.22127 15.32817 1.00555 0.041465 0.002268 -0.049480
5.62839 15.86650 2.72027 -0.007052 -0.013609 -0.004953
4.50847 15.04409 1.08192 -0.049470 0.000965 -0.027423
5.72585 11.80687 10.81011 0.014063 -0.021757 -0.020289
7.47929 3.78235 5.27275 0.027230 -0.016908 -0.126398
2.51105 4.56696 1.79170 0.063821 -0.070494 0.035025
1.12675 3.86793 8.73839 -0.010829 0.115153 -0.067767
3.09440 4.18508 5.87650 0.049794 0.126017 0.090657
5.18868 3.82957 3.09288 -0.050188 -0.004363 -0.037735
3.73681 3.77246 10.78350 0.165874 -0.121677 -0.161550
6.50187 4.38472 7.45850 0.114879 0.163771 0.187041
3.64745 17.30776 9.17932 0.002977 0.001463 -0.004528
4.01771 17.46876 3.42708 0.000171 -0.008979 0.014081
0.42523 17.75350 8.71627 0.013422 -0.003790 -0.009825
5.60783 17.71944 6.25673 0.006472 0.007374 -0.000010
-----------------------------------------------------------------------------------
total drift: 0.001307 0.072473 -0.014750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5888392556 eV
energy without entropy= -425.5934717129 energy(sigma->0) = -425.59038341
d Force = 0.1794398E-01[ 0.873E-02, 0.272E-01] d Energy = 0.1812425E-01-0.180E-03
d Force =-0.2584346E+02[-0.258E+02,-0.258E+02] d Ewald =-0.2584357E+02 0.108E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018124 1 .order -0.017944 -0.027160 -0.008728
(g-gl).g = 0.739E-01 g.g = 0.715E-01 gl.gl = 0.764E-01
g(Force) = 0.715E-01 g(Stress)= 0.000E+00 ortho = 0.107E-02
gamma = 0.96773
trial = 0.37431
opt step = 0.53775 (harmonic = 0.55153) maximal distance =0.01973388
next E = -425.590760 (d E = -0.02004)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7801534E-03 (-0.1069356E+00)
number of electron 304.9999982 magnetization
augmentation part -2.5759600 magnetization
free energy = -0.425588056448E+03 energy without entropy= -0.425593947273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3109889E-02 (-0.3470722E-02)
number of electron 304.9999982 magnetization
augmentation part -2.5747207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
0.8563
free energy = -0.425591166337E+03 energy without entropy= -0.425596213954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1593769E-03 (-0.7716584E-04)
number of electron 304.9999982 magnetization
augmentation part -2.5748376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
1.2333 1.2333
free energy = -0.425591006960E+03 energy without entropy= -0.425596325743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.3099888E-04 (-0.4829239E-04)
number of electron 304.9999982 magnetization
augmentation part -2.5744833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.7508 1.0688 0.7651
free energy = -0.425590975961E+03 energy without entropy= -0.425596030955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1305788E-04 (-0.1666326E-04)
number of electron 304.9999982 magnetization
augmentation part -2.5741918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
2.1383 0.8845 0.8565 0.8565
free energy = -0.425590989019E+03 energy without entropy= -0.425596275390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.7591516E-06 (-0.4793000E-05)
number of electron 304.9999982 magnetization
augmentation part -2.5741918 magnetization
free energy = -0.425590989778E+03 energy without entropy= -0.425596097646E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5285 2 -88.7132 3 -88.3172 4 -88.6421 5 -88.8845
6 -88.8636 7 -88.2748 8 -88.4144 9 -88.4732 10 -88.4014
11 -88.4019 12 -88.7074 13 -88.6593 14 -89.0982 15 -89.2479
16 -88.5141 17 -88.6309 18 -88.4662 19 -88.5869 20 -88.5579
21 -89.0070 22 -88.5932 23 -88.9993 24 -89.4944 25 -88.9239
26 -88.4408 27 -88.4659 28 -88.4207 29 -88.5193 30 -88.4603
31 -88.9049 32 -88.4542 33 -88.7184 34 -89.0101 35 -89.2418
36 -88.5507 37 -88.4826 38 -88.6088 39 -90.3958 40 -90.3783
41 -76.3723 42 -76.1207 43 -75.5509 44 -75.2979 45 -75.3625
46 -76.4535 47 -75.7718 48 -76.3140 49 -76.1692 50 -75.6261
51 -76.3487 52 -76.4651 53 -75.9040 54 -76.2085 55 -76.1133
56 -53.9607 57 -53.1700 58 -36.7248 59 -37.7662 60 -36.7270
61 -37.8152 62 -36.6476 63 -36.6988 64 -39.5235 65 -38.9292
66 -39.1525 67 -40.2889 68 -39.3734 69 -40.1879 70 -40.4578
71 -39.2058 72 -40.5418 73 -40.3989 74 -40.2023 75 -40.5668
76 -39.7378 77 -95.8908 78 -96.1020 79 -95.8022 80 -95.8296
E-fermi : 0.8307 XC(G=0): -5.7135 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8459 2.00000
2 -20.7171 2.00000
3 -20.6895 2.00000
4 -20.6375 2.00000
5 -20.5137 2.00000
6 -20.4526 2.00000
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8 -20.2719 2.00000
9 -20.2019 2.00000
10 -20.1343 2.00000
11 -20.0235 2.00000
12 -19.8213 2.00000
13 -19.8186 2.00000
14 -19.6884 2.00000
15 -19.4942 2.00000
16 -16.2618 2.00000
17 -16.1059 2.00000
18 -15.5856 2.00000
19 -15.5058 2.00000
20 -12.9827 2.00000
21 -12.0941 2.00000
22 -10.9470 2.00000
23 -10.5249 2.00000
24 -10.4607 2.00000
25 -10.1617 2.00000
26 -9.9875 2.00000
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31 -9.2801 2.00000
32 -9.2144 2.00000
33 -9.1201 2.00000
34 -9.1067 2.00000
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74 -5.0829 2.00000
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80 -4.5399 2.00000
81 -4.5214 2.00000
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100 -3.5431 2.00000
101 -3.5039 2.00000
102 -3.4071 2.00000
103 -3.3808 2.00000
104 -3.3543 2.00000
105 -3.3056 2.00000
106 -3.2922 2.00000
107 -3.2360 2.00000
108 -3.2180 2.00000
109 -3.1692 2.00000
110 -3.1192 2.00000
111 -3.0024 2.00000
112 -2.9654 2.00000
113 -2.8819 2.00000
114 -2.8136 2.00000
115 -2.7816 2.00000
116 -2.7501 2.00000
117 -2.6697 2.00000
118 -2.6468 2.00000
119 -2.5760 2.00000
120 -2.5393 2.00000
121 -2.5222 2.00000
122 -2.5115 2.00000
123 -2.4531 2.00000
124 -2.4490 2.00000
125 -2.2976 2.00000
126 -2.1547 2.00000
127 -2.1081 2.00000
128 -2.0050 2.00000
129 -1.7531 2.00000
130 -1.6654 2.00000
131 -1.5698 2.00000
132 -1.5291 2.00000
133 -1.4681 2.00000
134 -1.3105 2.00000
135 -1.2987 2.00000
136 -1.1793 2.00000
137 -1.1323 2.00000
138 -1.0616 2.00000
139 -0.9509 2.00000
140 -0.9027 2.00000
141 -0.8818 2.00000
142 -0.8166 2.00000
143 -0.7402 2.00000
144 -0.7074 2.00000
145 -0.5593 2.00000
146 -0.5106 2.00000
147 -0.3606 2.00000
148 -0.1674 2.00000
149 -0.1227 2.00000
150 0.0654 2.00000
151 0.4237 2.01427
152 0.6465 2.02972
153 0.9330 0.24709
154 1.1795 -0.03335
155 1.3282 -0.00245
156 1.6338 -0.00000
157 1.8302 -0.00000
158 1.9300 -0.00000
159 1.9897 -0.00000
160 2.0860 -0.00000
161 2.1379 -0.00000
162 2.2173 -0.00000
163 2.2664 -0.00000
164 2.2841 -0.00000
165 2.4450 -0.00000
166 2.5117 -0.00000
167 2.6175 -0.00000
168 2.7717 -0.00000
169 2.7759 -0.00000
170 2.8743 -0.00000
171 2.9593 -0.00000
172 3.1010 -0.00000
173 3.2143 -0.00000
174 3.3255 -0.00000
175 3.3596 -0.00000
176 3.4353 -0.00000
177 3.5489 -0.00000
178 3.6134 -0.00000
179 3.6877 -0.00000
180 3.7323 -0.00000
181 3.7821 -0.00000
182 3.8377 -0.00000
183 3.8766 -0.00000
184 3.9222 -0.00000
185 3.9920 -0.00000
186 4.0519 -0.00000
187 4.1394 -0.00000
188 4.1926 -0.00000
189 4.2172 -0.00000
190 4.2443 -0.00000
191 4.2751 -0.00000
192 4.3314 -0.00000
193 4.4348 -0.00000
194 4.5220 -0.00000
195 4.6082 -0.00000
196 4.7070 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8454 2.00000
2 -20.7124 2.00000
3 -20.6779 2.00000
4 -20.6439 2.00000
5 -20.5207 2.00000
6 -20.4506 2.00000
7 -20.3755 2.00000
8 -20.2716 2.00000
9 -20.2008 2.00000
10 -20.1376 2.00000
11 -20.0383 2.00000
12 -19.8216 2.00000
13 -19.8171 2.00000
14 -19.6727 2.00000
15 -19.4977 2.00000
16 -16.2422 2.00000
17 -16.1164 2.00000
18 -15.6241 2.00000
19 -15.4794 2.00000
20 -12.9832 2.00000
21 -12.0940 2.00000
22 -10.5282 2.00000
23 -10.5047 2.00000
24 -10.3767 2.00000
25 -10.1409 2.00000
26 -10.0756 2.00000
27 -9.8828 2.00000
28 -9.7870 2.00000
29 -9.6484 2.00000
30 -9.5610 2.00000
31 -9.4071 2.00000
32 -9.3083 2.00000
33 -9.2314 2.00000
34 -9.1264 2.00000
35 -9.1170 2.00000
36 -9.0573 2.00000
37 -8.8996 2.00000
38 -8.8122 2.00000
39 -8.7395 2.00000
40 -8.6409 2.00000
41 -8.4745 2.00000
42 -8.3917 2.00000
43 -8.2845 2.00000
44 -8.1693 2.00000
45 -7.9571 2.00000
46 -7.8687 2.00000
47 -7.7471 2.00000
48 -7.4686 2.00000
49 -7.3157 2.00000
50 -7.2231 2.00000
51 -7.1758 2.00000
52 -7.1433 2.00000
53 -6.9439 2.00000
54 -6.8937 2.00000
55 -6.6456 2.00000
56 -6.5549 2.00000
57 -6.3868 2.00000
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60 -6.0071 2.00000
61 -5.9700 2.00000
62 -5.8871 2.00000
63 -5.7942 2.00000
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65 -5.5591 2.00000
66 -5.4717 2.00000
67 -5.4433 2.00000
68 -5.3943 2.00000
69 -5.2607 2.00000
70 -5.2451 2.00000
71 -5.1539 2.00000
72 -5.0561 2.00000
73 -4.9991 2.00000
74 -4.9382 2.00000
75 -4.8397 2.00000
76 -4.7292 2.00000
77 -4.6561 2.00000
78 -4.6136 2.00000
79 -4.5526 2.00000
80 -4.5271 2.00000
81 -4.5232 2.00000
82 -4.5026 2.00000
83 -4.4805 2.00000
84 -4.4403 2.00000
85 -4.3976 2.00000
86 -4.2354 2.00000
87 -4.2118 2.00000
88 -4.1849 2.00000
89 -4.1638 2.00000
90 -4.1222 2.00000
91 -4.0514 2.00000
92 -4.0245 2.00000
93 -3.9496 2.00000
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96 -3.8360 2.00000
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98 -3.7530 2.00000
99 -3.6964 2.00000
100 -3.5869 2.00000
101 -3.5524 2.00000
102 -3.5130 2.00000
103 -3.4447 2.00000
104 -3.4088 2.00000
105 -3.3636 2.00000
106 -3.3431 2.00000
107 -3.3223 2.00000
108 -3.2371 2.00000
109 -3.1924 2.00000
110 -3.1387 2.00000
111 -3.0685 2.00000
112 -2.9931 2.00000
113 -2.9584 2.00000
114 -2.9283 2.00000
115 -2.8773 2.00000
116 -2.8005 2.00000
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118 -2.7182 2.00000
119 -2.6862 2.00000
120 -2.5211 2.00000
121 -2.4875 2.00000
122 -2.4517 2.00000
123 -2.3852 2.00000
124 -2.3280 2.00000
125 -2.2785 2.00000
126 -2.2366 2.00000
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128 -2.1354 2.00000
129 -2.0942 2.00000
130 -2.0159 2.00000
131 -1.9685 2.00000
132 -1.8642 2.00000
133 -1.7464 2.00000
134 -1.7128 2.00000
135 -1.6355 2.00000
136 -1.5141 2.00000
137 -1.4328 2.00000
138 -1.3792 2.00000
139 -1.2286 2.00000
140 -1.0845 2.00000
141 -1.0636 2.00000
142 -0.9755 2.00000
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144 -0.8397 2.00000
145 -0.7994 2.00000
146 -0.7373 2.00000
147 -0.6596 2.00000
148 -0.5742 2.00000
149 -0.5126 2.00000
150 -0.3207 2.00000
151 -0.0944 2.00000
152 0.2862 2.00081
153 0.6709 1.97964
154 1.0434 -0.06108
155 1.4835 -0.00004
156 1.7235 -0.00000
157 1.7664 -0.00000
158 1.9636 -0.00000
159 2.2363 -0.00000
160 2.3326 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.8458 2.00000
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3 -20.6859 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25083.24871-30370.50927 25613.26611 149.06547 102.41462 -178.74291
Hartree 29175.20129-25794.74322 29162.51596 63.55158 19.74710 -64.72930
E(xc) -1157.20441 -1154.12688 -1154.23741 0.39389 0.34243 -0.51411
Local -58455.81999 52144.91171-58844.56383 -187.55418 -103.54833 213.36353
n-local 1434.94845 1434.45724 1421.83100 0.86387 2.10913 -2.28612
augment -203.70085 -213.01673 -209.34581 -1.25052 -0.78980 3.19666
Kinetic 4007.24595 3811.48168 3886.04821 -26.14108 -21.13263 31.98671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.2796453 -12.1849818 4.8747059 -1.0709696 -0.8574763 2.2744611
in kB 10.1158653 -9.2819976 3.7133423 -0.8158188 -0.6531887 1.7325871
external PRESSURE = 1.5157367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.176E+02 0.608E+03 -.753E+02 -.234E+02 -.633E+03 0.100E+03 0.580E+01 0.251E+02 -.250E+02 0.825E-02 0.405E-02 -.156E-01
0.382E+02 -.418E+03 0.287E+02 -.371E+02 0.416E+03 -.279E+02 -.111E+01 0.110E+01 -.782E+00 0.395E-03 -.277E-02 0.153E-02
-.430E+00 -.262E+03 0.138E+02 0.580E+00 0.262E+03 -.139E+02 -.150E+00 0.225E+00 0.966E-01 0.234E-03 -.768E-03 0.218E-03
0.524E+02 -.659E+02 0.121E+02 -.578E+02 0.662E+02 -.129E+02 0.540E+01 -.291E+00 0.856E+00 -.681E-04 -.149E-03 -.855E-05
0.462E+02 -.913E+02 0.396E+02 -.504E+02 0.899E+02 -.427E+02 0.424E+01 0.138E+01 0.308E+01 -.164E-03 -.689E-03 0.558E-04
-.217E+02 -.866E+02 0.114E+02 0.240E+02 0.915E+02 -.124E+02 -.225E+01 -.489E+01 0.955E+00 0.919E-04 -.235E-04 0.140E-04
0.914E+01 -.152E+03 0.216E+01 -.904E+01 0.157E+03 -.201E+01 -.997E-01 -.544E+01 -.158E+00 0.327E-04 -.333E-03 0.384E-03
-.222E+02 -.485E+02 0.390E+02 0.244E+02 0.447E+02 -.424E+02 -.221E+01 0.374E+01 0.342E+01 0.122E-03 -.329E-03 -.113E-03
-.101E+02 -.608E+02 -.488E+02 0.112E+02 0.594E+02 0.539E+02 -.102E+01 0.148E+01 -.519E+01 0.961E-04 -.240E-03 0.283E-03
-.300E+02 -.581E+02 -.466E+02 0.351E+02 0.586E+02 0.525E+02 -.510E+01 -.500E+00 -.594E+01 -.125E-03 -.685E-03 0.143E-03
-.301E+02 -.856E+02 0.507E+02 0.346E+02 0.865E+02 -.569E+02 -.451E+01 -.935E+00 0.619E+01 -.607E-04 -.614E-03 -.259E-03
0.314E+02 -.877E+02 -.546E+02 -.354E+02 0.882E+02 0.613E+02 0.397E+01 -.441E+00 -.675E+01 0.128E-03 -.583E-03 -.345E-03
0.177E+01 -.152E+03 -.256E+02 -.337E+01 0.159E+03 0.290E+02 0.160E+01 -.700E+01 -.337E+01 0.820E-04 -.670E-03 -.224E-03
-.497E+02 -.744E+02 -.283E+02 0.556E+02 0.748E+02 0.327E+02 -.596E+01 -.427E+00 -.443E+01 0.223E-03 -.530E-03 0.389E-04
0.674E+01 -.881E+00 -.700E+02 -.740E+01 0.114E+01 0.767E+02 0.666E+00 -.277E+00 -.669E+01 0.726E-04 0.454E-03 0.285E-03
0.660E+01 0.175E+03 0.366E+02 -.738E+01 -.183E+03 -.404E+02 0.800E+00 0.735E+01 0.367E+01 -.916E-04 0.133E-03 0.395E-03
-.206E+02 0.948E+02 0.583E+02 0.244E+02 -.948E+02 -.645E+02 -.385E+01 -.683E-01 0.643E+01 -.106E-04 -.354E-03 -.728E-03
0.332E+02 0.156E+03 -.535E+02 -.369E+02 -.162E+03 0.580E+02 0.372E+01 0.570E+01 -.458E+01 -.325E-03 -.586E-03 -.235E-04
0.628E+02 0.131E+03 -.299E+02 -.695E+02 -.134E+03 0.328E+02 0.681E+01 0.338E+01 -.278E+01 -.767E-04 -.111E-02 0.248E-03
0.298E+02 0.165E+03 -.313E+02 -.335E+02 -.171E+03 0.352E+02 0.372E+01 0.616E+01 -.394E+01 0.759E-03 -.102E-02 -.285E-03
-.109E+02 0.178E+03 0.314E+02 0.121E+02 -.187E+03 -.346E+02 -.104E+01 0.789E+01 0.300E+01 0.372E-03 -.273E-04 0.288E-03
-.165E+02 0.105E+03 0.569E+02 0.194E+02 -.106E+03 -.640E+02 -.275E+01 0.848E+00 0.723E+01 0.371E-03 -.207E-03 -.234E-03
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.723E+03 0.145E+03 -.216E+01 -.621E+00 -.187E+01 -.300E-02 -.481E-02 -.115E-02
-.717E+00 -.752E+03 0.173E+03 0.332E+00 0.753E+03 -.176E+03 0.386E+00 -.120E+01 0.269E+01 0.887E-03 -.587E-02 -.254E-03
0.122E+03 -.763E+03 -.113E+03 -.124E+03 0.765E+03 0.115E+03 0.237E+01 -.117E+01 -.120E+01 0.348E-02 -.640E-02 0.741E-03
-.129E+03 -.724E+03 -.422E+02 0.132E+03 0.725E+03 0.435E+02 -.241E+01 -.106E+01 -.134E+01 -.167E-02 -.512E-02 -.623E-04
-----------------------------------------------------------------------------------------------
-.152E+02 -.764E+01 -.221E+02 -.227E-12 0.455E-12 0.128E-12 0.152E+02 0.768E+01 0.221E+02 0.310E-01 0.226E-01 -.561E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11763 11.79281 0.67856 -0.015501 -0.007946 0.001731
0.01917 13.69619 4.77670 0.088131 0.022712 -0.062994
1.91170 11.77123 2.16881 0.025413 0.007359 -0.020378
1.91565 13.79180 3.40993 -0.087083 -0.040145 0.058782
0.00000 6.00516 4.68704 -0.129460 -0.210431 1.029561
1.91578 6.00516 3.44091 -0.203482 -0.086493 -0.610923
0.00000 7.85188 0.68394 0.120354 -0.431113 -0.748353
1.91578 7.85188 2.02538 -0.256199 0.484025 -0.108318
0.00000 9.78944 4.73287 0.141065 -0.285497 0.049966
1.91578 9.78944 3.39507 0.136185 -0.289640 0.034946
0.03429 11.72565 6.04214 -0.032461 -0.022404 0.040340
0.02083 13.85196 10.19322 0.024504 0.100002 0.073267
1.92209 11.78551 7.47097 0.016195 0.012385 -0.007854
1.88007 13.79518 8.80600 -0.015201 -0.002872 -0.032530
1.91578 6.00516 8.85954 -0.722359 0.789277 -0.073260
0.00000 7.85188 6.10257 0.003289 0.345367 -0.279945
1.91578 7.85188 7.44401 0.189021 -0.020988 -0.295353
0.00000 9.78944 10.15150 0.470498 -0.328774 0.702266
1.91578 9.78944 8.81370 0.046073 0.048765 -0.320316
3.73993 11.71218 0.73201 -0.034236 0.001251 0.016450
3.87502 13.77726 4.67886 0.077816 0.066401 0.008750
5.79338 11.72095 2.05415 -0.000329 -0.015156 -0.018886
5.81085 13.65651 3.36784 -0.055294 0.067116 -0.018484
3.83155 6.00516 4.68704 0.055835 0.568350 1.031393
5.74733 6.00516 3.44091 0.107052 -0.019149 -0.601509
3.83155 7.85188 0.68394 -0.065954 0.342140 -0.148924
5.74733 7.85188 2.02538 0.176236 0.323585 -0.201378
3.83155 9.78944 4.73287 -0.166110 -0.433690 0.288518
5.74733 9.78944 3.39507 -0.140229 -0.047547 0.003130
3.77806 11.78783 5.98894 -0.034359 -0.010037 0.025409
3.72402 13.72784 10.24000 0.003538 0.110468 0.109384
5.71002 11.66787 7.25253 0.056344 0.013955 0.003470
5.71405 13.29795 9.02480 -0.022464 -0.080131 0.007204
3.83155 6.00516 10.10567 -0.225590 -0.495942 1.136594
5.74733 6.00516 8.85954 0.728999 0.393355 -0.131086
5.74733 7.85188 7.44401 -0.222750 -0.346335 -0.151793
3.83155 9.78944 10.15150 -0.349604 -0.282889 0.384993
5.74733 9.78944 8.81370 -0.147604 0.419681 -0.657136
2.08975 16.84801 7.93743 -0.011812 -0.041177 -0.032553
3.95310 16.86432 5.42353 -0.001421 -0.049274 -0.029899
1.86214 15.21450 7.84381 0.006986 0.028898 0.011723
4.02095 15.24306 5.52464 -0.010775 -0.042376 -0.027896
7.52283 15.01454 5.79572 -0.012093 0.011843 0.015280
1.73514 15.15968 2.49040 -0.004093 0.023370 -0.006655
0.07135 15.29979 0.16390 -0.033492 -0.077444 -0.004524
5.83009 15.01006 2.28061 0.008635 -0.029005 0.046829
3.70243 15.01172 0.49770 0.044716 -0.081868 -0.036830
5.82460 11.75486 9.81500 -0.032811 0.080232 -0.005946
-0.08529 4.63895 5.72542 -0.084105 -0.053846 0.042464
1.99187 4.53820 2.63638 0.144779 -0.079719 -0.389619
1.56049 4.52735 8.17002 0.121297 -0.175011 0.019226
3.93412 4.57980 5.55962 -0.139271 -0.101697 0.193456
5.63125 4.54581 2.60086 0.121090 -0.174867 -0.013088
3.62360 4.66129 0.31023 -0.100076 0.295332 0.217580
6.15462 4.47342 8.37602 -0.010379 -0.186748 -0.321245
2.40132 17.49518 6.21957 -0.007039 -0.002531 0.027184
3.97289 21.23519 5.06492 0.000650 0.006066 0.002099
2.88959 21.29294 4.89605 0.014063 0.003523 0.005227
1.54038 17.20169 5.59311 0.000911 -0.005662 -0.010747
4.42358 22.21764 4.87437 -0.009060 -0.008175 0.004906
2.43021 18.59510 6.25846 -0.001589 0.013178 -0.002851
4.41043 20.49379 4.38489 -0.007193 0.017212 0.009388
4.17228 20.93890 6.10291 -0.002592 0.009699 -0.014808
0.51235 15.05484 6.53022 0.007420 -0.000611 -0.000188
2.33100 15.25319 1.70555 0.013817 0.008188 -0.013056
7.22176 15.32876 1.00568 0.039263 0.001421 -0.046759
5.62817 15.86652 2.72017 -0.006404 -0.018001 -0.006467
4.50852 15.04410 1.08209 -0.051634 0.000286 -0.029526
5.72583 11.80633 10.81026 0.014778 -0.020874 -0.021465
7.48225 3.78594 5.27058 0.022880 -0.056864 -0.134776
2.51122 4.57288 1.78622 -0.013056 -0.087719 0.169805
1.12577 3.86439 8.73631 -0.025115 0.103666 -0.040010
3.09468 4.19032 5.88179 0.128890 0.157830 0.065681
5.18864 3.83109 3.09152 -0.027941 0.029601 -0.066922
3.74281 3.77694 10.78420 0.192899 -0.347284 -0.244720
6.50375 4.38853 7.45369 0.136198 0.168067 0.127839
3.64710 17.30760 9.17886 0.016890 0.006728 0.009084
4.01778 17.46854 3.42721 0.001633 -0.006348 0.007544
0.42578 17.75307 8.71584 -0.007247 0.008045 0.001771
5.60763 17.71942 6.25643 0.021127 0.014899 0.006729
-----------------------------------------------------------------------------------
total drift: -0.000219 0.067565 -0.010985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.5909897784 eV
energy without entropy= -425.5960976465 energy(sigma->0) = -425.59269240
d Force = 0.2039505E-02[ 0.268E-03, 0.381E-02] d Energy = 0.2150523E-02-0.111E-03
d Force =-0.1128519E+02[-0.113E+02,-0.113E+02] d Ewald =-0.1128520E+02 0.948E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.5786486E-03 (-0.5921543E+00)
number of electron 305.0000008 magnetization
augmentation part -2.5708120 magnetization
free energy = -0.425591567668E+03 energy without entropy= -0.425597587589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1702705E-01 (-0.1905803E-01)
number of electron 305.0000008 magnetization
augmentation part -2.5657052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
0.8432
free energy = -0.425608594722E+03 energy without entropy= -0.425614604992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7333544E-03 (-0.4819686E-03)
number of electron 305.0000008 magnetization
augmentation part -2.5681639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
1.1851 1.1851
free energy = -0.425607861368E+03 energy without entropy= -0.425613799924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2612037E-03 (-0.1650042E-03)
number of electron 305.0000008 magnetization
augmentation part -2.5680720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
1.9522 1.0103 0.8813
free energy = -0.425607600164E+03 energy without entropy= -0.425613575806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9142207E-04 (-0.8920279E-04)
number of electron 305.0000008 magnetization
augmentation part -2.5676609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
2.2698 0.9321 0.9352 0.9352
free energy = -0.425607691586E+03 energy without entropy= -0.425613525055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1008047E-04 (-0.3256863E-04)
number of electron 305.0000008 magnetization
augmentation part -2.5681923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.3645 1.0063 1.0063 0.7882 0.7882
free energy = -0.425607681506E+03 energy without entropy= -0.425613628858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1036096E-04 (-0.9777836E-05)
number of electron 305.0000008 magnetization
augmentation part -2.5682467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.4464 1.1382 1.1382 0.7122 0.8390 0.8390
free energy = -0.425607691867E+03 energy without entropy= -0.425613524727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2667162E-05 (-0.4733762E-06)
number of electron 305.0000008 magnetization
augmentation part -2.5682467 magnetization
free energy = -0.425607694534E+03 energy without entropy= -0.425613590406E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5282 2 -88.7113 3 -88.3165 4 -88.6428 5 -88.8806
6 -88.8669 7 -88.2742 8 -88.4150 9 -88.4721 10 -88.4005
11 -88.4009 12 -88.7065 13 -88.6600 14 -89.0973 15 -89.2513
16 -88.5121 17 -88.6302 18 -88.4649 19 -88.5865 20 -88.5549
21 -89.0070 22 -88.5913 23 -88.9982 24 -89.4966 25 -88.9194
26 -88.4397 27 -88.4631 28 -88.4254 29 -88.5185 30 -88.4608
31 -88.9018 32 -88.4514 33 -88.7130 34 -89.0087 35 -89.2425
36 -88.5467 37 -88.4811 38 -88.6058 39 -90.3871 40 -90.3768
41 -76.3620 42 -76.1218 43 -75.5475 44 -75.2987 45 -75.3897
46 -76.4649 47 -75.7879 48 -76.3150 49 -76.1800 50 -75.6194
51 -76.3332 52 -76.4724 53 -75.9103 54 -76.2211 55 -76.0976
56 -53.9531 57 -53.1682 58 -36.7266 59 -37.7500 60 -36.7290
61 -37.8016 62 -36.6500 63 -36.7010 64 -39.5149 65 -38.9319
66 -39.1957 67 -40.3005 68 -39.4043 69 -40.1924 70 -40.4638
71 -39.2268 72 -40.5827 73 -40.4437 74 -40.2096 75 -40.4915
76 -39.8394 77 -95.8925 78 -96.1082 79 -95.8096 80 -95.8325
E-fermi : 0.8317 XC(G=0): -5.7103 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8536 2.00000
2 -20.7360 2.00000
3 -20.7109 2.00000
4 -20.6439 2.00000
5 -20.5036 2.00000
6 -20.4755 2.00000
7 -20.3663 2.00000
8 -20.2949 2.00000
9 -20.2146 2.00000
10 -20.1365 2.00000
11 -20.0483 2.00000
12 -19.8233 2.00000
13 -19.8125 2.00000
14 -19.7280 2.00000
15 -19.5020 2.00000
16 -16.2687 2.00000
17 -16.1144 2.00000
18 -15.5910 2.00000
19 -15.5143 2.00000
20 -12.9666 2.00000
21 -12.0966 2.00000
22 -10.9464 2.00000
23 -10.5286 2.00000
24 -10.4605 2.00000
25 -10.1623 2.00000
26 -9.9857 2.00000
27 -9.8221 2.00000
28 -9.6612 2.00000
29 -9.5929 2.00000
30 -9.3458 2.00000
31 -9.2810 2.00000
32 -9.2222 2.00000
33 -9.1239 2.00000
34 -9.1214 2.00000
35 -9.0026 2.00000
36 -8.9535 2.00000
37 -8.8587 2.00000
38 -8.7679 2.00000
39 -8.7043 2.00000
40 -8.5074 2.00000
41 -8.3805 2.00000
42 -8.3051 2.00000
43 -8.2445 2.00000
44 -8.2208 2.00000
45 -8.0675 2.00000
46 -7.9359 2.00000
47 -7.5817 2.00000
48 -7.5206 2.00000
49 -7.4316 2.00000
50 -7.2739 2.00000
51 -7.1901 2.00000
52 -7.0993 2.00000
53 -7.0558 2.00000
54 -6.7966 2.00000
55 -6.6970 2.00000
56 -6.6092 2.00000
57 -6.4395 2.00000
58 -6.3835 2.00000
59 -6.3563 2.00000
60 -6.2689 2.00000
61 -6.1475 2.00000
62 -6.0469 2.00000
63 -5.9171 2.00000
64 -5.8511 2.00000
65 -5.7588 2.00000
66 -5.7266 2.00000
67 -5.6276 2.00000
68 -5.5732 2.00000
69 -5.4646 2.00000
70 -5.4226 2.00000
71 -5.2791 2.00000
72 -5.2022 2.00000
73 -5.0943 2.00000
74 -5.0849 2.00000
75 -5.0342 2.00000
76 -4.9379 2.00000
77 -4.8160 2.00000
78 -4.7003 2.00000
79 -4.5607 2.00000
80 -4.5446 2.00000
81 -4.5227 2.00000
82 -4.4979 2.00000
83 -4.4877 2.00000
84 -4.4567 2.00000
85 -4.4133 2.00000
86 -4.3313 2.00000
87 -4.3002 2.00000
88 -4.2577 2.00000
89 -4.1507 2.00000
90 -4.0881 2.00000
91 -4.0381 2.00000
92 -4.0143 2.00000
93 -3.9935 2.00000
94 -3.9231 2.00000
95 -3.8582 2.00000
96 -3.8068 2.00000
97 -3.7028 2.00000
98 -3.6497 2.00000
99 -3.6025 2.00000
100 -3.5488 2.00000
101 -3.5037 2.00000
102 -3.4101 2.00000
103 -3.3787 2.00000
104 -3.3576 2.00000
105 -3.3104 2.00000
106 -3.2958 2.00000
107 -3.2411 2.00000
108 -3.2211 2.00000
109 -3.1725 2.00000
110 -3.1157 2.00000
111 -3.0038 2.00000
112 -2.9693 2.00000
113 -2.8837 2.00000
114 -2.8170 2.00000
115 -2.7810 2.00000
116 -2.7531 2.00000
117 -2.6733 2.00000
118 -2.6502 2.00000
119 -2.5807 2.00000
120 -2.5385 2.00000
121 -2.5236 2.00000
122 -2.5116 2.00000
123 -2.4573 2.00000
124 -2.4504 2.00000
125 -2.2984 2.00000
126 -2.1538 2.00000
127 -2.1094 2.00000
128 -2.0033 2.00000
129 -1.7531 2.00000
130 -1.6656 2.00000
131 -1.5688 2.00000
132 -1.5276 2.00000
133 -1.4684 2.00000
134 -1.3095 2.00000
135 -1.2975 2.00000
136 -1.1784 2.00000
137 -1.1309 2.00000
138 -1.0602 2.00000
139 -0.9493 2.00000
140 -0.9034 2.00000
141 -0.8798 2.00000
142 -0.8157 2.00000
143 -0.7371 2.00000
144 -0.7057 2.00000
145 -0.5584 2.00000
146 -0.5102 2.00000
147 -0.3599 2.00000
148 -0.1663 2.00000
149 -0.1224 2.00000
150 0.0672 2.00000
151 0.4269 2.01477
152 0.6473 2.03014
153 0.9347 0.24380
154 1.1782 -0.03430
155 1.3275 -0.00254
156 1.6341 -0.00000
157 1.8328 -0.00000
158 1.9320 -0.00000
159 1.9912 -0.00000
160 2.0886 -0.00000
161 2.1394 -0.00000
162 2.2193 -0.00000
163 2.2662 -0.00000
164 2.2890 -0.00000
165 2.4456 -0.00000
166 2.5123 -0.00000
167 2.6187 -0.00000
168 2.7721 -0.00000
169 2.7775 -0.00000
170 2.8769 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25100.41204-30390.72513 25634.49195 147.25440 103.84231 -183.01898
Hartree 29191.69788-25810.69363 29179.48952 63.23503 20.48108 -64.81234
E(xc) -1157.31148 -1154.26292 -1154.35466 0.38652 0.34845 -0.52238
Local -58488.91140 52180.23217-58882.14821 -185.64019 -105.68624 216.69503
n-local 1434.65439 1434.36611 1421.72015 0.78703 2.17143 -2.36716
augment -203.67899 -212.93421 -209.32659 -1.22558 -0.80139 3.24412
Kinetic 4007.34915 3812.72394 3886.42321 -25.66359 -21.49970 32.65930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.5720718 -11.9331865 5.6558608 -0.8663749 -1.1440592 1.8775936
in kB 10.3386233 -9.0901907 4.3083926 -0.6599673 -0.8714953 1.4302704
external PRESSURE = 1.8522751 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.149E+02 -.811E+01 -.208E+02 0.853E-13 -.909E-12 0.199E-12 0.149E+02 0.816E+01 0.208E+02 0.266E-01 0.171E-01 -.156E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11696 11.79269 0.67790 -0.008928 0.004252 0.004989
0.02079 13.69605 4.77635 0.042799 0.030054 -0.058088
1.91152 11.77127 2.16833 0.017485 0.003854 -0.014944
1.91432 13.79120 3.41074 -0.044944 -0.023906 0.034987
0.00000 6.00516 4.68704 -0.135604 -0.144696 1.004914
1.91578 6.00516 3.44091 -0.194359 -0.113561 -0.632577
0.00000 7.85188 0.68394 0.119123 -0.431707 -0.747278
1.91578 7.85188 2.02538 -0.257975 0.486850 -0.103998
0.00000 9.78944 4.73287 0.140857 -0.285736 0.052190
1.91578 9.78944 3.39507 0.135877 -0.287341 0.032279
0.03404 11.72598 6.04181 -0.025336 -0.024420 0.041696
0.02106 13.85535 10.19470 0.006538 -0.036998 -0.005107
1.92220 11.78594 7.47066 0.009827 0.003336 -0.005813
1.87980 13.79421 8.80658 -0.009723 0.035904 -0.042608
1.91578 6.00516 8.85954 -0.742465 0.695783 -0.087846
0.00000 7.85188 6.10257 0.007527 0.349125 -0.282628
1.91578 7.85188 7.44401 0.185998 -0.023129 -0.300396
0.00000 9.78944 10.15150 0.468495 -0.328137 0.699829
1.91578 9.78944 8.81370 0.045883 0.050139 -0.319484
3.73953 11.71225 0.73214 -0.028522 0.003826 0.013583
3.87618 13.77754 4.67892 0.053745 0.055459 0.000333
5.79326 11.72062 2.05407 -0.005687 -0.008396 -0.015097
5.81049 13.65801 3.36657 -0.031554 0.013642 0.020588
3.83155 6.00516 4.68704 0.062370 0.595508 1.018100
5.74733 6.00516 3.44091 0.123473 0.024187 -0.587052
3.83155 7.85188 0.68394 -0.058925 0.349709 -0.154609
5.74733 7.85188 2.02538 0.173464 0.324633 -0.200157
3.83155 9.78944 4.73287 -0.167153 -0.436171 0.284488
5.74733 9.78944 3.39507 -0.139234 -0.048546 0.002779
3.77782 11.78768 5.98902 -0.017538 -0.006920 0.031067
3.72395 13.72943 10.24172 0.005649 0.052927 0.056885
5.71096 11.66806 7.25315 0.041246 0.014263 -0.004935
5.71373 13.29688 9.02591 -0.020320 -0.032711 0.002645
3.83155 6.00516 10.10567 -0.223348 -0.442310 1.104039
5.74733 6.00516 8.85954 0.763394 0.342132 -0.185338
5.74733 7.85188 7.44401 -0.224541 -0.334499 -0.139958
3.83155 9.78944 10.15150 -0.353034 -0.280694 0.387463
5.74733 9.78944 8.81370 -0.144012 0.416688 -0.665940
2.08914 16.84829 7.93860 0.012038 -0.051241 -0.086728
3.95443 16.86400 5.42286 -0.044783 -0.045503 0.002009
1.86249 15.21536 7.84330 0.002070 -0.017978 0.032649
4.02065 15.24291 5.52473 -0.002985 -0.043842 -0.025967
7.52248 15.01447 5.79561 0.001590 0.004670 0.019633
1.73536 15.15992 2.49057 -0.000818 0.013660 -0.009269
0.07088 15.29812 0.16388 0.002389 0.033469 0.009141
5.83014 15.00924 2.28154 0.007238 0.015734 0.012707
3.70318 15.01098 0.49745 0.004229 -0.028151 -0.018918
5.82208 11.75628 9.81483 -0.021978 0.034672 0.005563
-0.09012 4.64265 5.72513 -0.069695 -0.110412 0.036858
1.99882 4.54073 2.62963 0.069100 -0.049766 -0.254460
1.56496 4.52017 8.17584 0.246812 0.052833 -0.105962
3.93525 4.58831 5.57082 -0.018179 -0.044960 0.141010
5.64183 4.54610 2.60271 0.107535 -0.216482 -0.028936
3.62321 4.66600 0.31199 -0.044069 -0.062739 0.090637
6.16010 4.47884 8.35763 -0.209932 -0.103979 0.188521
2.40128 17.49506 6.21997 -0.005028 -0.001073 0.005338
3.97279 21.23580 5.06505 0.000086 0.004274 0.000944
2.88976 21.29338 4.89634 0.004475 0.004001 0.003864
1.54020 17.20137 5.59223 0.021354 0.000883 0.007051
4.42320 22.21803 4.87459 -0.004674 0.001419 0.002944
2.43035 18.59550 6.25799 -0.002570 -0.001503 -0.003222
4.41022 20.49471 4.38506 -0.003463 0.011046 0.003694
4.17227 20.93948 6.10267 -0.000847 0.006805 -0.004877
0.51267 15.05485 6.52995 0.000139 0.001765 -0.007534
2.33133 15.25344 1.70550 0.005804 0.003024 0.001940
7.22348 15.32993 1.00502 0.008132 0.005674 0.007805
5.62763 15.86620 2.71986 -0.006142 -0.017621 -0.005987
4.50761 15.04411 1.08186 -0.014193 0.002622 -0.002888
5.72607 11.80489 10.81013 0.012142 -0.014137 -0.008805
7.48843 3.79179 5.26371 0.019696 -0.065385 -0.108094
2.51129 4.58264 1.77892 0.049799 -0.098006 0.074307
1.12338 3.85956 8.73148 -0.126372 -0.029666 0.098923
3.09775 4.20360 5.89334 -0.003819 0.083818 0.128330
5.18801 3.83463 3.08757 -0.030235 0.020693 -0.074299
3.75823 3.77882 10.78075 0.139941 -0.051111 -0.096906
6.51008 4.39921 7.44687 0.295472 0.133970 -0.318849
3.64674 17.30744 9.17813 0.033310 0.013002 0.026689
4.01796 17.46797 3.42761 0.004225 -0.002167 -0.009975
0.42672 17.75241 8.71505 -0.042178 0.027238 0.021087
5.60766 17.71968 6.25597 0.033838 0.018058 0.011028
-----------------------------------------------------------------------------------
total drift: 0.005464 0.070981 -0.009085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6076945339 eV
energy without entropy= -425.6135904061 energy(sigma->0) = -425.60965982
d Force = 0.1647289E-01[ 0.901E-02, 0.239E-01] d Energy = 0.1670476E-01-0.232E-03
d Force =-0.1817339E+02[-0.182E+02,-0.182E+02] d Ewald =-0.1817328E+02-0.106E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016705 1 .order -0.016473 -0.023932 -0.009013
(g-gl).g = 0.557E-01 g.g = 0.575E-01 gl.gl = 0.715E-01
g(Force) = 0.575E-01 g(Stress)= 0.000E+00 ortho = 0.164E-02
gamma = 0.77928
trial = 0.40699
opt step = 0.62220 (harmonic = 0.65288) maximal distance =0.02358337
next E = -425.610112 (d E = -0.01912)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1796864E-02 (-0.1658162E+00)
number of electron 305.0000032 magnetization
augmentation part -2.5665320 magnetization
free energy = -0.425605895003E+03 energy without entropy= -0.425612190708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4780796E-02 (-0.5365792E-02)
number of electron 305.0000033 magnetization
augmentation part -2.5638419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
0.8423
free energy = -0.425610675799E+03 energy without entropy= -0.425617013263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2133241E-03 (-0.1417761E-03)
number of electron 305.0000033 magnetization
augmentation part -2.5650685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716 1.1716
free energy = -0.425610462475E+03 energy without entropy= -0.425616720092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7365958E-04 (-0.4604072E-04)
number of electron 305.0000033 magnetization
augmentation part -2.5647925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.9444 1.0063 0.8877
free energy = -0.425610388815E+03 energy without entropy= -0.425616698349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2661021E-04 (-0.2593007E-04)
number of electron 305.0000033 magnetization
augmentation part -2.5646050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
2.2458 0.9345 0.9074 0.9074
free energy = -0.425610415426E+03 energy without entropy= -0.425616624124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1484023E-05 (-0.8594035E-05)
number of electron 305.0000033 magnetization
augmentation part -2.5646050 magnetization
free energy = -0.425610413942E+03 energy without entropy= -0.425616703971E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.8689 7 -88.2742 8 -88.4157 9 -88.4717 10 -88.4003
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26 -88.4394 27 -88.4616 28 -88.4281 29 -88.5183 30 -88.4614
31 -88.9005 32 -88.4502 33 -88.7105 34 -89.0084 35 -89.2432
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46 -76.4713 47 -75.7964 48 -76.3159 49 -76.1846 50 -75.6183
51 -76.3261 52 -76.4757 53 -75.9134 54 -76.2272 55 -76.0923
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71 -39.2386 72 -40.6045 73 -40.4676 74 -40.2127 75 -40.4519
76 -39.8976 77 -95.8938 78 -96.1122 79 -95.8140 80 -95.8342
E-fermi : 0.8319 XC(G=0): -5.7095 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25109.52856-30401.48467 25645.73519 146.31876 104.56608 -185.27524
Hartree 29200.35665-25819.05713 29188.40976 63.06843 20.86908 -64.86694
E(xc) -1157.36468 -1154.33190 -1154.41356 0.38250 0.35167 -0.52677
Local -58506.36193 52198.90341-58901.97953 -184.64391 -106.79745 218.46719
n-local 1434.49245 1434.31254 1421.65722 0.74754 2.20478 -2.40749
augment -203.66689 -212.88736 -209.31503 -1.21276 -0.80702 3.26965
Kinetic 4007.39170 3813.39795 3886.62298 -25.41102 -21.69010 33.01479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.7363490 -11.7866774 6.0775005 -0.7504534 -1.3029476 1.6751932
in kB 10.4637627 -8.9785863 4.6295798 -0.5716632 -0.9925297 1.2760905
external PRESSURE = 2.0382521 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.346E+02 0.157E+03 -.531E+02 -.387E+02 -.163E+03 0.578E+02 0.393E+01 0.586E+01 -.460E+01 -.993E-04 0.619E-03 0.172E-03
0.635E+02 0.130E+03 -.301E+02 -.705E+02 -.134E+03 0.331E+02 0.696E+01 0.340E+01 -.285E+01 0.549E-04 0.131E-02 -.432E-03
0.313E+02 0.165E+03 -.307E+02 -.352E+02 -.171E+03 0.345E+02 0.386E+01 0.613E+01 -.387E+01 -.131E-03 0.655E-03 0.543E-04
-.128E+02 0.177E+03 0.312E+02 0.141E+02 -.184E+03 -.341E+02 -.120E+01 0.756E+01 0.293E+01 0.397E-03 0.967E-03 0.659E-03
-.177E+02 0.105E+03 0.581E+02 0.211E+02 -.105E+03 -.663E+02 -.299E+01 0.842E+00 0.767E+01 0.850E-04 0.858E-03 0.122E-03
-.118E+03 -.723E+03 -.144E+03 0.120E+03 0.723E+03 0.145E+03 -.214E+01 -.611E+00 -.183E+01 -.225E-02 0.209E-02 0.135E-02
-.650E+00 -.752E+03 0.174E+03 0.258E+00 0.754E+03 -.176E+03 0.397E+00 -.119E+01 0.266E+01 0.104E-02 0.963E-03 -.165E-02
0.123E+03 -.764E+03 -.114E+03 -.125E+03 0.765E+03 0.115E+03 0.231E+01 -.114E+01 -.116E+01 0.359E-02 0.156E-05 0.171E-02
-.129E+03 -.725E+03 -.423E+02 0.132E+03 0.726E+03 0.436E+02 -.239E+01 -.105E+01 -.133E+01 -.138E-03 0.281E-02 -.105E-02
-----------------------------------------------------------------------------------------------
-.148E+02 -.836E+01 -.201E+02 0.568E-13 -.171E-11 -.227E-12 0.147E+02 0.842E+01 0.202E+02 0.355E-01 0.217E-01 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11660 11.79263 0.67755 -0.004788 0.009160 0.007568
0.02164 13.69598 4.77616 0.018751 0.033470 -0.054286
1.91142 11.77128 2.16808 0.013383 0.001954 -0.012107
1.91361 13.79088 3.41117 -0.023176 -0.016248 0.023746
0.00000 6.00516 4.68704 -0.138842 -0.109647 0.991577
1.91578 6.00516 3.44091 -0.189285 -0.128983 -0.644650
0.00000 7.85188 0.68394 0.118503 -0.431959 -0.746655
1.91578 7.85188 2.02538 -0.258873 0.488179 -0.101865
0.00000 9.78944 4.73287 0.140755 -0.285904 0.053399
1.91578 9.78944 3.39507 0.135761 -0.286165 0.030889
0.03391 11.72615 6.04164 -0.021011 -0.023935 0.041110
0.02118 13.85714 10.19548 -0.002191 -0.112634 -0.048923
1.92226 11.78618 7.47049 0.006490 -0.001546 -0.004835
1.87965 13.79370 8.80689 -0.007027 0.057322 -0.047593
1.91578 6.00516 8.85954 -0.753167 0.645684 -0.095766
0.00000 7.85188 6.10257 0.009885 0.351084 -0.284162
1.91578 7.85188 7.44401 0.184352 -0.024150 -0.303173
0.00000 9.78944 10.15150 0.467500 -0.327859 0.698480
1.91578 9.78944 8.81370 0.045845 0.050835 -0.319129
3.73931 11.71228 0.73220 -0.025480 0.005098 0.012043
3.87679 13.77768 4.67896 0.041094 0.049592 -0.004193
5.79320 11.72045 2.05402 -0.008259 -0.003817 -0.013519
5.81030 13.65881 3.36590 -0.019226 -0.014588 0.041472
3.83155 6.00516 4.68704 0.065894 0.608706 1.011293
5.74733 6.00516 3.44091 0.131982 0.047095 -0.579690
3.83155 7.85188 0.68394 -0.055102 0.353740 -0.157667
5.74733 7.85188 2.02538 0.171932 0.325046 -0.199529
3.83155 9.78944 4.73287 -0.167647 -0.437440 0.282256
5.74733 9.78944 3.39507 -0.138675 -0.049138 0.002525
3.77769 11.78760 5.98907 -0.008670 -0.005413 0.033958
3.72391 13.73027 10.24262 0.006932 0.019674 0.027859
5.71145 11.66816 7.25348 0.032463 0.014191 -0.009610
5.71355 13.29631 9.02649 -0.019496 -0.007849 -0.001356
3.83155 6.00516 10.10567 -0.222259 -0.413945 1.086242
5.74733 6.00516 8.85954 0.782898 0.311673 -0.215565
5.74733 7.85188 7.44401 -0.225355 -0.328263 -0.133847
3.83155 9.78944 10.15150 -0.354847 -0.279618 0.388768
5.74733 9.78944 8.81370 -0.142041 0.414997 -0.670660
2.08882 16.84844 7.93921 0.025614 -0.057137 -0.115211
3.95514 16.86383 5.42250 -0.068785 -0.041620 0.019318
1.86268 15.21582 7.84303 -0.000553 -0.042552 0.044130
4.02049 15.24283 5.52478 0.001246 -0.045156 -0.025053
7.52230 15.01444 5.79555 0.008023 0.001407 0.021584
1.73548 15.16004 2.49066 0.000327 0.009150 -0.010730
0.07063 15.29725 0.16386 0.020985 0.093207 0.017029
5.83017 15.00881 2.28203 0.006801 0.039437 -0.006106
3.70358 15.01059 0.49732 -0.017073 0.000386 -0.009632
5.82075 11.75703 9.81474 -0.016763 0.011122 0.012548
-0.09267 4.64461 5.72497 -0.062315 -0.139945 0.037373
2.00249 4.54207 2.62605 0.030943 -0.033655 -0.185852
1.56732 4.51638 8.17892 0.312790 0.173666 -0.166577
3.93585 4.59282 5.57675 0.047401 -0.015251 0.112072
5.64743 4.54626 2.60369 0.100200 -0.241228 -0.036572
3.62300 4.66850 0.31293 -0.012205 -0.243314 0.031307
6.16300 4.48171 8.34790 -0.322058 -0.051980 0.465691
2.40127 17.49500 6.22018 -0.003605 -0.000289 -0.006374
3.97274 21.23613 5.06512 -0.000146 0.003232 0.000243
2.88985 21.29361 4.89650 -0.000496 0.004176 0.003089
1.54011 17.20120 5.59176 0.032124 0.004250 0.016343
4.42299 22.21824 4.87471 -0.002366 0.006290 0.001891
2.43043 18.59571 6.25774 -0.003056 -0.009418 -0.003418
4.41011 20.49520 4.38515 -0.001426 0.007637 0.000607
4.17227 20.93979 6.10255 0.000108 0.005198 0.000275
0.51284 15.05486 6.52980 -0.003361 0.002920 -0.011124
2.33151 15.25357 1.70547 0.001855 0.000211 0.009439
7.22439 15.33054 1.00467 -0.008238 0.008046 0.036664
5.62734 15.86603 2.71969 -0.006046 -0.017115 -0.005590
4.50712 15.04412 1.08173 0.005779 0.003805 0.011311
5.72620 11.80412 10.81005 0.010847 -0.010743 -0.002831
7.49171 3.79488 5.26007 0.017937 -0.070003 -0.093741
2.51133 4.58780 1.77505 0.081523 -0.103010 0.025192
1.12211 3.85700 8.72892 -0.180905 -0.098933 0.169274
3.09938 4.21062 5.89945 -0.075427 0.044146 0.161677
5.18768 3.83650 3.08548 -0.030057 0.018088 -0.079905
3.76639 3.77982 10.77893 0.108703 0.097959 -0.020699
6.51343 4.40486 7.44327 0.384875 0.116658 -0.563021
3.64655 17.30735 9.17774 0.041667 0.016034 0.035743
4.01805 17.46767 3.42783 0.005817 -0.000540 -0.019227
0.42721 17.75205 8.71463 -0.060243 0.036858 0.031562
5.60767 17.71982 6.25573 0.040552 0.019608 0.012892
-----------------------------------------------------------------------------------
total drift: 0.005360 0.080277 -0.003434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6104139415 eV
energy without entropy= -425.6167039709 energy(sigma->0) = -425.61251062
d Force = 0.2677831E-02[ 0.590E-03, 0.477E-02] d Energy = 0.2719408E-02-0.416E-04
d Force =-0.9600248E+01[-0.960E+01,-0.960E+01] d Ewald =-0.9600232E+01-0.161E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7994154E-02 (-0.3248194E+00)
number of electron 305.0000081 magnetization
augmentation part -2.5662156 magnetization
free energy = -0.425618409580E+03 energy without entropy= -0.425624837518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.8233263E-02 (-0.9101046E-02)
number of electron 305.0000081 magnetization
augmentation part -2.5650303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
0.8389
free energy = -0.425626642843E+03 energy without entropy= -0.425633094248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3686975E-03 (-0.1426374E-03)
number of electron 305.0000081 magnetization
augmentation part -2.5646219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
1.1033 1.6697
free energy = -0.425626274145E+03 energy without entropy= -0.425632713863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2152047E-04 (-0.1909815E-03)
number of electron 305.0000081 magnetization
augmentation part -2.5648334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
1.9075 0.9809 0.7394
free energy = -0.425626252625E+03 energy without entropy= -0.425632927514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4994996E-05 (-0.4411110E-04)
number of electron 305.0000081 magnetization
augmentation part -2.5653265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.3240 0.8804 0.9638 0.9638
free energy = -0.425626257620E+03 energy without entropy= -0.425632707524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6018836E-05 (-0.2455029E-04)
number of electron 305.0000081 magnetization
augmentation part -2.5650458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.3997 1.0055 1.0055 0.7371 0.7371
free energy = -0.425626263638E+03 energy without entropy= -0.425632881018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.6340568E-05 (-0.3720991E-05)
number of electron 305.0000081 magnetization
augmentation part -2.5650458 magnetization
free energy = -0.425626269979E+03 energy without entropy= -0.425632737860E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5303 2 -88.7129 3 -88.3181 4 -88.6466 5 -88.8848
6 -88.8775 7 -88.2754 8 -88.4186 9 -88.4734 10 -88.4014
11 -88.4023 12 -88.7070 13 -88.6627 14 -89.0980 15 -89.2549
16 -88.5134 17 -88.6309 18 -88.4653 19 -88.5880 20 -88.5537
21 -89.0100 22 -88.5920 23 -89.0001 24 -89.5034 25 -88.9191
26 -88.4404 27 -88.4622 28 -88.4329 29 -88.5197 30 -88.4638
31 -88.8994 32 -88.4502 33 -88.7082 34 -89.0078 35 -89.2421
36 -88.5442 37 -88.4822 38 -88.6045 39 -90.3836 40 -90.3828
41 -76.3612 42 -76.1339 43 -75.5469 44 -75.2993 45 -75.4136
46 -76.4787 47 -75.8106 48 -76.3188 49 -76.2072 50 -75.6063
51 -76.3212 52 -76.4772 53 -75.9092 54 -76.2275 55 -76.0797
56 -53.9531 57 -53.1649 58 -36.7280 59 -37.7432 60 -36.7302
61 -37.7949 62 -36.6525 63 -36.7028 64 -39.5137 65 -38.9370
66 -39.2381 67 -40.3214 68 -39.4417 69 -40.2035 70 -40.4764
71 -39.2686 72 -40.5479 73 -40.4833 74 -40.2285 75 -40.4254
76 -39.7973 77 -95.8925 78 -96.1173 79 -95.8138 80 -95.8342
E-fermi : 0.8299 XC(G=0): -5.7050 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8674 2.00000
2 -20.7606 2.00000
3 -20.7298 2.00000
4 -20.6244 2.00000
5 -20.4950 2.00000
6 -20.4896 2.00000
7 -20.3668 2.00000
8 -20.2776 2.00000
9 -20.2227 2.00000
10 -20.1521 2.00000
11 -20.0823 2.00000
12 -19.8246 2.00000
13 -19.8107 2.00000
14 -19.7645 2.00000
15 -19.5064 2.00000
16 -16.2746 2.00000
17 -16.1188 2.00000
18 -15.5949 2.00000
19 -15.5180 2.00000
20 -12.9604 2.00000
21 -12.0988 2.00000
22 -10.9479 2.00000
23 -10.5367 2.00000
24 -10.4621 2.00000
25 -10.1621 2.00000
26 -9.9884 2.00000
27 -9.8185 2.00000
28 -9.6620 2.00000
29 -9.5955 2.00000
30 -9.3544 2.00000
31 -9.2844 2.00000
32 -9.2247 2.00000
33 -9.1252 2.00000
34 -9.1201 2.00000
35 -9.0082 2.00000
36 -8.9621 2.00000
37 -8.8548 2.00000
38 -8.7698 2.00000
39 -8.7062 2.00000
40 -8.5126 2.00000
41 -8.3828 2.00000
42 -8.3161 2.00000
43 -8.2481 2.00000
44 -8.2356 2.00000
45 -8.0683 2.00000
46 -7.9376 2.00000
47 -7.5873 2.00000
48 -7.5260 2.00000
49 -7.4336 2.00000
50 -7.2829 2.00000
51 -7.1931 2.00000
52 -7.1039 2.00000
53 -7.0581 2.00000
54 -6.8033 2.00000
55 -6.6898 2.00000
56 -6.6121 2.00000
57 -6.4390 2.00000
58 -6.3926 2.00000
59 -6.3595 2.00000
60 -6.2703 2.00000
61 -6.1523 2.00000
62 -6.0486 2.00000
63 -5.9210 2.00000
64 -5.8650 2.00000
65 -5.7610 2.00000
66 -5.7274 2.00000
67 -5.6308 2.00000
68 -5.5749 2.00000
69 -5.4689 2.00000
70 -5.4294 2.00000
71 -5.2803 2.00000
72 -5.2008 2.00000
73 -5.0991 2.00000
74 -5.0883 2.00000
75 -5.0377 2.00000
76 -4.9426 2.00000
77 -4.8203 2.00000
78 -4.7005 2.00000
79 -4.5651 2.00000
80 -4.5498 2.00000
81 -4.5233 2.00000
82 -4.5019 2.00000
83 -4.4886 2.00000
84 -4.4620 2.00000
85 -4.4166 2.00000
86 -4.3355 2.00000
87 -4.3061 2.00000
88 -4.2571 2.00000
89 -4.1545 2.00000
90 -4.0863 2.00000
91 -4.0443 2.00000
92 -4.0165 2.00000
93 -4.0029 2.00000
94 -3.9311 2.00000
95 -3.8631 2.00000
96 -3.8124 2.00000
97 -3.7095 2.00000
98 -3.6591 2.00000
99 -3.6131 2.00000
100 -3.5566 2.00000
101 -3.5047 2.00000
102 -3.4156 2.00000
103 -3.3792 2.00000
104 -3.3614 2.00000
105 -3.3169 2.00000
106 -3.3016 2.00000
107 -3.2467 2.00000
108 -3.2251 2.00000
109 -3.1752 2.00000
110 -3.1108 2.00000
111 -3.0021 2.00000
112 -2.9724 2.00000
113 -2.8861 2.00000
114 -2.8206 2.00000
115 -2.7809 2.00000
116 -2.7571 2.00000
117 -2.6779 2.00000
118 -2.6537 2.00000
119 -2.5835 2.00000
120 -2.5390 2.00000
121 -2.5261 2.00000
122 -2.5141 2.00000
123 -2.4625 2.00000
124 -2.4540 2.00000
125 -2.3013 2.00000
126 -2.1545 2.00000
127 -2.1124 2.00000
128 -2.0035 2.00000
129 -1.7551 2.00000
130 -1.6687 2.00000
131 -1.5705 2.00000
132 -1.5280 2.00000
133 -1.4696 2.00000
134 -1.3099 2.00000
135 -1.2993 2.00000
136 -1.1800 2.00000
137 -1.1319 2.00000
138 -1.0607 2.00000
139 -0.9502 2.00000
140 -0.9068 2.00000
141 -0.8795 2.00000
142 -0.8169 2.00000
143 -0.7364 2.00000
144 -0.7071 2.00000
145 -0.5597 2.00000
146 -0.5124 2.00000
147 -0.3636 2.00000
148 -0.1676 2.00000
149 -0.1249 2.00000
150 0.0665 2.00000
151 0.4278 2.01545
152 0.6461 2.02922
153 0.9328 0.24432
154 1.1740 -0.03532
155 1.3253 -0.00257
156 1.6314 -0.00000
157 1.8332 -0.00000
158 1.9315 -0.00000
159 1.9911 -0.00000
160 2.0884 -0.00000
161 2.1380 -0.00000
162 2.2189 -0.00000
163 2.2636 -0.00000
164 2.2933 -0.00000
165 2.4434 -0.00000
166 2.5100 -0.00000
167 2.6164 -0.00000
168 2.7688 -0.00000
169 2.7773 -0.00000
170 2.8776 -0.00000
171 2.9610 -0.00000
172 3.0947 -0.00000
173 3.2116 -0.00000
174 3.3223 -0.00000
175 3.3619 -0.00000
176 3.4353 -0.00000
177 3.5522 -0.00000
178 3.6150 -0.00000
179 3.6885 -0.00000
180 3.7386 -0.00000
181 3.7847 -0.00000
182 3.8406 -0.00000
183 3.8781 -0.00000
184 3.9214 -0.00000
185 3.9967 -0.00000
186 4.0477 -0.00000
187 4.1395 -0.00000
188 4.2024 -0.00000
189 4.2221 -0.00000
190 4.2441 -0.00000
191 4.2769 -0.00000
192 4.3355 -0.00000
193 4.4403 -0.00000
194 4.5172 -0.00000
195 4.6111 -0.00000
196 4.7030 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8669 2.00000
2 -20.7560 2.00000
3 -20.7236 2.00000
4 -20.6254 2.00000
5 -20.5125 2.00000
6 -20.4771 2.00000
7 -20.3651 2.00000
8 -20.2775 2.00000
9 -20.2214 2.00000
10 -20.1556 2.00000
11 -20.0964 2.00000
12 -19.8248 2.00000
13 -19.8094 2.00000
14 -19.7515 2.00000
15 -19.5078 2.00000
16 -16.2556 2.00000
17 -16.1285 2.00000
18 -15.6346 2.00000
19 -15.4906 2.00000
20 -12.9609 2.00000
21 -12.0987 2.00000
22 -10.5289 2.00000
23 -10.5119 2.00000
24 -10.3828 2.00000
25 -10.1376 2.00000
26 -10.0779 2.00000
27 -9.8882 2.00000
28 -9.7925 2.00000
29 -9.6513 2.00000
30 -9.5618 2.00000
31 -9.4064 2.00000
32 -9.3114 2.00000
33 -9.2407 2.00000
34 -9.1363 2.00000
35 -9.1248 2.00000
36 -9.0648 2.00000
37 -8.9175 2.00000
38 -8.8327 2.00000
39 -8.7401 2.00000
40 -8.6564 2.00000
41 -8.4775 2.00000
42 -8.4046 2.00000
43 -8.2913 2.00000
44 -8.1761 2.00000
45 -7.9882 2.00000
46 -7.8711 2.00000
47 -7.7556 2.00000
48 -7.4813 2.00000
49 -7.3238 2.00000
50 -7.2299 2.00000
51 -7.1934 2.00000
52 -7.1468 2.00000
53 -6.9496 2.00000
54 -6.9038 2.00000
55 -6.6466 2.00000
56 -6.5604 2.00000
57 -6.3919 2.00000
58 -6.2725 2.00000
59 -6.2231 2.00000
60 -6.0085 2.00000
61 -5.9649 2.00000
62 -5.8898 2.00000
63 -5.8005 2.00000
64 -5.6743 2.00000
65 -5.5649 2.00000
66 -5.4801 2.00000
67 -5.4509 2.00000
68 -5.3909 2.00000
69 -5.2655 2.00000
70 -5.2622 2.00000
71 -5.1573 2.00000
72 -5.0630 2.00000
73 -4.9986 2.00000
74 -4.9420 2.00000
75 -4.8331 2.00000
76 -4.7399 2.00000
77 -4.6675 2.00000
78 -4.6201 2.00000
79 -4.5544 2.00000
80 -4.5324 2.00000
81 -4.5252 2.00000
82 -4.5057 2.00000
83 -4.4833 2.00000
84 -4.4515 2.00000
85 -4.3933 2.00000
86 -4.2372 2.00000
87 -4.2240 2.00000
88 -4.1990 2.00000
89 -4.1708 2.00000
90 -4.1368 2.00000
91 -4.0538 2.00000
92 -4.0371 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25117.92576-30414.06214 25656.69470 144.18740 106.30811 -189.69625
Hartree 29206.48649-25826.96757 29196.00763 62.53639 21.84154 -65.52328
E(xc) -1157.35143 -1154.34430 -1154.40648 0.37716 0.35446 -0.53706
Local -58520.14398 52218.61442-58920.56367 -182.25857 -109.39111 222.79774
n-local 1434.42361 1434.28794 1421.77584 0.69432 2.22619 -2.59533
augment -203.70491 -212.84136 -209.31824 -1.18815 -0.82058 3.31460
Kinetic 4006.75189 3814.18713 3886.40019 -25.04570 -21.87226 33.83413
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.7479244 -11.7653876 5.9504560 -0.6971554 -1.3536323 1.5945479
in kB 10.4725803 -8.9623687 4.5328027 -0.5310632 -1.0311391 1.2146583
external PRESSURE = 2.0143381 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.638E+02 0.130E+03 -.301E+02 -.709E+02 -.133E+03 0.332E+02 0.701E+01 0.338E+01 -.288E+01 -.584E-03 0.140E-02 0.943E-03
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-.646E+00 -.753E+03 0.174E+03 0.254E+00 0.754E+03 -.176E+03 0.396E+00 -.120E+01 0.265E+01 0.601E-03 -.284E-02 -.174E-02
0.123E+03 -.764E+03 -.114E+03 -.125E+03 0.765E+03 0.115E+03 0.231E+01 -.114E+01 -.116E+01 -.599E-03 -.168E-02 0.730E-03
-.129E+03 -.725E+03 -.422E+02 0.131E+03 0.726E+03 0.436E+02 -.240E+01 -.107E+01 -.134E+01 0.247E-02 -.117E-03 -.102E-02
-----------------------------------------------------------------------------------------------
-.145E+02 -.900E+01 -.196E+02 -.568E-13 0.114E-12 -.206E-12 0.145E+02 0.899E+01 0.196E+02 0.385E-01 0.829E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11602 11.79266 0.67714 0.003119 0.011532 0.011752
0.02314 13.69631 4.77520 -0.025652 0.034025 -0.027309
1.91146 11.77133 2.16755 0.001792 -0.000672 -0.004294
1.91228 13.79021 3.41211 0.021532 0.007331 -0.009145
0.00000 6.00516 4.68704 -0.147405 -0.074329 0.983129
1.91578 6.00516 3.44091 -0.172259 -0.189230 -0.685536
0.00000 7.85188 0.68394 0.117194 -0.432398 -0.745873
1.91578 7.85188 2.02538 -0.260986 0.492531 -0.096870
0.00000 9.78944 4.73287 0.140264 -0.285913 0.054538
1.91578 9.78944 3.39507 0.134159 -0.284814 0.027968
0.03345 11.72610 6.04192 -0.006131 -0.019675 0.029611
0.02133 13.85832 10.19600 -0.010868 -0.143414 -0.071432
1.92242 11.78650 7.47019 -0.000639 -0.005988 0.000847
1.87935 13.79368 8.80673 0.003909 0.057630 -0.033020
1.91578 6.00516 8.85954 -0.751496 0.622607 -0.087002
0.00000 7.85188 6.10257 0.014287 0.352870 -0.285008
1.91578 7.85188 7.44401 0.183603 -0.023234 -0.303886
0.00000 9.78944 10.15150 0.465639 -0.326349 0.697394
1.91578 9.78944 8.81370 0.045449 0.052565 -0.319489
3.73867 11.71239 0.73245 -0.014471 0.006911 0.005459
3.87822 13.77853 4.67895 0.007929 0.011369 -0.014327
5.79300 11.72015 2.05378 -0.013296 0.003724 -0.007977
5.80978 13.65979 3.36545 0.003959 -0.042289 0.052782
3.83155 6.00516 4.68704 0.072739 0.608746 1.011960
5.74733 6.00516 3.44091 0.137529 0.021949 -0.599966
3.83155 7.85188 0.68394 -0.050617 0.355209 -0.159355
5.74733 7.85188 2.02538 0.169566 0.325307 -0.199261
3.83155 9.78944 4.73287 -0.168692 -0.438181 0.278921
5.74733 9.78944 3.39507 -0.136568 -0.051214 0.002246
3.77739 11.78742 5.98956 0.008800 0.000335 0.031095
3.72394 13.73175 10.24431 0.000518 -0.029745 -0.027352
5.71259 11.66849 7.25384 0.010864 0.013151 -0.008963
5.71305 13.29538 9.02733 -0.015698 0.034559 -0.007764
3.83155 6.00516 10.10567 -0.226440 -0.404472 1.096272
5.74733 6.00516 8.85954 0.786258 0.318573 -0.231997
5.74733 7.85188 7.44401 -0.227131 -0.320092 -0.125987
3.83155 9.78944 10.15150 -0.358128 -0.277656 0.390888
5.74733 9.78944 8.81370 -0.137372 0.413840 -0.676533
2.08867 16.84792 7.93864 0.030808 -0.037016 -0.096003
3.95529 16.86304 5.42223 -0.065497 -0.019246 0.031505
1.86295 15.21594 7.84319 -0.003231 -0.054232 0.038924
4.02027 15.24213 5.52453 0.006313 -0.020184 -0.010012
7.52213 15.01440 5.79574 0.009999 -0.008124 0.007973
1.73566 15.16035 2.49066 -0.000653 -0.009739 0.002956
0.07053 15.29715 0.16406 0.039910 0.120415 0.004953
5.83030 15.00868 2.28268 0.007805 0.038427 -0.034106
3.70395 15.01003 0.49700 -0.033130 0.047909 0.019855
5.81858 11.75828 9.81477 -0.010292 -0.031191 0.014937
-0.09721 4.64569 5.72522 -0.054474 -0.170598 0.029981
2.00829 4.54360 2.61843 -0.078972 0.013196 0.024823
1.57480 4.51303 8.18131 0.210560 0.033062 -0.063616
3.93733 4.59924 5.58689 0.094056 0.024883 0.072641
5.65693 4.54340 2.60465 0.134048 -0.150256 -0.057853
3.62254 4.66904 0.31470 0.026040 -0.316597 -0.050595
6.16314 4.48525 8.33958 -0.205716 -0.097694 0.205543
2.40119 17.49490 6.22040 0.003739 0.001755 -0.025241
3.97266 21.23664 5.06522 -0.001121 0.003453 0.000165
2.88998 21.29400 4.89676 -0.008051 0.004689 0.001859
1.54038 17.20100 5.59129 0.033935 0.005516 0.019793
4.42267 22.21862 4.87491 0.000844 0.013243 0.000444
2.43050 18.59590 6.25733 -0.002354 -0.018699 -0.002065
4.40993 20.49601 4.38529 0.002208 0.001756 -0.004751
4.17226 20.94031 6.10236 0.001749 0.002873 0.008218
0.51305 15.05490 6.52944 -0.000664 0.003459 -0.006276
2.33179 15.25377 1.70555 -0.000879 -0.003324 0.014537
7.22561 15.33156 1.00462 -0.024528 0.008924 0.064839
5.62683 15.86557 2.71937 -0.010341 0.006169 0.005598
4.50649 15.04418 1.08169 0.023895 0.006625 0.024518
5.72652 11.80286 10.80991 0.007316 -0.004347 0.013124
7.49674 3.79853 5.25353 0.013237 -0.074084 -0.069011
2.51243 4.59407 1.76970 0.170770 -0.101953 -0.122730
1.11793 3.85198 8.72734 -0.082348 0.060012 0.052285
3.10080 4.22150 5.91050 -0.131028 0.009090 0.192894
5.18681 3.83948 3.08139 -0.073902 -0.051642 -0.044684
3.77977 3.78254 10.77598 0.082709 0.169276 0.033963
6.52327 4.41465 7.43076 0.272220 0.141933 -0.291340
3.64681 17.30743 9.17763 0.033882 0.013488 0.029610
4.01827 17.46723 3.42789 0.005372 -0.001013 -0.021340
0.42716 17.75201 8.71442 -0.057179 0.034594 0.030554
5.60821 17.72027 6.25554 0.027685 0.010095 0.006622
-----------------------------------------------------------------------------------
total drift: 0.007383 0.079552 -0.001444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6262699790 eV
energy without entropy= -425.6327378601 energy(sigma->0) = -425.62842594
d Force = 0.1580463E-01[ 0.124E-01, 0.192E-01] d Energy = 0.1585604E-01-0.514E-04
d Force =-0.6779348E+01[-0.676E+01,-0.680E+01] d Ewald =-0.6779228E+01-0.120E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015856 1 .order -0.015805 -0.019203 -0.012406
(g-gl).g = 0.685E-01 g.g = 0.690E-01 gl.gl = 0.575E-01
g(Force) = 0.690E-01 g(Stress)= 0.000E+00 ortho = 0.274E-02
gamma = 1.19042
trial = 0.26558
opt step = 0.69859 (harmonic = 0.75028) maximal distance =0.03518432
next E = -425.636607 (d E = -0.02619)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.9563902E-02 (-0.8636565E+00)
number of electron 305.0000155 magnetization
augmentation part -2.5669523 magnetization
free energy = -0.425616699736E+03 energy without entropy= -0.425623549724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2192431E-01 (-0.2424899E-01)
number of electron 305.0000155 magnetization
augmentation part -2.5652486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
0.8334
free energy = -0.425638624046E+03 energy without entropy= -0.425645361098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.9813993E-03 (-0.3894393E-03)
number of electron 305.0000155 magnetization
augmentation part -2.5645468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
1.1178 1.6201
free energy = -0.425637642647E+03 energy without entropy= -0.425644483427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9754296E-04 (-0.4840169E-03)
number of electron 305.0000155 magnetization
augmentation part -2.5656376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
1.9052 0.9681 0.7817
free energy = -0.425637545104E+03 energy without entropy= -0.425644655891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2659695E-04 (-0.1132306E-03)
number of electron 305.0000155 magnetization
augmentation part -2.5663244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
2.3402 0.8909 0.9856 0.9856
free energy = -0.425637571701E+03 energy without entropy= -0.425644409002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1788552E-04 (-0.6608402E-04)
number of electron 305.0000155 magnetization
augmentation part -2.5656666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
2.3888 1.0066 1.0066 0.7782 0.7782
free energy = -0.425637589587E+03 energy without entropy= -0.425644648503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1466414E-04 (-0.9802563E-05)
number of electron 305.0000155 magnetization
augmentation part -2.5655932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.4258 1.1625 1.1625 0.9191 0.9191 0.6638
free energy = -0.425637604251E+03 energy without entropy= -0.425644452477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1250280E-04 (-0.1689754E-05)
number of electron 305.0000155 magnetization
augmentation part -2.5655554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.5499 1.3663 1.3663 0.9792 0.9792 0.8945 0.6214
free energy = -0.425637616754E+03 energy without entropy= -0.425644539219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1881003E-04 (-0.2381623E-05)
number of electron 305.0000155 magnetization
augmentation part -2.5656172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.5159 1.4063 1.4063 0.9211 0.9211 0.9004 0.6190 0.6190
free energy = -0.425637635564E+03 energy without entropy= -0.425644532362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5978822E-05 (-0.4683934E-06)
number of electron 305.0000155 magnetization
augmentation part -2.5656172 magnetization
free energy = -0.425637641542E+03 energy without entropy= -0.425644548183E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.031 26.556 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.556 37.060 0.000 -0.002 -0.003 0.000 -0.003 -0.006
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-0.004 -0.006 -0.000 0.001 7.962 -0.000 0.001 14.855
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25131.74849-30434.82532 25674.61287 140.71271 109.10198 -196.84920
Hartree 29216.87545-25840.32293 29208.79480 61.67887 23.43625 -66.65278
E(xc) -1157.32125 -1154.35731 -1154.38735 0.36820 0.35931 -0.55319
Local -58543.11165 52251.40708-58951.31466 -178.38755 -113.59366 229.90678
n-local 1434.32757 1434.26864 1422.00232 0.60106 2.25703 -2.90055
augment -203.77625 -212.76782 -209.33049 -1.14756 -0.84119 3.38655
Kinetic 4005.62300 3815.48476 3886.00504 -24.44240 -22.17680 35.15440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.7258411 -11.7524004 5.7430144 -0.6166719 -1.4570813 1.4920203
in kB 10.4557582 -8.9524756 4.3747825 -0.4697543 -1.1099421 1.1365572
external PRESSURE = 1.9593551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11507 11.79270 0.67647 0.016050 0.015643 0.018308
0.02557 13.69683 4.77362 -0.095797 0.033142 0.014756
1.91151 11.77142 2.16670 -0.014619 -0.004514 0.009755
1.91011 13.78910 3.41363 0.087472 0.045248 -0.059277
0.00000 6.00516 4.68704 -0.162191 -0.015090 0.968187
1.91578 6.00516 3.44091 -0.145200 -0.289129 -0.754218
0.00000 7.85188 0.68394 0.114952 -0.433311 -0.744923
1.91578 7.85188 2.02538 -0.264589 0.499684 -0.089442
0.00000 9.78944 4.73287 0.139306 -0.285849 0.056403
1.91578 9.78944 3.39507 0.132289 -0.281968 0.023462
0.03269 11.72602 6.04237 0.018086 -0.009038 0.009369
0.02157 13.86026 10.19685 -0.028166 -0.206838 -0.113974
1.92270 11.78702 7.46969 -0.011118 -0.013015 0.008272
1.87886 13.79365 8.80647 0.021536 0.058222 -0.009423
1.91578 6.00516 8.85954 -0.749220 0.583744 -0.074334
0.00000 7.85188 6.10257 0.021329 0.356094 -0.286482
1.91578 7.85188 7.44401 0.182195 -0.021694 -0.305293
0.00000 9.78944 10.15150 0.462558 -0.323755 0.695638
1.91578 9.78944 8.81370 0.044740 0.055483 -0.320091
3.73763 11.71258 0.73286 0.003448 0.010049 -0.005504
3.88055 13.77991 4.67895 -0.045433 -0.050001 -0.033129
5.79268 11.71965 2.05340 -0.021234 0.017435 0.002490
5.80892 13.66139 3.36471 0.041882 -0.090883 0.070656
3.83155 6.00516 4.68704 0.084175 0.601998 1.016255
5.74733 6.00516 3.44091 0.149337 -0.019515 -0.633818
3.83155 7.85188 0.68394 -0.043381 0.357730 -0.162337
5.74733 7.85188 2.02538 0.165519 0.325851 -0.198889
3.83155 9.78944 4.73287 -0.170331 -0.439614 0.273906
5.74733 9.78944 3.39507 -0.134058 -0.053958 0.001744
3.77690 11.78712 5.99038 0.037219 0.009409 0.025504
3.72400 13.73417 10.24706 -0.009192 -0.119527 -0.123260
5.71446 11.66902 7.25443 -0.020640 0.010934 -0.008424
5.71223 13.29385 9.02870 -0.011165 0.102041 -0.016166
3.83155 6.00516 10.10567 -0.234035 -0.389671 1.112862
5.74733 6.00516 8.85954 0.793341 0.324248 -0.261029
5.74733 7.85188 7.44401 -0.230061 -0.306615 -0.113405
3.83155 9.78944 10.15150 -0.363663 -0.274481 0.394368
5.74733 9.78944 8.81370 -0.129748 0.411734 -0.686257
2.08843 16.84708 7.93771 0.039000 -0.003662 -0.064372
3.95554 16.86177 5.42178 -0.058857 0.015498 0.054744
1.86339 15.21614 7.84346 -0.007678 -0.074092 0.030347
4.01991 15.24100 5.52413 0.014257 0.019618 0.015545
7.52186 15.01434 5.79605 0.012100 -0.022305 -0.014286
1.73596 15.16084 2.49066 -0.003151 -0.039110 0.025166
0.07038 15.29699 0.16438 0.071131 0.165741 -0.015000
5.83052 15.00847 2.28373 0.009861 0.037359 -0.080297
3.70455 15.00910 0.49648 -0.060507 0.127446 0.068768
5.81504 11.76031 9.81482 -0.000532 -0.100383 0.019720
-0.10463 4.64746 5.72563 -0.041314 -0.227957 0.017113
2.01774 4.54609 2.60599 -0.256600 0.092100 0.369620
1.58700 4.50757 8.18521 0.035836 -0.190509 0.104887
3.93975 4.60971 5.60342 0.168454 0.095486 0.007110
5.67243 4.53873 2.60623 0.188342 -0.014899 -0.081254
3.62180 4.66993 0.31759 0.096460 -0.443269 -0.184561
6.16336 4.49103 8.32602 -0.014711 -0.144376 -0.197616
2.40108 17.49474 6.22077 0.015416 0.005253 -0.056267
3.97254 21.23749 5.06539 -0.002875 0.004325 0.000594
2.89018 21.29464 4.89719 -0.020245 0.005595 -0.000171
1.54083 17.20067 5.59052 0.036859 0.007713 0.025471
4.42213 22.21925 4.87523 0.005785 0.024233 -0.001887
2.43061 18.59621 6.25666 -0.001407 -0.033894 0.000107
4.40963 20.49733 4.38552 0.008044 -0.007621 -0.013524
4.17226 20.94115 6.10206 0.004273 -0.000777 0.020945
0.51340 15.05498 6.52886 0.003926 0.004398 0.001976
2.33225 15.25408 1.70569 -0.005477 -0.009013 0.022678
7.22762 15.33320 1.00455 -0.051475 0.010719 0.111603
5.62601 15.86481 2.71886 -0.017569 0.044433 0.023696
4.50545 15.04429 1.08163 0.054335 0.011420 0.046736
5.72705 11.80080 10.80968 0.001775 0.005831 0.037531
7.50495 3.80447 5.24287 0.004984 -0.075004 -0.023549
2.51423 4.60428 1.76098 0.314080 -0.097118 -0.364388
1.11113 3.84380 8.72475 0.086120 0.316324 -0.132731
3.10311 4.23923 5.92851 -0.222373 -0.046624 0.243239
5.18538 3.84435 3.07472 -0.142669 -0.153836 0.003373
3.80158 3.78697 10.77118 0.032950 0.294559 0.128943
6.53932 4.43062 7.41036 0.087834 0.171591 0.127519
3.64722 17.30755 9.17745 0.021857 0.009833 0.019696
4.01861 17.46650 3.42800 0.004498 -0.002382 -0.024900
0.42709 17.75194 8.71408 -0.052665 0.031423 0.028640
5.60910 17.72101 6.25523 0.010337 -0.004287 -0.003225
-----------------------------------------------------------------------------------
total drift: 0.017861 0.076774 0.006289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6376415424 eV
energy without entropy= -425.6445481831 energy(sigma->0) = -425.63994376
d Force = 0.1120679E-01[ 0.219E-02, 0.202E-01] d Energy = 0.1137156E-01-0.165E-03
d Force =-0.1097828E+02[-0.109E+02,-0.110E+02] d Ewald =-0.1097773E+02-0.550E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7040937E-02 (-0.4031723E+00)
number of electron 305.0000166 magnetization
augmentation part -2.5683414 magnetization
free energy = -0.425644676500E+03 energy without entropy= -0.425652942799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1024569E-01 (-0.1133862E-01)
number of electron 305.0000166 magnetization
augmentation part -2.5697313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
0.8258
free energy = -0.425654922192E+03 energy without entropy= -0.425662421737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5227837E-03 (-0.1667956E-03)
number of electron 305.0000166 magnetization
augmentation part -2.5685429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
1.1104 1.6872
free energy = -0.425654399408E+03 energy without entropy= -0.425661974571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7236249E-04 (-0.2496602E-03)
number of electron 305.0000166 magnetization
augmentation part -2.5688137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
1.8935 1.0159 0.7073
free energy = -0.425654327046E+03 energy without entropy= -0.425662084635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1690630E-04 (-0.6033787E-04)
number of electron 305.0000166 magnetization
augmentation part -2.5696949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
2.3244 0.9086 0.9958 0.9958
free energy = -0.425654343952E+03 energy without entropy= -0.425662014416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2524728E-05 (-0.3654796E-04)
number of electron 305.0000166 magnetization
augmentation part -2.5691116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
2.3164 0.9333 0.9333 0.9717 0.9717
free energy = -0.425654346477E+03 energy without entropy= -0.425661999169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1175799E-04 (-0.4890298E-05)
number of electron 305.0000166 magnetization
augmentation part -2.5691107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
2.4234 0.9371 0.9371 1.1798 1.1798 0.7642
free energy = -0.425654358235E+03 energy without entropy= -0.425661977330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1087287E-04 (-0.8884461E-06)
number of electron 305.0000166 magnetization
augmentation part -2.5692139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
2.5118 1.3762 1.3762 0.9777 0.9777 0.9338 0.7860
free energy = -0.425654369107E+03 energy without entropy= -0.425662028230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1317060E-04 (-0.7361978E-06)
number of electron 305.0000166 magnetization
augmentation part -2.5692229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.5130 1.4578 1.4578 0.9336 0.9336 0.8869 0.8407 0.8407
free energy = -0.425654382278E+03 energy without entropy= -0.425662015307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7814007E-05 (-0.3254893E-06)
number of electron 305.0000166 magnetization
augmentation part -2.5692229 magnetization
free energy = -0.425654390092E+03 energy without entropy= -0.425662048183E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5433 2 -88.7256 3 -88.3294 4 -88.6596 5 -88.9048
6 -88.8993 7 -88.2848 8 -88.4315 9 -88.4848 10 -88.4116
11 -88.4134 12 -88.7164 13 -88.6739 14 -89.1077 15 -89.2661
16 -88.5252 17 -88.6397 18 -88.4741 19 -88.5979 20 -88.5626
21 -89.0241 22 -88.6031 23 -89.0120 24 -89.5186 25 -88.9274
26 -88.4507 27 -88.4693 28 -88.4539 29 -88.5303 30 -88.4768
31 -88.9059 32 -88.4578 33 -88.7132 34 -89.0188 35 -89.2458
36 -88.5491 37 -88.4933 38 -88.6112 39 -90.3960 40 -90.4029
41 -76.3820 42 -76.1640 43 -75.5592 44 -75.3041 45 -75.4205
46 -76.4943 47 -75.8354 48 -76.3328 49 -76.2524 50 -75.5882
51 -76.3079 52 -76.4797 53 -75.8951 54 -76.2319 55 -76.0413
56 -53.9703 57 -53.1584 58 -36.7264 59 -37.7629 60 -36.7268
61 -37.8082 62 -36.6525 63 -36.7013 64 -39.5315 65 -38.9459
66 -39.2502 67 -40.3470 68 -39.4750 69 -40.2290 70 -40.5058
71 -39.2412 72 -40.4594 73 -40.4559 74 -40.2146 75 -40.4585
76 -39.5676 77 -95.8923 78 -96.1299 79 -95.8128 80 -95.8366
E-fermi : 0.8193 XC(G=0): -5.7006 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8927 2.00000
2 -20.7856 2.00000
3 -20.7248 2.00000
4 -20.5975 2.00000
5 -20.5220 2.00000
6 -20.4884 2.00000
7 -20.3923 2.00000
8 -20.2114 2.00000
9 -20.1889 2.00000
10 -20.1733 2.00000
11 -20.1166 2.00000
12 -19.8244 2.00000
13 -19.7939 2.00000
14 -19.7696 2.00000
15 -19.5095 2.00000
16 -16.2788 2.00000
17 -16.1159 2.00000
18 -15.5968 2.00000
19 -15.5136 2.00000
20 -12.9798 2.00000
21 -12.0978 2.00000
22 -10.9578 2.00000
23 -10.5561 2.00000
24 -10.4693 2.00000
25 -10.1645 2.00000
26 -10.0026 2.00000
27 -9.8188 2.00000
28 -9.6683 2.00000
29 -9.6012 2.00000
30 -9.3718 2.00000
31 -9.2933 2.00000
32 -9.2169 2.00000
33 -9.1320 2.00000
34 -9.0893 2.00000
35 -9.0131 2.00000
36 -8.9683 2.00000
37 -8.8569 2.00000
38 -8.7570 2.00000
39 -8.7109 2.00000
40 -8.5140 2.00000
41 -8.3776 2.00000
42 -8.3150 2.00000
43 -8.2572 2.00000
44 -8.2439 2.00000
45 -8.0776 2.00000
46 -7.9395 2.00000
47 -7.5971 2.00000
48 -7.5402 2.00000
49 -7.4395 2.00000
50 -7.2977 2.00000
51 -7.2020 2.00000
52 -7.1144 2.00000
53 -7.0674 2.00000
54 -6.8188 2.00000
55 -6.6700 2.00000
56 -6.6244 2.00000
57 -6.4452 2.00000
58 -6.4150 2.00000
59 -6.3693 2.00000
60 -6.2812 2.00000
61 -6.1680 2.00000
62 -6.0586 2.00000
63 -5.9341 2.00000
64 -5.8906 2.00000
65 -5.7709 2.00000
66 -5.7362 2.00000
67 -5.6442 2.00000
68 -5.5854 2.00000
69 -5.4828 2.00000
70 -5.4460 2.00000
71 -5.2928 2.00000
72 -5.2069 2.00000
73 -5.1142 2.00000
74 -5.0954 2.00000
75 -5.0480 2.00000
76 -4.9536 2.00000
77 -4.8329 2.00000
78 -4.7046 2.00000
79 -4.5759 2.00000
80 -4.5534 2.00000
81 -4.5208 2.00000
82 -4.5070 2.00000
83 -4.4868 2.00000
84 -4.4714 2.00000
85 -4.4250 2.00000
86 -4.3432 2.00000
87 -4.3183 2.00000
88 -4.2524 2.00000
89 -4.1628 2.00000
90 -4.0856 2.00000
91 -4.0563 2.00000
92 -4.0178 2.00000
93 -4.0147 2.00000
94 -3.9389 2.00000
95 -3.8673 2.00000
96 -3.8229 2.00000
97 -3.7228 2.00000
98 -3.6690 2.00000
99 -3.6282 2.00000
100 -3.5669 2.00000
101 -3.5053 2.00000
102 -3.4252 2.00000
103 -3.3869 2.00000
104 -3.3619 2.00000
105 -3.3289 2.00000
106 -3.3105 2.00000
107 -3.2543 2.00000
108 -3.2343 2.00000
109 -3.1797 2.00000
110 -3.1024 2.00000
111 -2.9965 2.00000
112 -2.9776 2.00000
113 -2.8919 2.00000
114 -2.8258 2.00000
115 -2.7855 2.00000
116 -2.7648 2.00000
117 -2.6841 2.00000
118 -2.6614 2.00000
119 -2.5834 2.00000
120 -2.5460 2.00000
121 -2.5349 2.00000
122 -2.5250 2.00000
123 -2.4720 2.00000
124 -2.4641 2.00000
125 -2.3127 2.00000
126 -2.1631 2.00000
127 -2.1231 2.00000
128 -2.0126 2.00000
129 -1.7661 2.00000
130 -1.6811 2.00000
131 -1.5821 2.00000
132 -1.5367 2.00000
133 -1.4774 2.00000
134 -1.3193 2.00000
135 -1.3101 2.00000
136 -1.1910 2.00000
137 -1.1422 2.00000
138 -1.0699 2.00000
139 -0.9617 2.00000
140 -0.9208 2.00000
141 -0.8873 2.00000
142 -0.8272 2.00000
143 -0.7442 2.00000
144 -0.7171 2.00000
145 -0.5697 2.00000
146 -0.5242 2.00000
147 -0.3787 2.00000
148 -0.1797 2.00000
149 -0.1373 2.00000
150 0.0542 2.00000
151 0.4172 2.01545
152 0.6354 2.02936
153 0.9224 0.24292
154 1.1583 -0.03753
155 1.3142 -0.00259
156 1.6179 -0.00000
157 1.8241 -0.00000
158 1.9211 -0.00000
159 1.9825 -0.00000
160 2.0775 -0.00000
161 2.1267 -0.00000
162 2.2086 -0.00000
163 2.2521 -0.00000
164 2.2925 -0.00000
165 2.4314 -0.00000
166 2.4977 -0.00000
167 2.6033 -0.00000
168 2.7547 -0.00000
169 2.7678 -0.00000
170 2.8700 -0.00000
171 2.9525 -0.00000
172 3.0781 -0.00000
173 3.1976 -0.00000
174 3.3076 -0.00000
175 3.3511 -0.00000
176 3.4243 -0.00000
177 3.5440 -0.00000
178 3.6058 -0.00000
179 3.6761 -0.00000
180 3.7299 -0.00000
181 3.7766 -0.00000
182 3.8329 -0.00000
183 3.8676 -0.00000
184 3.9132 -0.00000
185 3.9984 -0.00000
186 4.0349 -0.00000
187 4.1284 -0.00000
188 4.2013 -0.00000
189 4.2174 -0.00000
190 4.2343 -0.00000
191 4.2694 -0.00000
192 4.3283 -0.00000
193 4.4364 -0.00000
194 4.5022 -0.00000
195 4.6022 -0.00000
196 4.6815 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8921 2.00000
2 -20.7811 2.00000
3 -20.7187 2.00000
4 -20.5988 2.00000
5 -20.5312 2.00000
6 -20.4833 2.00000
7 -20.3905 2.00000
8 -20.2123 2.00000
9 -20.1924 2.00000
10 -20.1715 2.00000
11 -20.1293 2.00000
12 -19.8231 2.00000
13 -19.7942 2.00000
14 -19.7582 2.00000
15 -19.5105 2.00000
16 -16.2614 2.00000
17 -16.1236 2.00000
18 -15.6358 2.00000
19 -15.4872 2.00000
20 -12.9803 2.00000
21 -12.0977 2.00000
22 -10.5397 2.00000
23 -10.5267 2.00000
24 -10.3952 2.00000
25 -10.1423 2.00000
26 -10.0886 2.00000
27 -9.8878 2.00000
28 -9.8013 2.00000
29 -9.6558 2.00000
30 -9.5725 2.00000
31 -9.4024 2.00000
32 -9.3215 2.00000
33 -9.2425 2.00000
34 -9.1386 2.00000
35 -9.1214 2.00000
36 -9.0708 2.00000
37 -8.9062 2.00000
38 -8.8420 2.00000
39 -8.7272 2.00000
40 -8.6643 2.00000
41 -8.4651 2.00000
42 -8.4078 2.00000
43 -8.2864 2.00000
44 -8.1850 2.00000
45 -8.0024 2.00000
46 -7.8761 2.00000
47 -7.7543 2.00000
48 -7.4921 2.00000
49 -7.3288 2.00000
50 -7.2412 2.00000
51 -7.2119 2.00000
52 -7.1560 2.00000
53 -6.9530 2.00000
54 -6.9185 2.00000
55 -6.6577 2.00000
56 -6.5706 2.00000
57 -6.4022 2.00000
58 -6.2823 2.00000
59 -6.2330 2.00000
60 -6.0204 2.00000
61 -5.9669 2.00000
62 -5.9029 2.00000
63 -5.8165 2.00000
64 -5.6861 2.00000
65 -5.5815 2.00000
66 -5.4903 2.00000
67 -5.4599 2.00000
68 -5.4020 2.00000
69 -5.2841 2.00000
70 -5.2770 2.00000
71 -5.1690 2.00000
72 -5.0768 2.00000
73 -5.0080 2.00000
74 -4.9498 2.00000
75 -4.8354 2.00000
76 -4.7543 2.00000
77 -4.6805 2.00000
78 -4.6319 2.00000
79 -4.5529 2.00000
80 -4.5377 2.00000
81 -4.5232 2.00000
82 -4.5069 2.00000
83 -4.4828 2.00000
84 -4.4610 2.00000
85 -4.3928 2.00000
86 -4.2475 2.00000
87 -4.2359 2.00000
88 -4.2134 2.00000
89 -4.1738 2.00000
90 -4.1485 2.00000
91 -4.0644 2.00000
92 -4.0435 2.00000
93 -3.9557 2.00000
94 -3.9238 2.00000
95 -3.9098 2.00000
96 -3.8606 2.00000
97 -3.7883 2.00000
98 -3.7642 2.00000
99 -3.7174 2.00000
100 -3.6070 2.00000
101 -3.5629 2.00000
102 -3.5314 2.00000
103 -3.4477 2.00000
104 -3.4294 2.00000
105 -3.3671 2.00000
106 -3.3501 2.00000
107 -3.3173 2.00000
108 -3.2491 2.00000
109 -3.2124 2.00000
110 -3.1399 2.00000
111 -3.0764 2.00000
112 -3.0070 2.00000
113 -2.9733 2.00000
114 -2.9416 2.00000
115 -2.8898 2.00000
116 -2.8175 2.00000
117 -2.7379 2.00000
118 -2.7301 2.00000
119 -2.7062 2.00000
120 -2.5323 2.00000
121 -2.5027 2.00000
122 -2.4616 2.00000
123 -2.3939 2.00000
124 -2.3405 2.00000
125 -2.2924 2.00000
126 -2.2582 2.00000
127 -2.2198 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25135.34926-30442.58932 25677.64916 137.92938 110.68239 -200.42217
Hartree 29216.64833-25842.68785 29209.32983 61.03325 24.23899 -67.05642
E(xc) -1157.23563 -1154.29394 -1154.30876 0.36306 0.36634 -0.57166
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 13.4161280 -11.8781747 5.2178557 -0.7154760 -1.3968200 1.6941707
in kB 10.2198321 -9.0482850 3.9747391 -0.5450190 -1.0640377 1.2905468
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.218E+01 0.558E+03 -.858E+01 -.106E+02 -.545E+03 0.394E+02 0.849E+01 -.136E+02 -.310E+02 0.118E-02 0.554E-02 0.151E-02
0.192E+02 0.608E+03 -.765E+02 -.260E+02 -.634E+03 0.990E+02 0.682E+01 0.260E+02 -.227E+02 0.584E-03 0.721E-02 -.569E-03
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0.525E+02 -.659E+02 0.121E+02 -.579E+02 0.662E+02 -.129E+02 0.541E+01 -.290E+00 0.855E+00 0.393E-04 -.595E-03 0.122E-04
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0.370E+02 0.156E+03 -.507E+02 -.410E+02 -.161E+03 0.548E+02 0.408E+01 0.558E+01 -.423E+01 -.198E-03 0.103E-02 0.147E-03
0.638E+02 0.129E+03 -.299E+02 -.709E+02 -.132E+03 0.330E+02 0.698E+01 0.327E+01 -.290E+01 0.407E-03 0.134E-02 -.443E-03
0.350E+02 0.163E+03 -.298E+02 -.394E+02 -.170E+03 0.335E+02 0.424E+01 0.602E+01 -.377E+01 0.320E-03 0.159E-02 -.438E-03
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-.668E+00 -.753E+03 0.173E+03 0.279E+00 0.754E+03 -.176E+03 0.391E+00 -.121E+01 0.266E+01 -.220E-03 0.738E-04 0.117E-02
0.122E+03 -.764E+03 -.114E+03 -.125E+03 0.765E+03 0.115E+03 0.234E+01 -.117E+01 -.118E+01 0.451E-03 -.485E-03 -.146E-02
-.129E+03 -.725E+03 -.420E+02 0.131E+03 0.726E+03 0.433E+02 -.244E+01 -.110E+01 -.136E+01 -.229E-03 -.391E-03 -.522E-03
-----------------------------------------------------------------------------------------------
-.136E+02 -.107E+02 -.188E+02 -.227E-12 -.455E-12 0.220E-12 0.136E+02 0.107E+02 0.188E+02 0.567E-02 0.445E-01 0.127E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11466 11.79291 0.67626 0.018937 0.010719 0.020182
0.02598 13.69756 4.77280 -0.102550 0.014607 0.029613
1.91138 11.77141 2.16627 -0.020294 -0.005017 0.014359
1.90977 13.78894 3.41389 0.103350 0.046110 -0.069148
0.00000 6.00516 4.68704 -0.174284 -0.011930 0.988209
1.91578 6.00516 3.44091 -0.138146 -0.296911 -0.762069
0.00000 7.85188 0.68394 0.113828 -0.433330 -0.743837
1.91578 7.85188 2.02538 -0.266890 0.504196 -0.083748
0.00000 9.78944 4.73287 0.138301 -0.285694 0.057637
1.91578 9.78944 3.39507 0.131936 -0.280298 0.020389
0.03243 11.72587 6.04276 0.027873 0.000853 -0.005128
0.02140 13.85904 10.19605 -0.025618 -0.123270 -0.065560
1.92274 11.78719 7.46948 -0.013273 -0.013122 0.014337
1.87881 13.79431 8.80620 0.026287 0.030597 0.004787
1.91578 6.00516 8.85954 -0.754809 0.526435 -0.077637
0.00000 7.85188 6.10257 0.024262 0.353924 -0.285474
1.91578 7.85188 7.44401 0.182146 -0.020318 -0.306503
0.00000 9.78944 10.15150 0.461402 -0.322487 0.695745
1.91578 9.78944 8.81370 0.043949 0.056222 -0.319423
3.73701 11.71282 0.73306 0.010873 0.007611 -0.010040
3.88148 13.78019 4.67855 -0.065548 -0.068132 -0.029747
5.79223 11.71954 2.05318 -0.022539 0.021167 0.007673
5.80888 13.66133 3.36508 0.051055 -0.081475 0.050072
3.83155 6.00516 4.68704 0.093038 0.607069 1.010714
5.74733 6.00516 3.44091 0.160756 -0.054111 -0.658558
3.83155 7.85188 0.68394 -0.038885 0.355325 -0.160242
5.74733 7.85188 2.02538 0.164069 0.326057 -0.198063
3.83155 9.78944 4.73287 -0.170123 -0.439750 0.272261
5.74733 9.78944 3.39507 -0.133311 -0.055227 0.000100
3.77703 11.78704 5.99119 0.044121 0.010392 0.018540
3.72392 13.73429 10.24734 -0.017735 -0.100301 -0.110540
5.71539 11.66949 7.25470 -0.034767 0.007880 -0.001535
5.71158 13.29409 9.02937 -0.009182 0.099485 -0.022212
3.83155 6.00516 10.10567 -0.242884 -0.420453 1.144491
5.74733 6.00516 8.85954 0.813306 0.272916 -0.295983
5.74733 7.85188 7.44401 -0.231839 -0.295965 -0.105978
3.83155 9.78944 10.15150 -0.366327 -0.273931 0.395097
5.74733 9.78944 8.81370 -0.126224 0.412079 -0.690764
2.08874 16.84651 7.93637 0.026142 0.015392 -0.017137
3.95501 16.86115 5.42214 -0.025550 0.033522 0.040833
1.86358 15.21539 7.84399 -0.007271 -0.046377 0.010357
4.01985 15.24051 5.52405 0.014122 0.027280 0.023930
7.52183 15.01405 5.79607 0.012080 -0.015458 -0.012896
1.73611 15.16069 2.49095 -0.004376 -0.038449 0.027419
0.07111 15.29885 0.16440 0.046905 0.096629 -0.017913
5.83077 15.00878 2.28345 0.007165 0.028572 -0.069837
3.70421 15.01002 0.49696 -0.053062 0.111775 0.062356
5.81282 11.76041 9.81508 0.000946 -0.105422 0.011764
-0.10977 4.64589 5.72609 -0.021805 -0.170377 0.001989
2.02065 4.54875 2.60252 -0.125285 0.103065 0.151226
1.59508 4.50190 8.18889 0.060721 -0.107119 0.079408
3.94325 4.61741 5.61389 -0.014584 0.022924 0.060375
5.68438 4.53562 2.60626 0.122729 -0.056575 0.000310
3.62246 4.66527 0.31724 0.050885 -0.092529 -0.111943
6.16333 4.49297 8.31518 0.040516 -0.098300 -0.288002
2.40118 17.49471 6.22034 0.020813 0.003160 -0.049969
3.97243 21.23807 5.06550 -0.002430 0.006331 0.001743
2.89007 21.29511 4.89746 -0.021313 0.005913 -0.000366
1.54154 17.20056 5.59033 0.022120 0.003781 0.014556
4.42186 22.21993 4.87541 0.005526 0.023767 -0.001708
2.43067 18.59601 6.25624 -0.000241 -0.030043 0.001665
4.40954 20.49807 4.38550 0.008474 -0.008117 -0.013946
4.17231 20.94168 6.10212 0.004511 -0.000769 0.021361
0.51366 15.05508 6.52852 0.003214 0.002920 0.002849
2.33248 15.25418 1.70604 -0.005596 -0.009189 0.021650
7.22827 15.33437 1.00582 -0.028884 0.003850 0.069328
5.62529 15.86485 2.71881 -0.016749 0.043683 0.022375
4.50543 15.04448 1.08214 0.048246 0.012121 0.041482
5.72741 11.79958 10.80998 0.000111 0.010005 0.044325
7.51017 3.80733 5.23590 -0.004781 -0.122063 -0.020716
2.51905 4.60956 1.75121 0.184706 -0.118846 -0.138078
1.10786 3.84237 8.72157 0.062718 0.288010 -0.102714
3.10195 4.24983 5.94268 -0.051598 0.020745 0.185960
5.18281 3.84559 3.07057 -0.088900 -0.080831 -0.056687
3.81567 3.79322 10.76968 0.081884 -0.011200 0.021600
6.55044 4.44267 7.39904 0.020041 0.165080 0.248799
3.64774 17.30775 9.17757 0.006631 0.003971 0.003210
4.01888 17.46601 3.42777 0.002556 -0.004989 -0.015880
0.42642 17.75226 8.71420 -0.027069 0.016838 0.014639
5.60977 17.72142 6.25500 -0.008532 -0.014603 -0.009734
-----------------------------------------------------------------------------------
total drift: 0.015297 0.073334 -0.002372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6543900920 eV
energy without entropy= -425.6620481835 energy(sigma->0) = -425.65694279
d Force = 0.1672517E-01[ 0.125E-01, 0.210E-01] d Energy = 0.1674855E-01-0.234E-04
d Force = 0.1126921E+01[ 0.116E+01, 0.110E+01] d Ewald = 0.1126921E+01 0.410E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016749 1 .order -0.016725 -0.020983 -0.012467
(g-gl).g = 0.771E-01 g.g = 0.805E-01 gl.gl = 0.690E-01
g(Force) = 0.805E-01 g(Stress)= 0.000E+00 ortho = 0.505E-02
gamma = 1.11638
trial = 0.24371
opt step = 0.60052 (harmonic = 0.60052) maximal distance =0.03492864
next E = -425.663493 (d E = -0.02585)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1143045E-01 (-0.8624798E+00)
number of electron 305.0000135 magnetization
augmentation part -2.5732904 magnetization
free energy = -0.425642951824E+03 energy without entropy= -0.425652589265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2181456E-01 (-0.2419726E-01)
number of electron 305.0000135 magnetization
augmentation part -2.5754412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
0.8273
free energy = -0.425664766385E+03 energy without entropy= -0.425673239840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1085691E-02 (-0.3552897E-03)
number of electron 305.0000135 magnetization
augmentation part -2.5736678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
1.1082 1.7050
free energy = -0.425663680694E+03 energy without entropy= -0.425672324888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1506383E-03 (-0.5372172E-03)
number of electron 305.0000135 magnetization
augmentation part -2.5746307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
1.9151 1.0162 0.6886
free energy = -0.425663530056E+03 energy without entropy= -0.425672395055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3418309E-04 (-0.1294505E-03)
number of electron 305.0000135 magnetization
augmentation part -2.5759324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.3247 0.9036 0.9881 0.9881
free energy = -0.425663564239E+03 energy without entropy= -0.425672339137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4685066E-05 (-0.7909564E-04)
number of electron 305.0000135 magnetization
augmentation part -2.5748697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.3089 0.9382 0.9382 0.9628 0.9628
free energy = -0.425663559554E+03 energy without entropy= -0.425672262219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2080085E-04 (-0.9734289E-05)
number of electron 305.0000135 magnetization
augmentation part -2.5748450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
2.4371 0.9425 0.9425 1.1947 1.1947 0.7775
free energy = -0.425663580355E+03 energy without entropy= -0.425672302323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1916894E-04 (-0.2206000E-05)
number of electron 305.0000135 magnetization
augmentation part -2.5750006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.5121 1.3937 1.3937 0.9567 0.9567 0.9557 0.7797
free energy = -0.425663599524E+03 energy without entropy= -0.425672326742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2055527E-04 (-0.9025837E-06)
number of electron 305.0000135 magnetization
augmentation part -2.5749910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.5530 0.9362 0.9362 1.4233 1.4233 0.8226 0.9959 0.9959
free energy = -0.425663620079E+03 energy without entropy= -0.425672360042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1527650E-04 (-0.3770138E-06)
number of electron 305.0000135 magnetization
augmentation part -2.5750239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.6591 2.0706 0.9945 0.9945 1.0784 1.0784 0.9862 0.8065 0.8065
free energy = -0.425663635355E+03 energy without entropy= -0.425672363879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1284620E-04 (-0.2483475E-06)
number of electron 305.0000135 magnetization
augmentation part -2.5750278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.6671 2.0356 1.0619 1.0619 1.0106 1.0106 0.9152 0.8377 0.7987 0.7987
free energy = -0.425663648201E+03 energy without entropy= -0.425672389368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7172697E-05 (-0.2263933E-06)
number of electron 305.0000135 magnetization
augmentation part -2.5750278 magnetization
free energy = -0.425663655374E+03 energy without entropy= -0.425672385766E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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31 -88.9156 32 -88.4668 33 -88.7238 34 -89.0355 35 -89.2535
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71 -39.1262 72 -40.4604 73 -40.3819 74 -40.1593 75 -40.5812
76 -39.4611 77 -95.8933 78 -96.1332 79 -95.8098 80 -95.8380
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25140.79738-30454.23403 25682.09188 133.75358 112.99330 -205.58166
Hartree 29216.20750-25846.07192 29210.00841 60.08177 25.40735 -67.68110
E(xc) -1157.10148 -1154.19379 -1154.18575 0.35517 0.37661 -0.59829
Local -58549.29690 52274.84758-58960.88466 -171.00991 -118.68023 238.19289
n-local 1434.75784 1433.82417 1422.50172 0.50767 2.00638 -3.23126
augment -203.99190 -212.69905 -209.37885 -1.06925 -0.87319 3.48858
Kinetic 4002.23659 3817.08071 3884.95097 -23.49757 -22.52758 37.40166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9695263 -12.0858419 4.4642054 -0.8785547 -1.2973623 1.9908231
in kB 9.8796300 -9.2064770 3.4006406 -0.6692454 -0.9882751 1.5165238
external PRESSURE = 1.3579312 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11406 11.79322 0.67595 0.023695 0.002429 0.025040
0.02657 13.69861 4.77161 -0.113357 -0.010766 0.049777
1.91117 11.77141 2.16565 -0.029562 -0.003962 0.027452
1.90927 13.78871 3.41427 0.128099 0.049473 -0.083474
0.00000 6.00516 4.68704 -0.192744 -0.006391 1.017130
1.91578 6.00516 3.44091 -0.127441 -0.309362 -0.774093
0.00000 7.85188 0.68394 0.112071 -0.433372 -0.742312
1.91578 7.85188 2.02538 -0.270414 0.510865 -0.075458
0.00000 9.78944 4.73287 0.136723 -0.285477 0.059350
1.91578 9.78944 3.39507 0.131160 -0.278000 0.015788
0.03205 11.72564 6.04334 0.042160 0.015213 -0.026395
0.02114 13.85725 10.19487 -0.023700 -0.010715 0.000466
1.92280 11.78745 7.46916 -0.016541 -0.013288 0.023117
1.87873 13.79529 8.80580 0.030038 -0.007635 0.024972
1.91578 6.00516 8.85954 -0.762402 0.442364 -0.082701
0.00000 7.85188 6.10257 0.028361 0.350814 -0.284037
1.91578 7.85188 7.44401 0.182069 -0.018181 -0.308290
0.00000 9.78944 10.15150 0.459588 -0.320628 0.695784
1.91578 9.78944 8.81370 0.042624 0.057271 -0.318570
3.73611 11.71316 0.73334 0.021651 0.004009 -0.016767
3.88284 13.78060 4.67797 -0.092149 -0.092802 -0.023325
5.79157 11.71939 2.05287 -0.024249 0.027183 0.014387
5.80881 13.66124 3.36561 0.064604 -0.068309 0.020996
3.83155 6.00516 4.68704 0.105678 0.610397 1.005445
5.74733 6.00516 3.44091 0.178467 -0.105402 -0.695395
3.83155 7.85188 0.68394 -0.032469 0.351751 -0.157192
5.74733 7.85188 2.02538 0.161730 0.326279 -0.196822
3.83155 9.78944 4.73287 -0.169879 -0.439935 0.269846
5.74733 9.78944 3.39507 -0.132240 -0.057197 -0.002394
3.77721 11.78693 5.99237 0.056336 0.011270 0.012060
3.72381 13.73446 10.24776 -0.030384 -0.072147 -0.092002
5.71675 11.67017 7.25510 -0.054267 0.004473 0.006570
5.71064 13.29445 9.03035 -0.004952 0.095829 -0.030379
3.83155 6.00516 10.10567 -0.256248 -0.463161 1.188241
5.74733 6.00516 8.85954 0.843046 0.195581 -0.349219
5.74733 7.85188 7.44401 -0.234570 -0.280095 -0.095067
3.83155 9.78944 10.15150 -0.370330 -0.273127 0.396049
5.74733 9.78944 8.81370 -0.121150 0.412536 -0.697519
2.08919 16.84567 7.93440 0.007572 0.045897 0.046473
3.95423 16.86024 5.42268 0.023586 0.059342 0.025078
1.86385 15.21430 7.84475 -0.006577 -0.005285 -0.018926
4.01977 15.23981 5.52395 0.013814 0.038625 0.036350
7.52179 15.01361 5.79611 0.012067 -0.005299 -0.010933
1.73632 15.16047 2.49138 -0.006247 -0.037738 0.030588
0.07219 15.30155 0.16444 0.011897 -0.002440 -0.020903
5.83113 15.00923 2.28303 0.003146 0.015645 -0.053959
3.70372 15.01136 0.49767 -0.041890 0.088458 0.053256
5.80955 11.76055 9.81547 0.004409 -0.112855 0.000814
-0.11731 4.64359 5.72676 0.008300 -0.098245 -0.028787
2.02493 4.55263 2.59744 0.051903 0.120368 -0.147523
1.60692 4.49359 8.19428 0.093622 0.003720 0.048487
3.94838 4.62869 5.62922 -0.277259 -0.072964 0.134227
5.70188 4.53107 2.60631 0.011700 -0.125276 0.125861
3.62343 4.65846 0.31672 -0.035092 0.420882 0.002540
6.16328 4.49580 8.29930 0.128264 -0.024042 -0.419191
2.40134 17.49465 6.21971 0.028556 0.000179 -0.040909
3.97226 21.23892 5.06566 -0.002105 0.007225 0.002343
2.88991 21.29580 4.89786 -0.022864 0.006297 -0.000717
1.54258 17.20039 5.59006 0.000370 -0.001966 -0.001632
4.42147 22.22092 4.87568 0.005055 0.023026 -0.001521
2.43075 18.59571 6.25563 0.001320 -0.024453 0.003882
4.40941 20.49915 4.38548 0.008990 -0.008894 -0.014584
4.17238 20.94244 6.10221 0.004747 -0.000801 0.021897
0.51404 15.05523 6.52801 0.002028 0.000707 0.004011
2.33281 15.25432 1.70655 -0.005969 -0.009452 0.020141
7.22923 15.33607 1.00767 0.003671 -0.005921 0.007948
5.62423 15.86492 2.71874 -0.015678 0.042354 0.020215
4.50541 15.04477 1.08289 0.039135 0.013125 0.033622
5.72793 11.79779 10.81042 -0.002346 0.016033 0.053639
7.51780 3.81151 5.22568 -0.018387 -0.178593 -0.008298
2.52610 4.61728 1.73691 0.009323 -0.152841 0.173426
1.10308 3.84029 8.71691 0.033561 0.256697 -0.068620
3.10026 4.26534 5.96344 0.191573 0.113619 0.103436
5.17905 3.84741 3.06450 0.004369 0.035043 -0.150954
3.83630 3.80237 10.76748 0.171229 -0.459825 -0.141888
6.56672 4.46031 7.38247 -0.086079 0.149274 0.427413
3.64850 17.30803 9.17775 -0.017363 -0.005003 -0.020101
4.01928 17.46530 3.42744 0.000215 -0.009386 -0.002140
0.42544 17.75273 8.71438 0.009744 -0.004302 -0.006003
5.61076 17.72203 6.25466 -0.035363 -0.028717 -0.019120
-----------------------------------------------------------------------------------
total drift: 0.020376 0.071491 -0.008255
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6636553742 eV
energy without entropy= -425.6723857657 energy(sigma->0) = -425.66656550
d Force = 0.9240563E-02[ 0.228E-03, 0.183E-01] d Energy = 0.9265282E-02-0.247E-04
d Force = 0.1753832E+01[ 0.182E+01, 0.169E+01] d Ewald = 0.1753862E+01-0.301E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2063465E-02 (-0.7597545E+00)
number of electron 305.0000066 magnetization
augmentation part -2.5750896 magnetization
free energy = -0.425661584737E+03 energy without entropy= -0.425670783556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1925926E-01 (-0.2145655E-01)
number of electron 305.0000066 magnetization
augmentation part -2.5776321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
0.8431
free energy = -0.425680843995E+03 energy without entropy= -0.425690406788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8752373E-03 (-0.4208922E-03)
number of electron 305.0000066 magnetization
augmentation part -2.5781500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.2621 1.2621
free energy = -0.425679968757E+03 energy without entropy= -0.425689203707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2735495E-03 (-0.2292580E-03)
number of electron 305.0000066 magnetization
augmentation part -2.5776083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
2.0182 0.9832 0.8443
free energy = -0.425679695208E+03 energy without entropy= -0.425689298554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9281574E-04 (-0.9753193E-04)
number of electron 305.0000066 magnetization
augmentation part -2.5783230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.2565 0.8740 0.9073 0.9073
free energy = -0.425679788024E+03 energy without entropy= -0.425689039626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1015942E-06 (-0.2649555E-04)
number of electron 305.0000066 magnetization
augmentation part -2.5785505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
2.3575 1.0321 1.0321 0.6459 0.7482
free energy = -0.425679787922E+03 energy without entropy= -0.425689286825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1383149E-04 (-0.7889663E-05)
number of electron 305.0000066 magnetization
augmentation part -2.5784512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.4386 1.2342 1.2342 0.8928 0.8928 0.6051
free energy = -0.425679801754E+03 energy without entropy= -0.425689155922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1532782E-04 (-0.9326123E-06)
number of electron 305.0000066 magnetization
augmentation part -2.5783734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
2.5643 1.5660 0.9659 0.9659 1.3054 0.9024 0.5856
free energy = -0.425679817081E+03 energy without entropy= -0.425689190643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1867958E-04 (-0.1622927E-05)
number of electron 305.0000066 magnetization
augmentation part -2.5784292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.5268 1.3988 1.3988 0.8917 0.8917 0.9301 0.8237 0.6437
free energy = -0.425679835761E+03 energy without entropy= -0.425689240399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7206760E-05 (-0.3045700E-06)
number of electron 305.0000066 magnetization
augmentation part -2.5784292 magnetization
free energy = -0.425679842968E+03 energy without entropy= -0.425689229008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5664 2 -88.7445 3 -88.3473 4 -88.6744 5 -88.9278
6 -88.9201 7 -88.3038 8 -88.4507 9 -88.5057 10 -88.4310
11 -88.4320 12 -88.7377 13 -88.6919 14 -89.1269 15 -89.2870
16 -88.5446 17 -88.6565 18 -88.4914 19 -88.6152 20 -88.5831
21 -89.0453 22 -88.6242 23 -89.0307 24 -89.5414 25 -88.9438
26 -88.4701 27 -88.4847 28 -88.4838 29 -88.5502 30 -88.4976
31 -88.9268 32 -88.4758 33 -88.7377 34 -89.0446 35 -89.2634
36 -88.5632 37 -88.5116 38 -88.6257 39 -90.4234 40 -90.4184
41 -76.4145 42 -76.1818 43 -75.5835 44 -75.3180 45 -75.3960
46 -76.4932 47 -75.8270 48 -76.3469 49 -76.2680 50 -75.5752
51 -76.2934 52 -76.4756 53 -75.8810 54 -76.2649 55 -75.9880
56 -53.9940 57 -53.1533 58 -36.7183 59 -37.8018 60 -36.7161
61 -37.8395 62 -36.6446 63 -36.6931 64 -39.5597 65 -38.9499
66 -39.1907 67 -40.3314 68 -39.4500 69 -40.2431 70 -40.5064
71 -39.0915 72 -40.4930 73 -40.3970 74 -40.1510 75 -40.5161
76 -39.5024 77 -95.8983 78 -96.1321 79 -95.8113 80 -95.8425
E-fermi : 0.8004 XC(G=0): -5.7037 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9006 2.00000
2 -20.7715 2.00000
3 -20.7018 2.00000
4 -20.6005 2.00000
5 -20.5541 2.00000
6 -20.4953 2.00000
7 -20.4260 2.00000
8 -20.2054 2.00000
9 -20.1644 2.00000
10 -20.1103 2.00000
11 -20.0947 2.00000
12 -19.8529 2.00000
13 -19.7277 2.00000
14 -19.7181 2.00000
15 -19.5141 2.00000
16 -16.2789 2.00000
17 -16.1118 2.00000
18 -15.5983 2.00000
19 -15.5094 2.00000
20 -13.0167 2.00000
21 -12.0887 2.00000
22 -10.9742 2.00000
23 -10.5731 2.00000
24 -10.4802 2.00000
25 -10.1726 2.00000
26 -10.0213 2.00000
27 -9.8291 2.00000
28 -9.6771 2.00000
29 -9.6122 2.00000
30 -9.3822 2.00000
31 -9.3045 2.00000
32 -9.2053 2.00000
33 -9.1393 2.00000
34 -9.0811 2.00000
35 -9.0153 2.00000
36 -8.9626 2.00000
37 -8.8678 2.00000
38 -8.7560 2.00000
39 -8.7117 2.00000
40 -8.5132 2.00000
41 -8.3645 2.00000
42 -8.2918 2.00000
43 -8.2652 2.00000
44 -8.2332 2.00000
45 -8.0949 2.00000
46 -7.9427 2.00000
47 -7.6058 2.00000
48 -7.5641 2.00000
49 -7.4473 2.00000
50 -7.3153 2.00000
51 -7.2148 2.00000
52 -7.1270 2.00000
53 -7.0837 2.00000
54 -6.8368 2.00000
55 -6.6460 2.00000
56 -6.6398 2.00000
57 -6.4564 2.00000
58 -6.4398 2.00000
59 -6.3831 2.00000
60 -6.2995 2.00000
61 -6.1846 2.00000
62 -6.0744 2.00000
63 -5.9516 2.00000
64 -5.9140 2.00000
65 -5.7857 2.00000
66 -5.7516 2.00000
67 -5.6614 2.00000
68 -5.6005 2.00000
69 -5.5000 2.00000
70 -5.4615 2.00000
71 -5.3098 2.00000
72 -5.2169 2.00000
73 -5.1307 2.00000
74 -5.1012 2.00000
75 -5.0618 2.00000
76 -4.9620 2.00000
77 -4.8452 2.00000
78 -4.7051 2.00000
79 -4.5849 2.00000
80 -4.5516 2.00000
81 -4.5140 2.00000
82 -4.5079 2.00000
83 -4.4821 2.00000
84 -4.4792 2.00000
85 -4.4320 2.00000
86 -4.3500 2.00000
87 -4.3272 2.00000
88 -4.2446 2.00000
89 -4.1663 2.00000
90 -4.0857 2.00000
91 -4.0657 2.00000
92 -4.0200 2.00000
93 -4.0122 2.00000
94 -3.9364 2.00000
95 -3.8701 2.00000
96 -3.8295 2.00000
97 -3.7350 2.00000
98 -3.6734 2.00000
99 -3.6346 2.00000
100 -3.5722 2.00000
101 -3.5008 2.00000
102 -3.4315 2.00000
103 -3.4036 2.00000
104 -3.3519 2.00000
105 -3.3396 2.00000
106 -3.3091 2.00000
107 -3.2600 2.00000
108 -3.2446 2.00000
109 -3.1867 2.00000
110 -3.0942 2.00000
111 -2.9970 2.00000
112 -2.9840 2.00000
113 -2.8990 2.00000
114 -2.8319 2.00000
115 -2.7954 2.00000
116 -2.7752 2.00000
117 -2.6913 2.00000
118 -2.6694 2.00000
119 -2.5851 2.00000
120 -2.5587 2.00000
121 -2.5496 2.00000
122 -2.5403 2.00000
123 -2.4846 2.00000
124 -2.4753 2.00000
125 -2.3305 2.00000
126 -2.1788 2.00000
127 -2.1390 2.00000
128 -2.0308 2.00000
129 -1.7852 2.00000
130 -1.7002 2.00000
131 -1.6019 2.00000
132 -1.5538 2.00000
133 -1.4938 2.00000
134 -1.3382 2.00000
135 -1.3276 2.00000
136 -1.2096 2.00000
137 -1.1602 2.00000
138 -1.0867 2.00000
139 -0.9834 2.00000
140 -0.9436 2.00000
141 -0.9030 2.00000
142 -0.8450 2.00000
143 -0.7600 2.00000
144 -0.7298 2.00000
145 -0.5872 2.00000
146 -0.5432 2.00000
147 -0.4006 2.00000
148 -0.2046 2.00000
149 -0.1574 2.00000
150 0.0297 2.00000
151 0.3922 2.01397
152 0.6148 2.03189
153 0.9046 0.23699
154 1.1316 -0.04101
155 1.2922 -0.00278
156 1.5960 -0.00000
157 1.8056 -0.00000
158 1.9014 -0.00000
159 1.9635 -0.00000
160 2.0564 -0.00000
161 2.1069 -0.00000
162 2.1892 -0.00000
163 2.2334 -0.00000
164 2.2841 -0.00000
165 2.4114 -0.00000
166 2.4766 -0.00000
167 2.5831 -0.00000
168 2.7332 -0.00000
169 2.7503 -0.00000
170 2.8528 -0.00000
171 2.9327 -0.00000
172 3.0502 -0.00000
173 3.1721 -0.00000
174 3.2828 -0.00000
175 3.3320 -0.00000
176 3.4055 -0.00000
177 3.5262 -0.00000
178 3.5890 -0.00000
179 3.6564 -0.00000
180 3.7217 -0.00000
181 3.7602 -0.00000
182 3.8170 -0.00000
183 3.8504 -0.00000
184 3.8949 -0.00000
185 3.9936 -0.00000
186 4.0150 -0.00000
187 4.1076 -0.00000
188 4.1919 -0.00000
189 4.2086 -0.00000
190 4.2162 -0.00000
191 4.2609 -0.00000
192 4.3137 -0.00000
193 4.4288 -0.00000
194 4.4813 -0.00000
195 4.5857 -0.00000
196 4.6574 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9001 2.00000
2 -20.7669 2.00000
3 -20.6934 2.00000
4 -20.6019 2.00000
5 -20.5643 2.00000
6 -20.4912 2.00000
7 -20.4244 2.00000
8 -20.2087 2.00000
9 -20.1646 2.00000
10 -20.1092 2.00000
11 -20.1075 2.00000
12 -19.8515 2.00000
13 -19.7280 2.00000
14 -19.7054 2.00000
15 -19.5167 2.00000
16 -16.2619 2.00000
17 -16.1190 2.00000
18 -15.6362 2.00000
19 -15.4844 2.00000
20 -13.0172 2.00000
21 -12.0886 2.00000
22 -10.5561 2.00000
23 -10.5427 2.00000
24 -10.4095 2.00000
25 -10.1553 2.00000
26 -10.0996 2.00000
27 -9.8931 2.00000
28 -9.8081 2.00000
29 -9.6650 2.00000
30 -9.5874 2.00000
31 -9.4083 2.00000
32 -9.3361 2.00000
33 -9.2474 2.00000
34 -9.1421 2.00000
35 -9.1268 2.00000
36 -9.0759 2.00000
37 -8.9018 2.00000
38 -8.8425 2.00000
39 -8.7229 2.00000
40 -8.6653 2.00000
41 -8.4486 2.00000
42 -8.4091 2.00000
43 -8.2635 2.00000
44 -8.1877 2.00000
45 -7.9984 2.00000
46 -7.8865 2.00000
47 -7.7563 2.00000
48 -7.5001 2.00000
49 -7.3349 2.00000
50 -7.2574 2.00000
51 -7.2366 2.00000
52 -7.1683 2.00000
53 -6.9571 2.00000
54 -6.9292 2.00000
55 -6.6755 2.00000
56 -6.5821 2.00000
57 -6.4141 2.00000
58 -6.2957 2.00000
59 -6.2519 2.00000
60 -6.0353 2.00000
61 -5.9694 2.00000
62 -5.9210 2.00000
63 -5.8353 2.00000
64 -5.7016 2.00000
65 -5.6018 2.00000
66 -5.5005 2.00000
67 -5.4681 2.00000
68 -5.4184 2.00000
69 -5.3053 2.00000
70 -5.2899 2.00000
71 -5.1796 2.00000
72 -5.0955 2.00000
73 -5.0226 2.00000
74 -4.9602 2.00000
75 -4.8333 2.00000
76 -4.7670 2.00000
77 -4.6913 2.00000
78 -4.6419 2.00000
79 -4.5558 2.00000
80 -4.5358 2.00000
81 -4.5168 2.00000
82 -4.5031 2.00000
83 -4.4764 2.00000
84 -4.4658 2.00000
85 -4.3988 2.00000
86 -4.2622 2.00000
87 -4.2437 2.00000
88 -4.2178 2.00000
89 -4.1763 2.00000
90 -4.1525 2.00000
91 -4.0764 2.00000
92 -4.0445 2.00000
93 -3.9614 2.00000
94 -3.9303 2.00000
95 -3.9153 2.00000
96 -3.8705 2.00000
97 -3.7976 2.00000
98 -3.7636 2.00000
99 -3.7188 2.00000
100 -3.6128 2.00000
101 -3.5687 2.00000
102 -3.5431 2.00000
103 -3.4522 2.00000
104 -3.4293 2.00000
105 -3.3686 2.00000
106 -3.3517 2.00000
107 -3.3010 2.00000
108 -3.2526 2.00000
109 -3.2136 2.00000
110 -3.1412 2.00000
111 -3.0819 2.00000
112 -3.0192 2.00000
113 -2.9801 2.00000
114 -2.9500 2.00000
115 -2.9041 2.00000
116 -2.8341 2.00000
117 -2.7483 2.00000
118 -2.7405 2.00000
119 -2.7151 2.00000
120 -2.5493 2.00000
121 -2.5153 2.00000
122 -2.4781 2.00000
123 -2.4017 2.00000
124 -2.3520 2.00000
125 -2.3094 2.00000
126 -2.2787 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25148.57903-30467.41992 25687.75843 131.52398 113.89257 -210.13324
Hartree 29217.40981-25849.92489 29211.92560 59.45140 26.23183 -68.24789
E(xc) -1157.00969 -1154.12574 -1154.10881 0.34730 0.39136 -0.62827
Local -58556.51131 52290.24848-58968.60204 -168.35432 -120.40216 242.13592
n-local 1434.89526 1433.52530 1422.60228 0.41785 1.91495 -3.10735
augment -204.10902 -212.63469 -209.39738 -1.03982 -0.88131 3.53993
Kinetic 4000.43508 3818.01039 3884.71240 -22.97988 -22.88320 38.44279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0496484 -12.9605812 4.2509648 -0.6334939 -1.7359624 2.0018831
in kB 9.9406636 -9.8728159 3.2382030 -0.4825685 -1.3223819 1.5249488
external PRESSURE = 1.1020169 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.107E+01 0.126E+03 -.272E+02 -.141E+01 -.125E+03 0.259E+02 0.181E+00 -.120E+01 0.158E+01 -.694E-04 -.683E-03 -.456E-04
0.319E+01 0.105E+03 -.117E+02 -.365E+01 -.105E+03 0.124E+02 0.337E+00 0.117E+00 -.701E+00 0.917E-04 -.718E-03 -.607E-04
0.552E+01 0.170E+02 0.303E+01 -.445E+01 -.176E+02 -.290E+01 -.102E+01 0.540E+00 -.122E+00 -.530E-04 0.581E-05 0.121E-03
0.809E+01 -.947E+02 0.588E+02 -.736E+01 0.926E+02 -.600E+02 -.753E+00 0.211E+01 0.114E+01 -.273E-04 0.296E-03 -.151E-03
0.491E+01 0.931E+01 0.446E+02 -.517E+01 -.984E+01 -.444E+02 0.213E+00 0.531E+00 -.210E+00 0.354E-04 -.821E-04 0.102E-03
0.719E+01 -.210E+03 0.829E+02 -.659E+01 0.210E+03 -.814E+02 -.593E+00 0.476E+00 -.155E+01 0.110E-04 -.624E-04 -.141E-03
-.154E+02 0.220E+03 0.412E+02 0.146E+02 -.218E+03 -.436E+02 0.540E+00 -.240E+01 0.358E+01 0.158E-04 0.178E-03 0.147E-02
-.423E+01 0.204E+03 -.522E+02 0.247E+01 -.202E+03 0.514E+02 0.264E+01 -.211E+01 0.405E+00 -.414E-03 0.245E-02 0.133E-02
0.287E+02 0.175E+03 0.170E+02 -.275E+02 -.175E+03 -.161E+02 -.145E+01 -.362E+00 -.103E+01 -.543E-04 -.209E-03 0.105E-03
0.261E+02 0.130E+03 0.281E+01 -.257E+02 -.130E+03 -.357E+01 -.763E+00 -.111E+00 0.115E+01 0.354E-04 -.667E-03 0.296E-04
0.360E+01 0.159E+03 0.416E+02 -.343E+01 -.161E+03 -.422E+02 -.296E+00 0.231E+01 -.132E+00 -.266E-04 -.434E-03 0.171E-03
0.370E+01 -.407E+03 -.362E+02 -.289E+01 0.407E+03 0.310E+02 -.822E+00 -.283E-01 0.523E+01 -.672E-04 0.195E-03 -.331E-03
-.116E+02 -.400E+03 0.223E+02 0.679E+01 0.399E+03 -.190E+02 0.488E+01 0.133E+01 -.331E+01 -.195E-05 0.404E-03 0.503E-03
0.931E+01 -.295E+03 0.234E+01 -.119E+02 0.287E+03 -.182E+02 0.261E+01 0.772E+01 0.158E+02 -.332E-04 0.114E-02 -.604E-03
-.350E+02 -.287E+03 -.493E+02 0.386E+02 0.279E+03 0.659E+02 -.362E+01 0.817E+01 -.166E+02 -.509E-04 0.985E-03 0.706E-03
0.663E+02 -.386E+03 0.764E+01 -.946E+02 0.408E+03 -.162E+02 0.283E+02 -.225E+02 0.858E+01 0.979E-04 0.124E-02 0.455E-03
0.640E+02 -.469E+03 -.116E+02 -.892E+02 0.491E+03 0.223E+02 0.253E+02 -.227E+02 -.107E+02 0.524E-04 0.443E-03 0.506E-03
-.138E+01 -.511E+03 0.161E+02 0.216E+02 0.538E+03 -.318E+02 -.202E+02 -.266E+02 0.156E+02 0.356E-03 0.515E-03 -.711E-03
-.451E+02 -.401E+03 0.345E+02 0.541E+02 0.390E+03 -.639E+02 -.894E+01 0.113E+02 0.294E+02 0.294E-04 0.841E-04 0.343E-03
0.201E+02 -.442E+03 0.219E+02 -.464E+02 0.464E+03 -.253E+02 0.263E+02 -.218E+02 0.346E+01 -.356E-03 0.464E-03 -.370E-03
-.603E+01 0.276E+02 0.427E+02 0.957E+01 -.454E+02 -.627E+02 -.353E+01 0.178E+02 0.200E+02 0.576E-04 -.699E-03 -.387E-03
-.112E+02 0.554E+03 -.345E+02 0.116E+02 -.543E+03 0.695E+02 -.343E+00 -.115E+02 -.351E+02 0.719E-03 0.700E-02 -.110E-02
0.671E+02 0.622E+03 0.177E+02 -.830E+02 -.650E+03 -.335E+01 0.160E+02 0.281E+02 -.145E+02 0.964E-03 0.403E-02 -.102E-02
-.283E+02 0.577E+03 0.546E+01 0.426E+02 -.577E+03 -.379E+02 -.141E+02 0.802E+00 0.324E+02 -.319E-03 0.699E-02 0.191E-02
-.300E+02 0.571E+03 -.486E+02 0.659E+02 -.582E+03 0.530E+02 -.361E+02 0.106E+02 -.440E+01 -.140E-02 0.736E-02 -.253E-02
-.665E+02 0.586E+03 0.100E+03 0.873E+02 -.584E+03 -.133E+03 -.208E+02 -.142E+01 0.331E+02 -.892E-03 0.354E-02 -.284E-02
0.256E+01 0.559E+03 -.932E+01 -.124E+02 -.546E+03 0.400E+02 0.990E+01 -.131E+02 -.308E+02 0.111E-02 0.372E-02 0.253E-02
0.205E+02 0.608E+03 -.778E+02 -.284E+02 -.635E+03 0.993E+02 0.783E+01 0.268E+02 -.215E+02 0.539E-03 0.742E-02 0.153E-02
0.380E+02 -.418E+03 0.286E+02 -.369E+02 0.417E+03 -.278E+02 -.108E+01 0.104E+01 -.817E+00 -.109E-03 0.274E-03 0.186E-03
-.402E+00 -.262E+03 0.138E+02 0.554E+00 0.262E+03 -.139E+02 -.152E+00 0.199E+00 0.955E-01 -.815E-04 -.230E-02 0.495E-04
0.525E+02 -.658E+02 0.120E+02 -.579E+02 0.661E+02 -.129E+02 0.541E+01 -.289E+00 0.853E+00 0.679E-04 -.612E-03 0.278E-04
0.461E+02 -.913E+02 0.396E+02 -.504E+02 0.899E+02 -.427E+02 0.423E+01 0.138E+01 0.310E+01 -.903E-04 0.397E-04 0.637E-04
-.217E+02 -.866E+02 0.114E+02 0.239E+02 0.916E+02 -.124E+02 -.225E+01 -.491E+01 0.954E+00 -.679E-04 -.844E-03 -.673E-04
0.912E+01 -.152E+03 0.226E+01 -.902E+01 0.157E+03 -.212E+01 -.991E-01 -.543E+01 -.146E+00 0.764E-06 -.617E-04 0.427E-04
-.222E+02 -.483E+02 0.391E+02 0.244E+02 0.446E+02 -.425E+02 -.221E+01 0.374E+01 0.343E+01 -.390E-04 -.392E-03 0.128E-03
-.102E+02 -.607E+02 -.488E+02 0.112E+02 0.592E+02 0.540E+02 -.103E+01 0.149E+01 -.520E+01 -.335E-04 -.611E-03 -.738E-04
-.302E+02 -.583E+02 -.464E+02 0.354E+02 0.588E+02 0.524E+02 -.512E+01 -.514E+00 -.592E+01 0.484E-04 0.207E-03 0.528E-04
-.300E+02 -.857E+02 0.506E+02 0.345E+02 0.866E+02 -.567E+02 -.450E+01 -.942E+00 0.617E+01 0.346E-04 0.524E-04 -.693E-05
0.311E+02 -.883E+02 -.550E+02 -.350E+02 0.888E+02 0.617E+02 0.393E+01 -.478E+00 -.678E+01 0.120E-03 0.284E-04 -.179E-03
0.220E+01 -.152E+03 -.254E+02 -.386E+01 0.159E+03 0.288E+02 0.165E+01 -.700E+01 -.336E+01 0.466E-04 -.104E-03 0.458E-04
-.499E+02 -.744E+02 -.286E+02 0.559E+02 0.749E+02 0.331E+02 -.600E+01 -.423E+00 -.448E+01 -.142E-03 0.331E-04 -.851E-04
0.531E+01 0.329E+00 -.704E+02 -.585E+01 -.141E+00 0.772E+02 0.537E+00 -.170E+00 -.676E+01 0.140E-04 -.108E-03 -.313E-03
-.521E+00 0.174E+03 0.411E+02 0.360E+00 -.181E+03 -.453E+02 0.134E+00 0.712E+01 0.415E+01 0.134E-03 0.191E-02 0.289E-05
-.178E+02 0.917E+02 0.564E+02 0.214E+02 -.916E+02 -.625E+02 -.364E+01 -.258E+00 0.637E+01 0.615E-03 0.677E-03 -.608E-03
0.400E+02 0.155E+03 -.497E+02 -.444E+02 -.161E+03 0.539E+02 0.442E+01 0.559E+01 -.416E+01 -.174E-03 0.104E-02 0.582E-03
0.636E+02 0.127E+03 -.298E+02 -.704E+02 -.130E+03 0.328E+02 0.690E+01 0.312E+01 -.294E+01 -.814E-04 0.127E-02 -.350E-03
0.380E+02 0.162E+03 -.284E+02 -.425E+02 -.167E+03 0.318E+02 0.448E+01 0.580E+01 -.358E+01 0.159E-03 0.134E-02 -.854E-03
-.209E+02 0.175E+03 0.327E+02 0.230E+02 -.183E+03 -.359E+02 -.199E+01 0.745E+01 0.318E+01 -.449E-04 0.174E-02 0.872E-03
-.204E+02 0.987E+02 0.514E+02 0.236E+02 -.990E+02 -.582E+02 -.316E+01 0.359E+00 0.691E+01 0.526E-03 0.130E-02 -.660E-03
-.117E+03 -.723E+03 -.143E+03 0.119E+03 0.724E+03 0.145E+03 -.221E+01 -.647E+00 -.191E+01 -.445E-03 0.314E-03 -.131E-02
-.733E+00 -.753E+03 0.173E+03 0.348E+00 0.754E+03 -.176E+03 0.386E+00 -.122E+01 0.268E+01 -.354E-03 0.609E-03 0.149E-02
0.122E+03 -.763E+03 -.113E+03 -.124E+03 0.765E+03 0.114E+03 0.241E+01 -.120E+01 -.123E+01 0.686E-03 -.187E-03 -.145E-02
-.128E+03 -.725E+03 -.417E+02 0.131E+03 0.726E+03 0.431E+02 -.247E+01 -.112E+01 -.136E+01 -.543E-04 0.155E-03 0.466E-03
-----------------------------------------------------------------------------------------------
-.128E+02 -.123E+02 -.193E+02 0.284E-13 0.341E-12 0.114E-12 0.128E+02 0.124E+02 0.193E+02 0.133E-02 0.516E-01 -.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11392 11.79351 0.67608 0.016826 -0.006209 0.024824
0.02533 13.69931 4.77138 -0.067002 -0.033219 0.040387
1.91056 11.77135 2.16556 -0.025085 0.000372 0.031090
1.91082 13.78927 3.41332 0.092912 0.014053 -0.048710
0.00000 6.00516 4.68704 -0.208159 -0.039343 1.052950
1.91578 6.00516 3.44091 -0.114501 -0.311029 -0.790473
0.00000 7.85188 0.68394 0.111307 -0.432505 -0.739504
1.91578 7.85188 2.02538 -0.272078 0.515522 -0.068431
0.00000 9.78944 4.73287 0.135427 -0.285295 0.060301
1.91578 9.78944 3.39507 0.129912 -0.277663 0.012011
0.03238 11.72568 6.04341 0.035579 0.020340 -0.031275
0.02056 13.85563 10.19391 -0.010655 0.084948 0.058640
1.92259 11.78746 7.46926 -0.010254 -0.010823 0.024868
1.87912 13.79597 8.80585 0.018384 -0.031811 0.026250
1.91578 6.00516 8.85954 -0.760941 0.389344 -0.090031
0.00000 7.85188 6.10257 0.032440 0.348022 -0.282288
1.91578 7.85188 7.44401 0.179744 -0.014658 -0.310277
0.00000 9.78944 10.15150 0.458730 -0.319394 0.695384
1.91578 9.78944 8.81370 0.041326 0.056083 -0.317039
3.73571 11.71351 0.73331 0.018068 -0.001265 -0.017586
3.88255 13.77953 4.67715 -0.076218 -0.062885 -0.000448
5.79066 11.71967 2.05283 -0.017095 0.021327 0.015135
5.80974 13.66012 3.36637 0.045143 -0.023204 -0.017400
3.83155 6.00516 4.68704 0.110434 0.565120 1.037805
5.74733 6.00516 3.44091 0.193569 -0.171808 -0.727481
3.83155 7.85188 0.68394 -0.026156 0.354684 -0.159183
5.74733 7.85188 2.02538 0.156908 0.325034 -0.197914
3.83155 9.78944 4.73287 -0.169397 -0.438907 0.268731
5.74733 9.78944 3.39507 -0.131137 -0.058418 -0.005026
3.77823 11.78701 5.99353 0.043357 0.009022 0.008081
3.72326 13.73350 10.24669 -0.031311 0.011036 -0.009574
5.71703 11.67079 7.25552 -0.042636 0.002758 0.015222
5.70979 13.29620 9.03069 0.001058 0.039400 -0.022708
3.83155 6.00516 10.10567 -0.257673 -0.434282 1.169231
5.74733 6.00516 8.85954 0.887912 0.076987 -0.422647
5.74733 7.85188 7.44401 -0.235344 -0.267570 -0.086520
3.83155 9.78944 10.15150 -0.372888 -0.273960 0.397942
5.74733 9.78944 8.81370 -0.120227 0.415449 -0.701466
2.08967 16.84569 7.93350 -0.009720 0.043607 0.068081
3.95395 16.86039 5.42349 0.050629 0.043707 -0.007459
1.86397 15.21333 7.84510 -0.004166 0.037524 -0.033861
4.01991 15.23981 5.52442 0.008637 0.013849 0.022560
7.52194 15.01317 5.79597 0.006911 0.013063 0.002086
1.73641 15.15972 2.49220 -0.002827 -0.004853 0.002278
0.07326 15.30374 0.16415 -0.025904 -0.082022 -0.007080
5.83148 15.00983 2.28187 -0.003887 0.015292 -0.005936
3.70268 15.01380 0.49906 -0.013004 0.014578 0.012841
5.80695 11.75895 9.81579 0.005507 -0.061847 -0.002787
-0.12335 4.64022 5.72687 0.042481 -0.054681 -0.107615
2.02921 4.55764 2.59104 0.096163 0.105853 -0.220718
1.61803 4.48685 8.19944 0.183527 0.170274 -0.035843
3.94836 4.63681 5.64381 -0.194136 0.020694 0.048335
5.71639 4.52544 2.60827 -0.000573 -0.052269 0.158751
3.62370 4.65928 0.31633 0.044323 0.127740 -0.121939
6.16519 4.49775 8.27993 -0.019998 0.122283 -0.040978
2.40191 17.49461 6.21858 0.019856 -0.007232 -0.007993
3.97210 21.23972 5.06583 -0.000681 0.005465 0.003263
2.88943 21.29646 4.89817 -0.013862 0.005805 0.000551
1.54344 17.20023 5.58981 -0.014933 -0.007235 -0.015865
4.42122 22.22208 4.87587 0.000970 0.014415 0.000158
2.43083 18.59509 6.25519 0.002029 -0.007041 0.003773
4.40943 20.49991 4.38524 0.004124 -0.001085 -0.007419
4.17250 20.94306 6.10261 0.002804 0.002085 0.011998
0.51439 15.05536 6.52766 0.000910 -0.001904 0.002590
2.33299 15.25428 1.70727 -0.006049 -0.005247 0.017091
7.23007 15.33737 1.00931 0.036340 -0.013699 -0.055433
5.62313 15.86562 2.71899 -0.007438 0.006108 0.001798
4.50599 15.04521 1.08401 0.009191 0.010582 0.010136
5.72831 11.79656 10.81159 -0.000029 0.016739 0.032414
7.52378 3.81222 5.21720 -0.027948 -0.170529 0.026033
2.53202 4.62128 1.72784 -0.045679 -0.151756 0.269763
1.09967 3.84248 8.71205 -0.062424 0.139071 0.019352
3.10178 4.27977 5.98200 0.098257 0.068444 0.143969
5.17603 3.84944 3.05723 0.002400 0.023772 -0.152492
3.85579 3.80287 10.76352 0.093745 -0.197204 -0.002916
6.57874 4.47702 7.37539 0.013937 0.107990 0.132214
3.64886 17.30819 9.17759 -0.025452 -0.008300 -0.028386
4.01961 17.46458 3.42714 -0.000182 -0.012771 0.007127
0.42479 17.75306 8.71444 0.031813 -0.016548 -0.018983
5.61103 17.72209 6.25409 -0.035942 -0.027971 -0.016331
-----------------------------------------------------------------------------------
total drift: 0.024291 0.077906 -0.002955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6798429677 eV
energy without entropy= -425.6892290080 energy(sigma->0) = -425.68297165
d Force = 0.1619722E-01[ 0.102E-01, 0.222E-01] d Energy = 0.1618759E-01 0.962E-05
d Force =-0.2623440E+00[-0.207E+00,-0.318E+00] d Ewald =-0.2623536E+00 0.964E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.016188 1 .order -0.016197 -0.022242 -0.010152
(g-gl).g = 0.746E-01 g.g = 0.700E-01 gl.gl = 0.805E-01
g(Force) = 0.700E-01 g(Stress)= 0.000E+00 ortho = 0.639E-03
gamma = 0.92715
trial = 0.31507
opt step = 0.57966 (harmonic = 0.57966) maximal distance =0.03586065
next E = -425.684115 (d E = -0.02046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8503755E-02 (-0.5353883E+00)
number of electron 305.0000040 magnetization
augmentation part -2.5789144 magnetization
free energy = -0.425671332006E+03 energy without entropy= -0.425681093793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1351579E-01 (-0.1510651E-01)
number of electron 305.0000040 magnetization
augmentation part -2.5812811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
0.8440
free energy = -0.425684847795E+03 energy without entropy= -0.425694930903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6110140E-03 (-0.2994823E-03)
number of electron 305.0000040 magnetization
augmentation part -2.5815384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.2611 1.2611
free energy = -0.425684236781E+03 energy without entropy= -0.425694025627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1959658E-03 (-0.1633717E-03)
number of electron 305.0000040 magnetization
augmentation part -2.5809544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.0190 0.9889 0.8326
free energy = -0.425684040816E+03 energy without entropy= -0.425694158768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7024785E-04 (-0.7164202E-04)
number of electron 305.0000040 magnetization
augmentation part -2.5816145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
2.2464 0.8799 0.8862 0.8862
free energy = -0.425684111063E+03 energy without entropy= -0.425693931463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1280605E-06 (-0.1897852E-04)
number of electron 305.0000040 magnetization
augmentation part -2.5817969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.3539 1.0254 1.0254 0.7502 0.6447
free energy = -0.425684111191E+03 energy without entropy= -0.425694133189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1271943E-04 (-0.6164348E-05)
number of electron 305.0000040 magnetization
augmentation part -2.5816974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.4335 1.2281 1.2281 0.8813 0.8813 0.5998
free energy = -0.425684123911E+03 energy without entropy= -0.425694028361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1512175E-04 (-0.6537165E-06)
number of electron 305.0000040 magnetization
augmentation part -2.5816444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.5600 1.6435 0.9627 0.9627 1.2432 0.8974 0.5832
free energy = -0.425684139033E+03 energy without entropy= -0.425694056841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1749565E-04 (-0.1147634E-05)
number of electron 305.0000040 magnetization
augmentation part -2.5817130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.5308 1.3967 1.3967 0.9022 0.9022 0.9410 0.7666 0.6582
free energy = -0.425684156528E+03 energy without entropy= -0.425694105646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7040057E-05 (-0.2920297E-06)
number of electron 305.0000040 magnetization
augmentation part -2.5817130 magnetization
free energy = -0.425684163568E+03 energy without entropy= -0.425694095053E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5759 2 -88.7515 3 -88.3542 4 -88.6793 5 -88.9358
6 -88.9283 7 -88.3121 8 -88.4579 9 -88.5143 10 -88.4391
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.036 26.563 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.563 37.069 0.000 -0.001 -0.003 0.000 -0.003 -0.006
0.000 0.000 4.269 0.000 -0.000 7.959 0.000 -0.000
-0.001 -0.001 0.000 4.270 0.000 0.000 7.962 0.001
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0.000 0.000 7.959 0.000 -0.000 14.851 0.000 -0.000
-0.002 -0.003 0.000 7.962 0.001 0.000 14.855 0.001
-0.004 -0.006 -0.000 0.001 7.963 -0.000 0.001 14.858
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25155.24185-30478.64626 25692.45615 129.67357 114.60450 -213.87065
Hartree 29218.37130-25853.14235 29213.50361 58.93180 26.91794 -68.74835
E(xc) -1156.92539 -1154.06246 -1154.03776 0.34064 0.40366 -0.65295
Local -58562.59970 52303.28202-58975.01947 -166.15381 -121.80568 245.42447
n-local 1435.01861 1433.28163 1422.70966 0.35016 1.83531 -2.99989
augment -204.21280 -212.58228 -209.41612 -1.01477 -0.88802 3.58178
Kinetic 3998.85890 3818.79253 3884.50245 -22.54488 -23.17334 39.28882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1132499 -13.7166791 4.0590053 -0.4172827 -2.1056380 2.0232161
in kB 9.9891125 -10.4487790 3.0919765 -0.3178681 -1.6039849 1.5411994
external PRESSURE = 0.8774367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11381 11.79375 0.67619 0.009396 -0.012832 0.025258
0.02429 13.69990 4.77119 -0.025748 -0.053233 0.033145
1.91004 11.77130 2.16548 -0.018317 0.004126 0.033942
1.91211 13.78974 3.41251 0.065393 -0.015709 -0.020658
0.00000 6.00516 4.68704 -0.221492 -0.067274 1.083013
1.91578 6.00516 3.44091 -0.103468 -0.312932 -0.804436
0.00000 7.85188 0.68394 0.110652 -0.431827 -0.737038
1.91578 7.85188 2.02538 -0.273516 0.519354 -0.062449
0.00000 9.78944 4.73287 0.134314 -0.285195 0.061194
1.91578 9.78944 3.39507 0.128767 -0.277465 0.008901
0.03265 11.72572 6.04347 0.030018 0.024589 -0.035302
0.02008 13.85427 10.19311 0.000102 0.160162 0.104871
1.92242 11.78746 7.46934 -0.006790 -0.008290 0.026789
1.87945 13.79654 8.80590 0.006892 -0.053715 0.025929
1.91578 6.00516 8.85954 -0.759261 0.344275 -0.096361
0.00000 7.85188 6.10257 0.035774 0.345715 -0.280762
1.91578 7.85188 7.44401 0.177826 -0.011622 -0.311848
0.00000 9.78944 10.15150 0.457988 -0.318406 0.695097
1.91578 9.78944 8.81370 0.040179 0.055028 -0.315702
3.73536 11.71379 0.73329 0.015010 -0.005773 -0.018182
3.88231 13.77863 4.67645 -0.061704 -0.035730 0.020207
5.78990 11.71991 2.05280 -0.011693 0.017477 0.014221
5.81052 13.65919 3.36701 0.028533 0.012049 -0.048863
3.83155 6.00516 4.68704 0.114227 0.524861 1.067502
5.74733 6.00516 3.44091 0.207279 -0.227575 -0.754266
3.83155 7.85188 0.68394 -0.020940 0.357129 -0.160749
5.74733 7.85188 2.02538 0.152757 0.323915 -0.198703
3.83155 9.78944 4.73287 -0.168994 -0.438087 0.267958
5.74733 9.78944 3.39507 -0.130210 -0.059526 -0.007177
3.77907 11.78707 5.99450 0.031560 0.008178 0.002933
3.72280 13.73270 10.24580 -0.031807 0.078087 0.057873
5.71728 11.67132 7.25588 -0.033578 0.000599 0.023771
5.70907 13.29766 9.03097 0.007447 -0.005275 -0.017481
3.83155 6.00516 10.10567 -0.259297 -0.410066 1.152975
5.74733 6.00516 8.85954 0.925477 -0.021467 -0.485817
5.74733 7.85188 7.44401 -0.236003 -0.257028 -0.079281
3.83155 9.78944 10.15150 -0.375079 -0.274731 0.399614
5.74733 9.78944 8.81370 -0.119459 0.417806 -0.704688
2.09008 16.84570 7.93274 -0.024116 0.041557 0.086007
3.95372 16.86053 5.42418 0.071474 0.032208 -0.034411
1.86408 15.21251 7.84538 -0.002082 0.073812 -0.046202
4.02003 15.23982 5.52481 0.004364 -0.006703 0.011373
7.52207 15.01280 5.79586 0.002508 0.029133 0.013440
1.73647 15.15908 2.49289 0.000364 0.022919 -0.021499
0.07415 15.30557 0.16391 -0.057643 -0.148831 0.004408
5.83177 15.01034 2.28090 -0.009942 0.015074 0.034329
3.70181 15.01586 0.50023 0.011261 -0.047244 -0.020276
5.80476 11.75760 9.81607 0.005491 -0.019871 -0.004660
-0.12842 4.63738 5.72696 0.074374 -0.024098 -0.181166
2.03281 4.56184 2.58567 0.133161 0.095496 -0.280642
1.62737 4.48119 8.20376 0.258048 0.302942 -0.099761
3.94835 4.64363 5.65606 -0.122344 0.101583 -0.021672
5.72857 4.52071 2.60991 -0.021801 -0.001880 0.194282
3.62392 4.65997 0.31601 0.120964 -0.118337 -0.228385
6.16679 4.49940 8.26366 -0.151634 0.237821 0.276523
2.40238 17.49458 6.21762 0.012614 -0.013895 0.019097
3.97196 21.24040 5.06598 0.000711 0.003033 0.002793
2.88903 21.29701 4.89843 -0.006314 0.005373 0.001715
1.54417 17.20009 5.58961 -0.027883 -0.011748 -0.027802
4.42102 22.22306 4.87603 -0.002481 0.007079 0.001661
2.43090 18.59457 6.25481 0.002584 0.007630 0.003767
4.40946 20.50054 4.38504 0.000020 0.005364 -0.001415
4.17261 20.94357 6.10295 0.001141 0.004468 0.003767
0.51468 15.05547 6.52737 -0.000064 -0.004165 0.001468
2.33314 15.25426 1.70788 -0.006098 -0.001744 0.014526
7.23077 15.33847 1.01069 0.063505 -0.020103 -0.108235
5.62220 15.86620 2.71921 -0.000498 -0.024307 -0.013653
4.50648 15.04557 1.08496 -0.016022 0.008602 -0.009361
5.72864 11.79554 10.81257 0.001810 0.017210 0.014282
7.52879 3.81281 5.21007 -0.036536 -0.156222 0.060297
2.53700 4.62464 1.72023 -0.090875 -0.151023 0.349151
1.09681 3.84433 8.70797 -0.142115 0.048234 0.085096
3.10306 4.29188 5.99759 0.019885 0.031706 0.178356
5.17350 3.85114 3.05112 0.010151 0.025413 -0.161779
3.87216 3.80329 10.76020 0.019491 0.023321 0.115281
6.58884 4.49105 7.36946 0.103330 0.079268 -0.112185
3.64916 17.30832 9.17745 -0.032335 -0.011086 -0.035246
4.01988 17.46397 3.42689 -0.001509 -0.013569 0.014817
0.42424 17.75333 8.71448 0.049603 -0.026861 -0.030185
5.61126 17.72214 6.25361 -0.036794 -0.027154 -0.013331
-----------------------------------------------------------------------------------
total drift: 0.029897 0.088126 -0.004437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6841635684 eV
energy without entropy= -425.6940950534 energy(sigma->0) = -425.68747406
d Force = 0.4302854E-02[ 0.799E-04, 0.853E-02] d Energy = 0.4320601E-02-0.177E-04
d Force =-0.1342191E+00[-0.949E-01,-0.174E+00] d Ewald =-0.1342091E+00-0.996E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.3316130E-03 (-0.6090245E+00)
number of electron 305.0000054 magnetization
augmentation part -2.5800344 magnetization
free energy = -0.425683824915E+03 energy without entropy= -0.425693851947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1572661E-01 (-0.1737488E-01)
number of electron 305.0000054 magnetization
augmentation part -2.5796443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
0.8383
free energy = -0.425699551523E+03 energy without entropy= -0.425710120310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6143563E-03 (-0.3092744E-03)
number of electron 305.0000054 magnetization
augmentation part -2.5806127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.2824 1.2824
free energy = -0.425698937167E+03 energy without entropy= -0.425709229021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1753145E-03 (-0.1810746E-03)
number of electron 305.0000054 magnetization
augmentation part -2.5793125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.0462 0.9955 0.8183
free energy = -0.425698761853E+03 energy without entropy= -0.425709201929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7847525E-04 (-0.7299807E-04)
number of electron 305.0000054 magnetization
augmentation part -2.5794284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
2.3059 0.8602 0.9074 0.9074
free energy = -0.425698840328E+03 energy without entropy= -0.425709035873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3902460E-07 (-0.1877954E-04)
number of electron 305.0000054 magnetization
augmentation part -2.5798950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
2.3840 1.0325 1.0325 0.7667 0.6093
free energy = -0.425698840289E+03 energy without entropy= -0.425709274125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.7571736E-05 (-0.5605899E-05)
number of electron 305.0000054 magnetization
augmentation part -2.5798950 magnetization
free energy = -0.425698847861E+03 energy without entropy= -0.425709170831E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5771 2 -88.7521 3 -88.3537 4 -88.6789 5 -88.9439
6 -88.9366 7 -88.3129 8 -88.4577 9 -88.5168 10 -88.4395
11 -88.4410 12 -88.7501 13 -88.7005 14 -89.1356 15 -89.2887
16 -88.5549 17 -88.6600 18 -88.4986 19 -88.6209 20 -88.5926
21 -89.0542 22 -88.6336 23 -89.0392 24 -89.5553 25 -88.9561
26 -88.4756 27 -88.4920 28 -88.5024 29 -88.5610 30 -88.5076
31 -88.9384 32 -88.4840 33 -88.7529 34 -89.0480 35 -89.2684
36 -88.5661 37 -88.5177 38 -88.6304 39 -90.4310 40 -90.4158
41 -76.4169 42 -76.1691 43 -75.5922 44 -75.3321 45 -75.4017
46 -76.4875 47 -75.8173 48 -76.3473 49 -76.2747 50 -75.5738
51 -76.3026 52 -76.4638 53 -75.8748 54 -76.2771 55 -75.9646
56 -53.9962 57 -53.1549 58 -36.7123 59 -37.8071 60 -36.7096
61 -37.8477 62 -36.6393 63 -36.6882 64 -39.5699 65 -38.9600
66 -39.1917 67 -40.3165 68 -39.4219 69 -40.2294 70 -40.4859
71 -39.1605 72 -40.4559 73 -40.4301 74 -40.1713 75 -40.4539
76 -39.5017 77 -95.9076 78 -96.1308 79 -95.8187 80 -95.8526
E-fermi : 0.7911 XC(G=0): -5.7057 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8845 2.00000
2 -20.7555 2.00000
3 -20.7054 2.00000
4 -20.5959 2.00000
5 -20.5482 2.00000
6 -20.4911 2.00000
7 -20.4258 2.00000
8 -20.1852 2.00000
9 -20.1601 2.00000
10 -20.0947 2.00000
11 -20.0734 2.00000
12 -19.8628 2.00000
13 -19.7488 2.00000
14 -19.7228 2.00000
15 -19.5289 2.00000
16 -16.2848 2.00000
17 -16.1195 2.00000
18 -15.6070 2.00000
19 -15.5181 2.00000
20 -13.0225 2.00000
21 -12.0823 2.00000
22 -10.9815 2.00000
23 -10.5734 2.00000
24 -10.4867 2.00000
25 -10.1791 2.00000
26 -10.0255 2.00000
27 -9.8284 2.00000
28 -9.6769 2.00000
29 -9.6162 2.00000
30 -9.3801 2.00000
31 -9.3069 2.00000
32 -9.2075 2.00000
33 -9.1495 2.00000
34 -9.0741 2.00000
35 -9.0178 2.00000
36 -8.9702 2.00000
37 -8.8723 2.00000
38 -8.7663 2.00000
39 -8.7106 2.00000
40 -8.5146 2.00000
41 -8.3599 2.00000
42 -8.2915 2.00000
43 -8.2720 2.00000
44 -8.2343 2.00000
45 -8.1019 2.00000
46 -7.9463 2.00000
47 -7.6098 2.00000
48 -7.5792 2.00000
49 -7.4533 2.00000
50 -7.3295 2.00000
51 -7.2221 2.00000
52 -7.1322 2.00000
53 -7.0915 2.00000
54 -6.8453 2.00000
55 -6.6452 2.00000
56 -6.6296 2.00000
57 -6.4608 2.00000
58 -6.4488 2.00000
59 -6.3895 2.00000
60 -6.3066 2.00000
61 -6.1880 2.00000
62 -6.0814 2.00000
63 -5.9600 2.00000
64 -5.9249 2.00000
65 -5.7921 2.00000
66 -5.7567 2.00000
67 -5.6700 2.00000
68 -5.6030 2.00000
69 -5.5045 2.00000
70 -5.4643 2.00000
71 -5.3198 2.00000
72 -5.2212 2.00000
73 -5.1355 2.00000
74 -5.1025 2.00000
75 -5.0683 2.00000
76 -4.9652 2.00000
77 -4.8468 2.00000
78 -4.7033 2.00000
79 -4.5879 2.00000
80 -4.5496 2.00000
81 -4.5146 2.00000
82 -4.5080 2.00000
83 -4.4915 2.00000
84 -4.4759 2.00000
85 -4.4310 2.00000
86 -4.3525 2.00000
87 -4.3275 2.00000
88 -4.2422 2.00000
89 -4.1641 2.00000
90 -4.0847 2.00000
91 -4.0666 2.00000
92 -4.0246 2.00000
93 -4.0051 2.00000
94 -3.9327 2.00000
95 -3.8726 2.00000
96 -3.8312 2.00000
97 -3.7426 2.00000
98 -3.6761 2.00000
99 -3.6337 2.00000
100 -3.5768 2.00000
101 -3.4991 2.00000
102 -3.4354 2.00000
103 -3.4161 2.00000
104 -3.3533 2.00000
105 -3.3401 2.00000
106 -3.3109 2.00000
107 -3.2639 2.00000
108 -3.2505 2.00000
109 -3.1916 2.00000
110 -3.0957 2.00000
111 -3.0043 2.00000
112 -2.9856 2.00000
113 -2.9036 2.00000
114 -2.8386 2.00000
115 -2.7999 2.00000
116 -2.7821 2.00000
117 -2.6984 2.00000
118 -2.6778 2.00000
119 -2.5925 2.00000
120 -2.5640 2.00000
121 -2.5562 2.00000
122 -2.5477 2.00000
123 -2.4927 2.00000
124 -2.4837 2.00000
125 -2.3385 2.00000
126 -2.1859 2.00000
127 -2.1475 2.00000
128 -2.0376 2.00000
129 -1.7929 2.00000
130 -1.7089 2.00000
131 -1.6104 2.00000
132 -1.5615 2.00000
133 -1.5047 2.00000
134 -1.3469 2.00000
135 -1.3356 2.00000
136 -1.2177 2.00000
137 -1.1672 2.00000
138 -1.0930 2.00000
139 -0.9930 2.00000
140 -0.9539 2.00000
141 -0.9074 2.00000
142 -0.8510 2.00000
143 -0.7659 2.00000
144 -0.7314 2.00000
145 -0.5936 2.00000
146 -0.5519 2.00000
147 -0.4124 2.00000
148 -0.2183 2.00000
149 -0.1665 2.00000
150 0.0191 2.00000
151 0.3819 2.01373
152 0.6051 2.03247
153 0.8957 0.23529
154 1.1177 -0.04310
155 1.2829 -0.00277
156 1.5862 -0.00000
157 1.7982 -0.00000
158 1.8918 -0.00000
159 1.9551 -0.00000
160 2.0463 -0.00000
161 2.0978 -0.00000
162 2.1809 -0.00000
163 2.2262 -0.00000
164 2.2813 -0.00000
165 2.4016 -0.00000
166 2.4671 -0.00000
167 2.5753 -0.00000
168 2.7228 -0.00000
169 2.7444 -0.00000
170 2.8443 -0.00000
171 2.9237 -0.00000
172 3.0352 -0.00000
173 3.1575 -0.00000
174 3.2712 -0.00000
175 3.3235 -0.00000
176 3.3988 -0.00000
177 3.5196 -0.00000
178 3.5822 -0.00000
179 3.6464 -0.00000
180 3.7191 -0.00000
181 3.7538 -0.00000
182 3.8120 -0.00000
183 3.8414 -0.00000
184 3.8864 -0.00000
185 3.9880 -0.00000
186 4.0074 -0.00000
187 4.0985 -0.00000
188 4.1877 -0.00000
189 4.2039 -0.00000
190 4.2105 -0.00000
191 4.2569 -0.00000
192 4.3077 -0.00000
193 4.4244 -0.00000
194 4.4714 -0.00000
195 4.5796 -0.00000
196 4.6458 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8840 2.00000
2 -20.7507 2.00000
3 -20.6975 2.00000
4 -20.5971 2.00000
5 -20.5584 2.00000
6 -20.4867 2.00000
7 -20.4243 2.00000
8 -20.1885 2.00000
9 -20.1602 2.00000
10 -20.0936 2.00000
11 -20.0878 2.00000
12 -19.8613 2.00000
13 -19.7492 2.00000
14 -19.7077 2.00000
15 -19.5324 2.00000
16 -16.2671 2.00000
17 -16.1277 2.00000
18 -15.6442 2.00000
19 -15.4934 2.00000
20 -13.0230 2.00000
21 -12.0822 2.00000
22 -10.5615 2.00000
23 -10.5464 2.00000
24 -10.4116 2.00000
25 -10.1577 2.00000
26 -10.1042 2.00000
27 -9.8997 2.00000
28 -9.8159 2.00000
29 -9.6674 2.00000
30 -9.5911 2.00000
31 -9.4102 2.00000
32 -9.3414 2.00000
33 -9.2472 2.00000
34 -9.1416 2.00000
35 -9.1313 2.00000
36 -9.0774 2.00000
37 -8.9030 2.00000
38 -8.8395 2.00000
39 -8.7339 2.00000
40 -8.6671 2.00000
41 -8.4500 2.00000
42 -8.4193 2.00000
43 -8.2576 2.00000
44 -8.1924 2.00000
45 -7.9976 2.00000
46 -7.8911 2.00000
47 -7.7593 2.00000
48 -7.5043 2.00000
49 -7.3435 2.00000
50 -7.2655 2.00000
51 -7.2489 2.00000
52 -7.1764 2.00000
53 -6.9610 2.00000
54 -6.9312 2.00000
55 -6.6828 2.00000
56 -6.5865 2.00000
57 -6.4216 2.00000
58 -6.3012 2.00000
59 -6.2599 2.00000
60 -6.0388 2.00000
61 -5.9695 2.00000
62 -5.9254 2.00000
63 -5.8404 2.00000
64 -5.7047 2.00000
65 -5.6076 2.00000
66 -5.5033 2.00000
67 -5.4728 2.00000
68 -5.4240 2.00000
69 -5.3137 2.00000
70 -5.2936 2.00000
71 -5.1815 2.00000
72 -5.1033 2.00000
73 -5.0272 2.00000
74 -4.9594 2.00000
75 -4.8358 2.00000
76 -4.7720 2.00000
77 -4.6948 2.00000
78 -4.6419 2.00000
79 -4.5548 2.00000
80 -4.5328 2.00000
81 -4.5135 2.00000
82 -4.4997 2.00000
83 -4.4726 2.00000
84 -4.4687 2.00000
85 -4.4162 2.00000
86 -4.2682 2.00000
87 -4.2465 2.00000
88 -4.2161 2.00000
89 -4.1772 2.00000
90 -4.1547 2.00000
91 -4.0821 2.00000
92 -4.0460 2.00000
93 -3.9637 2.00000
94 -3.9314 2.00000
95 -3.9144 2.00000
96 -3.8761 2.00000
97 -3.8017 2.00000
98 -3.7663 2.00000
99 -3.7149 2.00000
100 -3.6172 2.00000
101 -3.5721 2.00000
102 -3.5528 2.00000
103 -3.4525 2.00000
104 -3.4325 2.00000
105 -3.3733 2.00000
106 -3.3507 2.00000
107 -3.2944 2.00000
108 -3.2537 2.00000
109 -3.2138 2.00000
110 -3.1440 2.00000
111 -3.0826 2.00000
112 -3.0253 2.00000
113 -2.9850 2.00000
114 -2.9573 2.00000
115 -2.9135 2.00000
116 -2.8456 2.00000
117 -2.7575 2.00000
118 -2.7464 2.00000
119 -2.7238 2.00000
120 -2.5591 2.00000
121 -2.5217 2.00000
122 -2.4849 2.00000
123 -2.4100 2.00000
124 -2.3591 2.00000
125 -2.3192 2.00000
126 -2.2897 2.00000
127 -2.2438 2.00000
128 -2.1643 2.00000
129 -2.1347 2.00000
130 -2.0576 2.00000
131 -2.0115 2.00000
132 -1.9170 2.00000
133 -1.7705 2.00000
134 -1.7650 2.00000
135 -1.6768 2.00000
136 -1.5637 2.00000
137 -1.4686 2.00000
138 -1.4061 2.00000
139 -1.2563 2.00000
140 -1.1187 2.00000
141 -1.0982 2.00000
142 -1.0127 2.00000
143 -0.9260 2.00000
144 -0.8732 2.00000
145 -0.8363 2.00000
146 -0.7729 2.00000
147 -0.6885 2.00000
148 -0.5988 2.00000
149 -0.5389 2.00000
150 -0.3574 2.00000
151 -0.1357 2.00000
152 0.2117 2.00033
153 0.6313 1.97958
154 1.0104 -0.06491
155 1.4492 -0.00003
156 1.6821 -0.00000
157 1.7334 -0.00000
158 1.8802 -0.00000
159 2.1976 -0.00000
160 2.2938 -0.00000
161 2.4295 -0.00000
162 2.6622 -0.00000
163 2.7712 -0.00000
164 2.8105 -0.00000
165 2.9850 -0.00000
166 3.0618 -0.00000
167 3.1670 -0.00000
168 3.2298 -0.00000
169 3.2904 -0.00000
170 3.3813 -0.00000
171 3.4781 -0.00000
172 3.4965 -0.00000
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174 3.6148 -0.00000
175 3.7284 -0.00000
176 3.7674 -0.00000
177 3.8099 -0.00000
178 3.8503 -0.00000
179 3.9602 -0.00000
180 3.9713 -0.00000
181 4.0255 -0.00000
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183 4.2035 -0.00000
184 4.2376 -0.00000
185 4.2635 -0.00000
186 4.3105 -0.00000
187 4.4784 -0.00000
188 4.4953 -0.00000
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190 4.5703 -0.00000
191 4.5963 -0.00000
192 4.6518 -0.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25167.77489-30493.12057 25703.43676 127.00455 119.00880 -217.13891
Hartree 29227.11759-25863.16153 29223.50358 58.21547 28.93242 -69.69134
E(xc) -1156.92753 -1154.09979 -1154.06686 0.33331 0.41057 -0.67951
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n-local 1434.96066 1433.19761 1422.72863 0.28805 1.90465 -2.73138
augment -204.27487 -212.51105 -209.37430 -0.98570 -0.91877 3.61320
Kinetic 3997.69068 3819.75748 3885.03568 -22.10244 -23.57944 39.94758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.2589317 -13.7477865 4.1765869 -0.3541817 -2.0270267 2.0780116
in kB 10.1000866 -10.4724753 3.1815452 -0.2698005 -1.5441021 1.5829403
external PRESSURE = 0.9363855 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.384E+01 -.407E+03 -.361E+02 -.302E+01 0.407E+03 0.309E+02 -.847E+00 -.644E-01 0.519E+01 0.576E-04 0.608E-03 0.171E-02
-.117E+02 -.400E+03 0.224E+02 0.682E+01 0.398E+03 -.191E+02 0.489E+01 0.126E+01 -.334E+01 0.545E-03 0.622E-03 0.691E-03
0.939E+01 -.295E+03 0.234E+01 -.120E+02 0.288E+03 -.182E+02 0.261E+01 0.769E+01 0.158E+02 0.168E-03 0.375E-02 0.622E-04
-.350E+02 -.287E+03 -.491E+02 0.386E+02 0.279E+03 0.657E+02 -.364E+01 0.821E+01 -.165E+02 0.762E-03 0.127E-02 0.248E-02
0.662E+02 -.386E+03 0.758E+01 -.945E+02 0.408E+03 -.161E+02 0.283E+02 -.225E+02 0.856E+01 0.485E-03 0.389E-03 0.175E-02
0.643E+02 -.469E+03 -.116E+02 -.897E+02 0.491E+03 0.223E+02 0.253E+02 -.227E+02 -.107E+02 0.897E-03 -.148E-02 -.104E-02
-.127E+01 -.511E+03 0.162E+02 0.214E+02 0.538E+03 -.319E+02 -.202E+02 -.266E+02 0.157E+02 -.580E-03 -.171E-02 -.151E-02
-.453E+02 -.401E+03 0.343E+02 0.543E+02 0.390E+03 -.636E+02 -.898E+01 0.113E+02 0.294E+02 0.248E-03 0.344E-02 -.249E-02
0.199E+02 -.442E+03 0.222E+02 -.461E+02 0.464E+03 -.257E+02 0.262E+02 -.218E+02 0.346E+01 -.143E-02 0.338E-02 0.145E-02
-.586E+01 0.273E+02 0.426E+02 0.918E+01 -.449E+02 -.626E+02 -.332E+01 0.177E+02 0.200E+02 -.553E-02 -.517E-02 0.157E-02
-.120E+02 0.555E+03 -.336E+02 0.115E+02 -.544E+03 0.684E+02 0.555E+00 -.112E+02 -.350E+02 -.658E-02 -.557E-02 -.491E-02
0.669E+02 0.621E+03 0.163E+02 -.830E+02 -.649E+03 -.183E+01 0.161E+02 0.278E+02 -.144E+02 0.155E-01 0.670E-02 -.310E-01
-.277E+02 0.579E+03 0.506E+01 0.435E+02 -.580E+03 -.365E+02 -.157E+02 0.159E+01 0.315E+02 0.308E-01 0.140E-01 0.429E-02
-.296E+02 0.569E+03 -.458E+02 0.658E+02 -.580E+03 0.501E+02 -.362E+02 0.106E+02 -.439E+01 -.753E-02 0.221E-01 0.275E-01
-.671E+02 0.586E+03 0.997E+02 0.897E+02 -.585E+03 -.132E+03 -.226E+02 -.102E+01 0.320E+02 0.212E-01 -.926E-02 0.496E-02
0.238E+01 0.560E+03 -.979E+01 -.133E+02 -.548E+03 0.401E+02 0.110E+02 -.125E+02 -.305E+02 0.665E-02 -.214E-02 -.529E-02
0.212E+02 0.608E+03 -.786E+02 -.300E+02 -.635E+03 0.993E+02 0.875E+01 0.273E+02 -.204E+02 -.138E-02 0.143E-01 -.213E-01
0.382E+02 -.418E+03 0.285E+02 -.371E+02 0.417E+03 -.277E+02 -.111E+01 0.104E+01 -.778E+00 0.124E-02 -.266E-03 0.833E-03
-.395E+00 -.262E+03 0.138E+02 0.546E+00 0.262E+03 -.139E+02 -.152E+00 0.193E+00 0.952E-01 0.532E-04 -.900E-03 0.181E-03
0.524E+02 -.658E+02 0.120E+02 -.578E+02 0.661E+02 -.129E+02 0.540E+01 -.288E+00 0.850E+00 -.964E-04 -.318E-03 -.358E-04
0.462E+02 -.913E+02 0.396E+02 -.504E+02 0.899E+02 -.427E+02 0.424E+01 0.138E+01 0.310E+01 0.118E-03 0.686E-04 0.153E-03
-.216E+02 -.866E+02 0.114E+02 0.239E+02 0.915E+02 -.124E+02 -.225E+01 -.490E+01 0.953E+00 0.370E-05 -.532E-03 -.821E-04
0.917E+01 -.152E+03 0.224E+01 -.907E+01 0.157E+03 -.209E+01 -.945E-01 -.544E+01 -.151E+00 0.125E-03 -.193E-03 0.273E-03
-.222E+02 -.484E+02 0.391E+02 0.244E+02 0.446E+02 -.425E+02 -.221E+01 0.373E+01 0.343E+01 0.152E-03 -.359E-03 -.160E-03
-.102E+02 -.607E+02 -.488E+02 0.112E+02 0.592E+02 0.540E+02 -.103E+01 0.149E+01 -.519E+01 0.659E-04 -.405E-03 0.274E-03
-.303E+02 -.583E+02 -.464E+02 0.354E+02 0.588E+02 0.524E+02 -.513E+01 -.518E+00 -.593E+01 0.114E-03 0.920E-04 0.440E-03
-.300E+02 -.857E+02 0.506E+02 0.345E+02 0.867E+02 -.568E+02 -.450E+01 -.948E+00 0.617E+01 0.492E-04 0.290E-04 -.370E-03
0.310E+02 -.884E+02 -.551E+02 -.348E+02 0.889E+02 0.618E+02 0.391E+01 -.484E+00 -.679E+01 0.447E-04 0.651E-04 -.321E-03
0.230E+01 -.152E+03 -.254E+02 -.396E+01 0.159E+03 0.288E+02 0.166E+01 -.698E+01 -.336E+01 0.210E-04 0.196E-03 -.262E-03
-.497E+02 -.742E+02 -.283E+02 0.557E+02 0.747E+02 0.327E+02 -.597E+01 -.403E+00 -.444E+01 0.395E-03 0.206E-03 0.195E-03
0.491E+01 0.239E+00 -.702E+02 -.540E+01 -.435E-01 0.769E+02 0.499E+00 -.178E+00 -.671E+01 -.213E-03 -.149E-03 0.503E-03
-.216E+01 0.173E+03 0.418E+02 0.213E+01 -.181E+03 -.460E+02 -.167E-01 0.704E+01 0.422E+01 0.943E-05 0.597E-03 -.349E-03
-.184E+02 0.920E+02 0.566E+02 0.222E+02 -.919E+02 -.631E+02 -.375E+01 -.220E+00 0.652E+01 -.208E-02 0.907E-04 0.384E-02
0.422E+02 0.154E+03 -.484E+02 -.468E+02 -.159E+03 0.524E+02 0.460E+01 0.542E+01 -.399E+01 -.134E-02 -.773E-03 0.202E-02
0.638E+02 0.126E+03 -.303E+02 -.709E+02 -.130E+03 0.336E+02 0.700E+01 0.311E+01 -.308E+01 0.690E-03 0.188E-02 0.364E-03
0.407E+02 0.161E+03 -.270E+02 -.455E+02 -.167E+03 0.304E+02 0.477E+01 0.576E+01 -.344E+01 0.405E-03 0.135E-03 -.754E-03
-.234E+02 0.174E+03 0.321E+02 0.256E+02 -.181E+03 -.350E+02 -.218E+01 0.724E+01 0.310E+01 0.155E-03 0.143E-02 0.800E-03
-.223E+02 0.965E+02 0.502E+02 0.258E+02 -.966E+02 -.571E+02 -.337E+01 0.199E+00 0.692E+01 -.919E-03 0.129E-02 0.186E-02
-.117E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.220E+01 -.642E+00 -.190E+01 -.209E-02 -.641E-04 -.210E-02
-.717E+00 -.753E+03 0.173E+03 0.328E+00 0.754E+03 -.176E+03 0.388E+00 -.121E+01 0.269E+01 0.103E-02 -.244E-02 0.106E-03
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.114E+03 0.241E+01 -.120E+01 -.123E+01 0.201E-02 -.122E-02 0.478E-03
-.129E+03 -.725E+03 -.417E+02 0.131E+03 0.726E+03 0.431E+02 -.245E+01 -.111E+01 -.134E+01 -.292E-02 -.188E-02 -.769E-03
-----------------------------------------------------------------------------------------------
-.124E+02 -.137E+02 -.194E+02 0.568E-13 -.682E-12 0.568E-13 0.124E+02 0.138E+02 0.194E+02 0.541E-01 0.458E-01 -.212E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11387 11.79376 0.67675 -0.001793 -0.010832 0.019237
0.02281 13.69954 4.77160 0.026120 -0.040156 0.018823
1.90921 11.77132 2.16601 -0.000982 0.003504 0.027373
1.91455 13.78992 3.41135 -0.000707 -0.035162 0.015213
0.00000 6.00516 4.68704 -0.230258 -0.081355 1.080164
1.91578 6.00516 3.44091 -0.079799 -0.326362 -0.842951
0.00000 7.85188 0.68394 0.110088 -0.432125 -0.735173
1.91578 7.85188 2.02538 -0.274843 0.525927 -0.055704
0.00000 9.78944 4.73287 0.134591 -0.284924 0.059381
1.91578 9.78944 3.39507 0.127276 -0.278664 0.007572
0.03346 11.72619 6.04290 0.010235 0.015034 -0.019177
0.01961 13.85577 10.19417 0.003358 0.090652 0.065181
1.92213 11.78732 7.46989 0.003562 -0.006380 0.019828
1.87989 13.79615 8.80640 -0.015208 -0.027945 0.010799
1.91578 6.00516 8.85954 -0.726807 0.420307 -0.062054
0.00000 7.85188 6.10257 0.040941 0.344515 -0.276175
1.91578 7.85188 7.44401 0.176724 -0.005621 -0.310227
0.00000 9.78944 10.15150 0.457703 -0.316151 0.694946
1.91578 9.78944 8.81370 0.038116 0.052441 -0.314399
3.73529 11.71398 0.73295 0.002186 -0.005497 -0.011736
3.88098 13.77710 4.67613 -0.014075 0.008906 0.036773
5.78894 11.72046 2.05302 -0.005391 0.007027 0.009760
5.81180 13.65848 3.36677 -0.005036 0.041162 -0.051606
3.83155 6.00516 4.68704 0.104781 0.516838 1.078650
5.74733 6.00516 3.44091 0.217300 -0.263473 -0.762490
3.83155 7.85188 0.68394 -0.017021 0.355464 -0.159123
5.74733 7.85188 2.02538 0.147520 0.323769 -0.201288
3.83155 9.78944 4.73287 -0.168911 -0.437777 0.266774
5.74733 9.78944 3.39507 -0.129292 -0.059423 -0.007850
3.78047 11.78728 5.99551 0.007162 0.001445 0.001413
3.72177 13.73329 10.24595 -0.014006 0.087153 0.077003
5.71692 11.67185 7.25665 -0.007154 -0.000972 0.020477
5.70850 13.29902 9.03094 0.010921 -0.045304 0.006539
3.83155 6.00516 10.10567 -0.253328 -0.389764 1.133761
5.74733 6.00516 8.85954 0.917184 0.020163 -0.494680
5.74733 7.85188 7.44401 -0.235258 -0.247575 -0.072698
3.83155 9.78944 10.15150 -0.376695 -0.276861 0.399188
5.74733 9.78944 8.81370 -0.118187 0.419949 -0.706881
2.09005 16.84644 7.93352 -0.018485 0.016485 0.040738
3.95475 16.86123 5.42424 0.045161 -0.018873 -0.040315
1.86414 15.21301 7.84485 -0.001741 0.056616 -0.027869
4.02022 15.23971 5.52540 0.001381 -0.020182 -0.009425
7.52224 15.01295 5.79599 -0.009744 0.024298 0.002597
1.73655 15.15886 2.49318 -0.006777 0.036853 -0.022739
0.07401 15.30474 0.16375 -0.030225 -0.097677 -0.008040
5.83188 15.01111 2.28054 -0.005754 -0.011232 0.041644
3.70114 15.01705 0.50102 0.029369 -0.062390 -0.021163
5.80270 11.75592 9.81626 0.006269 0.033386 0.004352
-0.13211 4.63415 5.72384 0.091443 -0.022854 -0.195799
2.03874 4.56769 2.57537 -0.061416 0.065862 0.067006
1.64118 4.48097 8.20627 0.055240 0.030055 0.020736
3.94616 4.65218 5.66779 -0.020203 0.149852 -0.073320
5.74022 4.51601 2.61498 0.046291 0.118935 0.141905
3.62628 4.65855 0.31163 0.140219 -0.162127 -0.227654
6.16568 4.50524 8.25248 -0.083641 0.208640 0.209236
2.40307 17.49430 6.21701 -0.007500 -0.013471 0.032198
3.97183 21.24112 5.06617 -0.001431 0.003791 0.001203
2.88851 21.29765 4.89872 0.005348 0.004367 0.003599
1.54439 17.19974 5.58891 -0.015567 -0.009445 -0.020100
4.42077 22.22415 4.87622 -0.005954 -0.001226 0.003226
2.43102 18.59419 6.25451 0.002527 0.013113 0.001573
4.40948 20.50126 4.38481 -0.004242 0.012233 0.005163
4.17274 20.94416 6.10335 -0.000607 0.006821 -0.005265
0.51496 15.05550 6.52711 0.008773 -0.003970 0.009306
2.33318 15.25420 1.70874 0.006587 0.005815 -0.004466
7.23260 15.33919 1.01013 0.034706 -0.014988 -0.061151
5.62128 15.86635 2.71917 -0.001664 -0.017986 -0.008226
4.50667 15.04609 1.08572 -0.034142 0.007041 -0.022835
5.72900 11.79483 10.81380 0.005984 0.016335 -0.014971
7.53311 3.81062 5.20409 -0.044665 -0.133476 0.082238
2.54030 4.62528 1.71890 0.072977 -0.108295 0.057288
1.09146 3.84701 8.70545 0.020511 0.235235 -0.077428
3.10467 4.30443 6.01617 -0.076401 -0.002727 0.214123
5.17118 3.85327 3.04221 -0.067838 -0.066063 -0.103997
3.88869 3.80412 10.75896 0.008187 0.046192 0.124596
6.60065 4.50634 7.36160 0.047799 0.055338 -0.048350
3.64888 17.30825 9.17669 -0.015869 -0.004621 -0.019794
4.02013 17.46313 3.42690 -0.000623 -0.008948 0.007361
0.42458 17.75312 8.71399 0.033955 -0.016323 -0.022247
5.61084 17.72171 6.25290 -0.009252 -0.012320 0.000420
-----------------------------------------------------------------------------------
total drift: 0.022205 0.083458 0.003745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.6988478607 eV
energy without entropy= -425.7091708312 energy(sigma->0) = -425.70228885
d Force = 0.1452785E-01[ 0.952E-02, 0.195E-01] d Energy = 0.1468429E-01-0.156E-03
d Force =-0.9039472E+01[-0.900E+01,-0.908E+01] d Ewald =-0.9039352E+01-0.120E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014684 1 .order -0.014528 -0.019539 -0.009516
(g-gl).g = 0.498E-01 g.g = 0.529E-01 gl.gl = 0.700E-01
g(Force) = 0.529E-01 g(Stress)= 0.000E+00 ortho = 0.302E-03
gamma = 0.71093
trial = 0.36799
opt step = 0.66670 (harmonic = 0.71739) maximal distance =0.03366178
next E = -425.702794 (d E = -0.01863)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5558857E-02 (-0.4015181E+00)
number of electron 305.0000081 magnetization
augmentation part -2.5789214 magnetization
free energy = -0.425693281432E+03 energy without entropy= -0.425703667509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1046591E-01 (-0.1154435E-01)
number of electron 305.0000080 magnetization
augmentation part -2.5788024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
0.8402
free energy = -0.425703747345E+03 energy without entropy= -0.425714589955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4048947E-03 (-0.2040541E-03)
number of electron 305.0000081 magnetization
augmentation part -2.5794349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
1.2822 1.2822
free energy = -0.425703342450E+03 energy without entropy= -0.425713946225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1048502E-03 (-0.1202012E-03)
number of electron 305.0000081 magnetization
augmentation part -2.5782393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.0325 0.9954 0.8252
free energy = -0.425703237600E+03 energy without entropy= -0.425713980984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5300963E-04 (-0.4722692E-04)
number of electron 305.0000081 magnetization
augmentation part -2.5783536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.3068 0.8521 0.9114 0.9114
free energy = -0.425703290609E+03 energy without entropy= -0.425713823341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3743724E-05 (-0.1165137E-04)
number of electron 305.0000081 magnetization
augmentation part -2.5787398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.3881 1.0344 1.0344 0.7689 0.6048
free energy = -0.425703294353E+03 energy without entropy= -0.425714026735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6635211E-05 (-0.3555649E-05)
number of electron 305.0000081 magnetization
augmentation part -2.5787398 magnetization
free energy = -0.425703300988E+03 energy without entropy= -0.425713943864E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5783 2 -88.7525 3 -88.3535 4 -88.6787 5 -88.9501
6 -88.9432 7 -88.3137 8 -88.4575 9 -88.5188 10 -88.4400
11 -88.4423 12 -88.7527 13 -88.7017 14 -89.1364 15 -89.2843
16 -88.5571 17 -88.6580 18 -88.4988 19 -88.6203 20 -88.5935
21 -89.0548 22 -88.6344 23 -89.0403 24 -89.5583 25 -88.9596
26 -88.4746 27 -88.4925 28 -88.5076 29 -88.5628 30 -88.5091
31 -88.9401 32 -88.4845 33 -88.7558 34 -89.0442 35 -89.2656
36 -88.5638 37 -88.5175 38 -88.6297 39 -90.4288 40 -90.4114
41 -76.4106 42 -76.1586 43 -75.5910 44 -75.3368 45 -75.4138
46 -76.4851 47 -75.8159 48 -76.3436 49 -76.2816 50 -75.5787
51 -76.3116 52 -76.4599 53 -75.8734 54 -76.2745 55 -75.9636
56 -53.9920 57 -53.1565 58 -36.7104 59 -37.8001 60 -36.7081
61 -37.8442 62 -36.6380 63 -36.6871 64 -39.5697 65 -38.9674
66 -39.2131 67 -40.3156 68 -39.4146 69 -40.2186 70 -40.4829
71 -39.2462 72 -40.4043 73 -40.4461 74 -40.1927 75 -40.4463
76 -39.4730 77 -95.9117 78 -96.1304 79 -95.8237 80 -95.8574
E-fermi : 0.7901 XC(G=0): -5.7066 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8733 2.00000
2 -20.7520 2.00000
3 -20.7088 2.00000
4 -20.5946 2.00000
5 -20.5496 2.00000
6 -20.4852 2.00000
7 -20.4178 2.00000
8 -20.1705 2.00000
9 -20.1651 2.00000
10 -20.0875 2.00000
11 -20.0698 2.00000
12 -19.8613 2.00000
13 -19.7804 2.00000
14 -19.7417 2.00000
15 -19.5386 2.00000
16 -16.2891 2.00000
17 -16.1253 2.00000
18 -15.6122 2.00000
19 -15.5244 2.00000
20 -13.0167 2.00000
21 -12.0805 2.00000
22 -10.9823 2.00000
23 -10.5702 2.00000
24 -10.4883 2.00000
25 -10.1815 2.00000
26 -10.0238 2.00000
27 -9.8260 2.00000
28 -9.6752 2.00000
29 -9.6156 2.00000
30 -9.3768 2.00000
31 -9.3061 2.00000
32 -9.2102 2.00000
33 -9.1549 2.00000
34 -9.0669 2.00000
35 -9.0179 2.00000
36 -8.9769 2.00000
37 -8.8725 2.00000
38 -8.7716 2.00000
39 -8.7117 2.00000
40 -8.5154 2.00000
41 -8.3618 2.00000
42 -8.2967 2.00000
43 -8.2741 2.00000
44 -8.2398 2.00000
45 -8.1021 2.00000
46 -7.9478 2.00000
47 -7.6109 2.00000
48 -7.5846 2.00000
49 -7.4556 2.00000
50 -7.3347 2.00000
51 -7.2237 2.00000
52 -7.1330 2.00000
53 -7.0927 2.00000
54 -6.8471 2.00000
55 -6.6445 2.00000
56 -6.6233 2.00000
57 -6.4618 2.00000
58 -6.4485 2.00000
59 -6.3904 2.00000
60 -6.3068 2.00000
61 -6.1867 2.00000
62 -6.0823 2.00000
63 -5.9617 2.00000
64 -5.9270 2.00000
65 -5.7927 2.00000
66 -5.7560 2.00000
67 -5.6718 2.00000
68 -5.6009 2.00000
69 -5.5034 2.00000
70 -5.4634 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.037 26.563 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.563 37.070 0.000 -0.001 -0.003 0.000 -0.003 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25177.97797-30504.99248 25712.38023 124.76616 122.60322 -219.67734
Hartree 29234.16521-25871.28800 29231.61117 57.63123 30.57093 -70.46611
E(xc) -1156.92535 -1154.12614 -1154.08695 0.32711 0.41633 -0.70020
Local -58598.51482 52346.03250-59013.85894 -160.58443 -132.65549 251.39979
n-local 1434.92477 1433.13384 1422.76564 0.24673 1.96019 -2.52185
augment -204.33017 -212.45308 -209.34327 -0.96123 -0.94337 3.63673
Kinetic 3996.70193 3820.54065 3885.44550 -21.72878 -23.91389 40.45259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.3600169 -13.7922128 4.2738736 -0.3032189 -1.9620750 2.1236144
in kB 10.1770890 -10.5063173 3.2556540 -0.2309792 -1.4946248 1.6176786
external PRESSURE = 0.9754752 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11392 11.79377 0.67720 -0.010518 -0.009883 0.015937
0.02160 13.69924 4.77192 0.068684 -0.028809 0.008783
1.90853 11.77134 2.16644 0.011473 0.002945 0.022781
1.91653 13.79007 3.41041 -0.050176 -0.051991 0.042725
0.00000 6.00516 4.68704 -0.237476 -0.093127 1.077680
1.91578 6.00516 3.44091 -0.060347 -0.339150 -0.875367
0.00000 7.85188 0.68394 0.109535 -0.432327 -0.733539
1.91578 7.85188 2.02538 -0.275883 0.531148 -0.050364
0.00000 9.78944 4.73287 0.134783 -0.284707 0.058019
1.91578 9.78944 3.39507 0.126071 -0.279674 0.006607
0.03411 11.72658 6.04244 -0.005824 0.009520 -0.006954
0.01922 13.85698 10.19504 0.008056 0.032752 0.030223
1.92190 11.78721 7.47034 0.012436 -0.005540 0.015705
1.88025 13.79583 8.80681 -0.033684 -0.006813 -0.002324
1.91578 6.00516 8.85954 -0.701262 0.482220 -0.034363
0.00000 7.85188 6.10257 0.045076 0.343614 -0.272411
1.91578 7.85188 7.44401 0.175805 -0.000685 -0.308898
0.00000 9.78944 10.15150 0.457421 -0.314346 0.694838
1.91578 9.78944 8.81370 0.036403 0.050338 -0.313289
3.73523 11.71412 0.73267 -0.008183 -0.005327 -0.006517
3.87990 13.77587 4.67586 0.024336 0.045564 0.050125
5.78816 11.72091 2.05320 0.002480 -0.002007 0.004588
5.81284 13.65790 3.36657 -0.034785 0.064176 -0.053391
3.83155 6.00516 4.68704 0.097128 0.507755 1.089475
5.74733 6.00516 3.44091 0.226022 -0.292850 -0.769411
3.83155 7.85188 0.68394 -0.013835 0.354198 -0.157746
5.74733 7.85188 2.02538 0.143182 0.323685 -0.203325
3.83155 9.78944 4.73287 -0.168839 -0.437576 0.265964
5.74733 9.78944 3.39507 -0.128622 -0.059343 -0.008365
3.78161 11.78745 5.99633 -0.013459 -0.005404 0.000087
3.72094 13.73377 10.24607 -0.005290 0.095228 0.089337
5.71663 11.67228 7.25728 0.015235 -0.002720 0.018537
5.70804 13.30012 9.03092 0.014344 -0.078216 0.025670
3.83155 6.00516 10.10567 -0.248558 -0.373083 1.118194
5.74733 6.00516 8.85954 0.910869 0.052739 -0.501826
5.74733 7.85188 7.44401 -0.234683 -0.239828 -0.067221
3.83155 9.78944 10.15150 -0.378012 -0.278670 0.398923
5.74733 9.78944 8.81370 -0.117192 0.421655 -0.708558
2.09003 16.84705 7.93415 -0.012429 -0.002965 0.005067
3.95559 16.86180 5.42430 0.020838 -0.059366 -0.045187
1.86420 15.21342 7.84441 -0.001454 0.043001 -0.012786
4.02038 15.23962 5.52588 -0.001112 -0.030989 -0.026066
7.52237 15.01308 5.79609 -0.020029 0.020167 -0.006050
1.73661 15.15869 2.49342 -0.012805 0.048095 -0.023659
0.07390 15.30406 0.16362 -0.007555 -0.055164 -0.018526
5.83197 15.01174 2.28026 -0.002288 -0.032598 0.046957
3.70060 15.01801 0.50166 0.043285 -0.073904 -0.021674
5.80102 11.75455 9.81641 0.007361 0.075540 0.011608
-0.13511 4.63153 5.72130 0.106900 -0.022344 -0.208128
2.04355 4.57245 2.56701 -0.228957 0.046202 0.363636
1.65238 4.48079 8.20830 -0.115867 -0.187890 0.113195
3.94439 4.65912 5.67731 0.059986 0.189501 -0.116695
5.74969 4.51218 2.61910 0.095431 0.208600 0.108024
3.62820 4.65739 0.30808 0.159157 -0.205245 -0.229204
6.16478 4.50998 8.24341 -0.023104 0.188467 0.151263
2.40363 17.49407 6.21652 -0.023326 -0.013255 0.042232
3.97173 21.24171 5.06632 -0.002821 0.003465 -0.000059
2.88810 21.29817 4.89896 0.014744 0.003508 0.005163
1.54456 17.19946 5.58834 -0.005568 -0.007692 -0.013831
4.42057 22.22504 4.87637 -0.008778 -0.007928 0.004559
2.43111 18.59389 6.25427 0.002496 0.017431 -0.000161
4.40950 20.50184 4.38463 -0.007628 0.017632 0.010375
4.17284 20.94464 6.10367 -0.002032 0.008659 -0.012395
0.51519 15.05553 6.52689 0.015965 -0.003873 0.015719
2.33321 15.25416 1.70944 0.016952 0.011888 -0.019865
7.23408 15.33978 1.00967 0.011146 -0.010738 -0.022279
5.62052 15.86647 2.71915 -0.002690 -0.012929 -0.003640
4.50683 15.04651 1.08635 -0.048497 0.005712 -0.033374
5.72928 11.79425 10.81479 0.009300 0.015571 -0.038462
7.53661 3.80885 5.19924 -0.051636 -0.113476 0.101470
2.54298 4.62580 1.71781 0.215687 -0.074899 -0.193278
1.08712 3.84918 8.70340 0.159696 0.383938 -0.206423
3.10599 4.31461 6.03125 -0.152892 -0.029731 0.243496
5.16929 3.85501 3.03498 -0.126306 -0.130325 -0.065857
3.90211 3.80479 10.75795 -0.003449 0.071528 0.135022
6.61024 4.51875 7.35521 -0.002018 0.033931 0.009067
3.64866 17.30820 9.17608 -0.003331 0.000529 -0.007591
4.02033 17.46245 3.42691 0.000662 -0.005013 0.001408
0.42486 17.75295 8.71359 0.021246 -0.008130 -0.015002
5.61049 17.72135 6.25233 0.013006 -0.000370 0.011597
-----------------------------------------------------------------------------------
total drift: 0.018429 0.084549 0.005004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7033009883 eV
energy without entropy= -425.7139438641 energy(sigma->0) = -425.70684861
d Force = 0.4312549E-02[ 0.900E-03, 0.772E-02] d Energy = 0.4453128E-02-0.141E-03
d Force =-0.7274686E+01[-0.725E+01,-0.730E+01] d Ewald =-0.7274611E+01-0.748E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1663156E-03 (-0.6392077E+00)
number of electron 305.0000108 magnetization
augmentation part -2.5780973 magnetization
free energy = -0.425703460669E+03 energy without entropy= -0.425716329294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1647813E-01 (-0.1811711E-01)
number of electron 305.0000108 magnetization
augmentation part -2.5751161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
0.8438
free energy = -0.425719938798E+03 energy without entropy= -0.425732005784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7227918E-03 (-0.2312614E-03)
number of electron 305.0000108 magnetization
augmentation part -2.5750677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
1.0641 1.8709
free energy = -0.425719216007E+03 energy without entropy= -0.425731258663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7695328E-04 (-0.3042011E-03)
number of electron 305.0000108 magnetization
augmentation part -2.5742770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.9940 0.9902 0.8239
free energy = -0.425719139053E+03 energy without entropy= -0.425730975260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4294133E-04 (-0.8358894E-04)
number of electron 305.0000108 magnetization
augmentation part -2.5742852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
2.3545 0.8832 1.0839 1.0839
free energy = -0.425719181995E+03 energy without entropy= -0.425731155481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1798731E-04 (-0.3977552E-04)
number of electron 305.0000108 magnetization
augmentation part -2.5746376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.3607 1.0176 1.0176 0.8462 0.8462
free energy = -0.425719199982E+03 energy without entropy= -0.425731086020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2636749E-05 (-0.3505104E-05)
number of electron 305.0000108 magnetization
augmentation part -2.5746376 magnetization
free energy = -0.425719202619E+03 energy without entropy= -0.425731170660E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5745 2 -88.7484 3 -88.3490 4 -88.6756 5 -88.9491
6 -88.9382 7 -88.3090 8 -88.4507 9 -88.5169 10 -88.4355
11 -88.4397 12 -88.7488 13 -88.6991 14 -89.1328 15 -89.2788
16 -88.5543 17 -88.6520 18 -88.4942 19 -88.6156 20 -88.5893
21 -89.0512 22 -88.6293 23 -89.0363 24 -89.5551 25 -88.9552
26 -88.4707 27 -88.4873 28 -88.5085 29 -88.5598 30 -88.5059
31 -88.9367 32 -88.4793 33 -88.7505 34 -89.0419 35 -89.2571
36 -88.5550 37 -88.5140 38 -88.6237 39 -90.4190 40 -90.4081
41 -76.3981 42 -76.1533 43 -75.5829 44 -75.3345 45 -75.4332
46 -76.4869 47 -75.8274 48 -76.3369 49 -76.2937 50 -75.5891
51 -76.3205 52 -76.4668 53 -75.8844 54 -76.2863 55 -75.9742
56 -53.9836 57 -53.1582 58 -36.7116 59 -37.7848 60 -36.7093
61 -37.8318 62 -36.6399 63 -36.6883 64 -39.5553 65 -38.9709
66 -39.2465 67 -40.3209 68 -39.4330 69 -40.2129 70 -40.5017
71 -39.2268 72 -40.4695 73 -40.3920 74 -40.1660 75 -40.5373
76 -39.4280 77 -95.9138 78 -96.1340 79 -95.8281 80 -95.8603
E-fermi : 0.7951 XC(G=0): -5.7066 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.7024 2.00000
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120 -2.5620 2.00000
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128 -2.0330 2.00000
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133 -1.5056 2.00000
134 -1.3440 2.00000
135 -1.3323 2.00000
136 -1.2138 2.00000
137 -1.1640 2.00000
138 -1.0889 2.00000
139 -0.9900 2.00000
140 -0.9516 2.00000
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142 -0.8450 2.00000
143 -0.7608 2.00000
144 -0.7221 2.00000
145 -0.5885 2.00000
146 -0.5491 2.00000
147 -0.4109 2.00000
148 -0.2174 2.00000
149 -0.1623 2.00000
150 0.0249 2.00000
151 0.3893 2.01455
152 0.6082 2.03378
153 0.9007 0.22987
154 1.1149 -0.04622
155 1.2879 -0.00272
156 1.5895 -0.00000
157 1.8041 -0.00000
158 1.8944 -0.00000
159 1.9606 -0.00000
160 2.0494 -0.00000
161 2.1002 -0.00000
162 2.1843 -0.00000
163 2.2306 -0.00000
164 2.2878 -0.00000
165 2.4047 -0.00000
166 2.4699 -0.00000
167 2.5810 -0.00000
168 2.7254 -0.00000
169 2.7499 -0.00000
170 2.8482 -0.00000
171 2.9282 -0.00000
172 3.0329 -0.00000
173 3.1569 -0.00000
174 3.2738 -0.00000
175 3.3255 -0.00000
176 3.4053 -0.00000
177 3.5259 -0.00000
178 3.5855 -0.00000
179 3.6477 -0.00000
180 3.7254 -0.00000
181 3.7557 -0.00000
182 3.8170 -0.00000
183 3.8429 -0.00000
184 3.8907 -0.00000
185 3.9889 -0.00000
186 4.0124 -0.00000
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188 4.1918 -0.00000
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190 4.2162 -0.00000
191 4.2616 -0.00000
192 4.3133 -0.00000
193 4.4297 -0.00000
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195 4.5839 -0.00000
196 4.6463 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8660 2.00000
2 -20.7540 2.00000
3 -20.6913 2.00000
4 -20.6210 2.00000
5 -20.5942 2.00000
6 -20.5151 2.00000
7 -20.4027 2.00000
8 -20.1678 2.00000
9 -20.1630 2.00000
10 -20.1025 2.00000
11 -20.0898 2.00000
12 -19.8478 2.00000
13 -19.7850 2.00000
14 -19.7576 2.00000
15 -19.5456 2.00000
16 -16.2763 2.00000
17 -16.1409 2.00000
18 -15.6546 2.00000
19 -15.5058 2.00000
20 -13.0028 2.00000
21 -12.0816 2.00000
22 -10.5587 2.00000
23 -10.5419 2.00000
24 -10.4072 2.00000
25 -10.1584 2.00000
26 -10.1038 2.00000
27 -9.9062 2.00000
28 -9.8201 2.00000
29 -9.6676 2.00000
30 -9.5855 2.00000
31 -9.4094 2.00000
32 -9.3400 2.00000
33 -9.2469 2.00000
34 -9.1410 2.00000
35 -9.1334 2.00000
36 -9.0772 2.00000
37 -8.9084 2.00000
38 -8.8381 2.00000
39 -8.7658 2.00000
40 -8.6762 2.00000
41 -8.4600 2.00000
42 -8.4283 2.00000
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44 -8.1985 2.00000
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149 -0.5323 2.00000
150 -0.3521 2.00000
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152 0.2084 2.00027
153 0.6343 1.98212
154 1.0160 -0.06569
155 1.4540 -0.00003
156 1.6847 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25193.27099-30517.64474 25723.41291 121.48108 128.12432 -221.63194
Hartree 29247.82660-25884.42742 29244.62915 56.77018 32.93214 -71.07345
E(xc) -1156.96958 -1154.22066 -1154.17544 0.32139 0.41892 -0.71987
Local -58626.48014 52371.84784-59039.02862 -156.90769 -139.89540 253.56110
n-local 1434.77163 1433.23920 1422.88961 0.19296 2.08474 -2.40666
augment -204.37102 -212.39300 -209.25319 -0.93093 -0.97873 3.65763
Kinetic 3995.73292 3821.38589 3886.52474 -21.35577 -24.27502 40.97710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1418951 -12.8523870 4.3596508 -0.4287852 -1.5890426 2.3639048
in kB 10.0109331 -9.7903982 3.3209954 -0.3266302 -1.2104646 1.8007215
external PRESSURE = 1.1805101 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.388E+00 -.262E+03 0.138E+02 0.536E+00 0.262E+03 -.139E+02 -.150E+00 0.194E+00 0.944E-01 0.165E-03 0.911E-03 -.724E-03
0.524E+02 -.658E+02 0.120E+02 -.578E+02 0.661E+02 -.128E+02 0.540E+01 -.287E+00 0.848E+00 -.127E-04 0.160E-03 -.256E-03
0.461E+02 -.913E+02 0.396E+02 -.503E+02 0.899E+02 -.427E+02 0.422E+01 0.138E+01 0.309E+01 -.797E-04 0.106E-03 -.256E-04
-.216E+02 -.865E+02 0.114E+02 0.239E+02 0.914E+02 -.123E+02 -.224E+01 -.490E+01 0.951E+00 0.155E-04 0.370E-04 -.255E-03
0.919E+01 -.152E+03 0.227E+01 -.910E+01 0.157E+03 -.213E+01 -.914E-01 -.543E+01 -.150E+00 0.187E-04 0.240E-03 0.293E-03
-.222E+02 -.484E+02 0.391E+02 0.244E+02 0.447E+02 -.425E+02 -.221E+01 0.372E+01 0.343E+01 0.136E-03 0.399E-04 -.418E-03
-.102E+02 -.607E+02 -.487E+02 0.112E+02 0.592E+02 0.539E+02 -.103E+01 0.149E+01 -.518E+01 0.921E-04 0.107E-03 0.108E-03
-.303E+02 -.583E+02 -.463E+02 0.354E+02 0.588E+02 0.523E+02 -.513E+01 -.512E+00 -.591E+01 0.910E-04 0.119E-03 0.412E-03
-.301E+02 -.858E+02 0.506E+02 0.346E+02 0.867E+02 -.568E+02 -.452E+01 -.947E+00 0.618E+01 -.465E-03 0.408E-03 0.827E-04
0.310E+02 -.888E+02 -.555E+02 -.350E+02 0.893E+02 0.624E+02 0.393E+01 -.516E+00 -.686E+01 -.558E-03 0.182E-03 0.522E-03
0.242E+01 -.152E+03 -.254E+02 -.410E+01 0.159E+03 0.288E+02 0.168E+01 -.698E+01 -.336E+01 0.824E-04 0.519E-04 -.634E-03
-.498E+02 -.743E+02 -.283E+02 0.557E+02 0.747E+02 0.327E+02 -.598E+01 -.404E+00 -.444E+01 0.106E-02 0.310E-03 0.502E-03
0.456E+01 0.189E+00 -.701E+02 -.502E+01 0.116E-01 0.768E+02 0.467E+00 -.183E+00 -.669E+01 -.111E-03 -.118E-03 -.711E-03
-.323E+01 0.174E+03 0.418E+02 0.329E+01 -.181E+03 -.460E+02 -.113E+00 0.705E+01 0.423E+01 -.113E-03 0.141E-02 -.960E-04
-.193E+02 0.928E+02 0.567E+02 0.233E+02 -.928E+02 -.634E+02 -.386E+01 -.135E+00 0.662E+01 -.704E-03 -.231E-03 0.255E-02
0.447E+02 0.153E+03 -.474E+02 -.495E+02 -.158E+03 0.511E+02 0.484E+01 0.529E+01 -.388E+01 -.126E-02 -.578E-03 0.142E-02
0.629E+02 0.126E+03 -.310E+02 -.698E+02 -.129E+03 0.343E+02 0.687E+01 0.304E+01 -.320E+01 -.679E-03 0.121E-02 0.257E-03
0.430E+02 0.160E+03 -.248E+02 -.480E+02 -.166E+03 0.279E+02 0.498E+01 0.568E+01 -.319E+01 -.123E-02 -.150E-02 0.804E-03
-.258E+02 0.174E+03 0.314E+02 0.283E+02 -.182E+03 -.345E+02 -.244E+01 0.737E+01 0.309E+01 0.449E-03 0.164E-02 0.106E-02
-.236E+02 0.948E+02 0.480E+02 0.269E+02 -.949E+02 -.545E+02 -.342E+01 0.928E-01 0.664E+01 -.169E-02 0.782E-03 0.272E-02
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.217E+01 -.627E+00 -.186E+01 -.159E-02 0.920E-03 0.911E-03
-.633E+00 -.753E+03 0.173E+03 0.239E+00 0.754E+03 -.176E+03 0.396E+00 -.120E+01 0.266E+01 0.109E-02 -.833E-03 -.292E-02
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.114E+03 0.237E+01 -.118E+01 -.120E+01 0.227E-02 -.504E-03 0.224E-02
-.129E+03 -.725E+03 -.419E+02 0.131E+03 0.726E+03 0.433E+02 -.240E+01 -.108E+01 -.132E+01 -.111E-02 -.634E-05 -.241E-03
-----------------------------------------------------------------------------------------------
-.117E+02 -.156E+02 -.195E+02 0.568E-13 0.102E-11 -.497E-13 0.117E+02 0.157E+02 0.195E+02 0.453E-01 -.266E-02 -.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11379 11.79361 0.67803 -0.015861 -0.004833 0.010342
0.02134 13.69838 4.77248 0.083017 0.001464 -0.005700
1.90790 11.77141 2.16736 0.023941 -0.002104 0.009647
1.91808 13.78935 3.41001 -0.088699 -0.027658 0.048210
0.00000 6.00516 4.68704 -0.239116 -0.082144 1.050210
1.91578 6.00516 3.44091 -0.053769 -0.268367 -0.859686
0.00000 7.85188 0.68394 0.108643 -0.433173 -0.732354
1.91578 7.85188 2.02538 -0.276996 0.536966 -0.044229
0.00000 9.78944 4.73287 0.135474 -0.284971 0.055528
1.91578 9.78944 3.39507 0.125506 -0.281837 0.006948
0.03481 11.72721 6.04175 -0.017098 -0.005056 0.013978
0.01889 13.85904 10.19663 0.007546 -0.077593 -0.039308
1.92183 11.78697 7.47116 0.018107 -0.003063 0.004218
1.88011 13.79533 8.80727 -0.041887 0.030033 -0.012713
1.91578 6.00516 8.85954 -0.681177 0.513197 -0.015838
0.00000 7.85188 6.10257 0.047749 0.338580 -0.264951
1.91578 7.85188 7.44401 0.175441 0.003340 -0.309373
0.00000 9.78944 10.15150 0.456165 -0.312194 0.695593
1.91578 9.78944 8.81370 0.034071 0.045993 -0.309793
3.73501 11.71421 0.73221 -0.018448 -0.001083 0.003002
3.87900 13.77515 4.67642 0.057830 0.051357 0.038914
5.78725 11.72142 2.05350 0.008074 -0.009146 -0.000321
5.81350 13.65832 3.36540 -0.053551 0.051607 -0.018220
3.83155 6.00516 4.68704 0.077785 0.566504 1.051830
5.74733 6.00516 3.44091 0.238564 -0.255375 -0.736134
3.83155 7.85188 0.68394 -0.011465 0.349350 -0.152292
5.74733 7.85188 2.02538 0.138596 0.324523 -0.204945
3.83155 9.78944 4.73287 -0.168481 -0.439010 0.265287
5.74733 9.78944 3.39507 -0.129238 -0.058159 -0.008523
3.78276 11.78757 5.99734 -0.029246 -0.013229 -0.000947
3.71984 13.73602 10.24778 0.015324 0.036925 0.037557
5.71654 11.67276 7.25838 0.035797 -0.005005 0.010635
5.70772 13.30010 9.03134 0.010113 -0.071483 0.046701
3.83155 6.00516 10.10567 -0.238235 -0.358592 1.087092
5.74733 6.00516 8.85954 0.878832 0.180830 -0.474358
5.74733 7.85188 7.44401 -0.233578 -0.226551 -0.059396
3.83155 9.78944 10.15150 -0.379506 -0.280819 0.395644
5.74733 9.78944 8.81370 -0.114609 0.419674 -0.712272
2.08979 16.84774 7.93501 -0.000182 -0.019272 -0.041633
3.95699 16.86146 5.42357 -0.022865 -0.073315 -0.020244
1.86423 15.21467 7.84366 -0.004823 -0.005137 0.011195
4.02055 15.23896 5.52600 0.000192 -0.023447 -0.028120
7.52219 15.01359 5.79611 -0.007902 0.003726 -0.002640
1.73646 15.15931 2.49330 -0.012785 0.025929 -0.006258
0.07363 15.30227 0.16313 0.022976 0.038041 -0.010887
5.83205 15.01193 2.28073 0.001378 -0.027896 0.026136
3.70071 15.01790 0.50207 0.021279 -0.029285 -0.001258
5.79910 11.75421 9.81680 0.010340 0.085539 0.009922
-0.13691 4.62793 5.71454 0.112981 0.007092 -0.135039
2.04541 4.57907 2.56317 -0.151705 -0.035967 0.215155
1.66407 4.47727 8.21278 -0.002110 -0.046877 -0.023730
3.94327 4.67094 5.68692 -0.120192 0.041694 0.012304
5.76294 4.51117 2.62604 -0.015583 0.045675 0.133370
3.63335 4.65238 0.29971 0.048941 0.056186 -0.045528
6.16328 4.51910 8.23496 0.124674 0.074573 -0.056254
2.40391 17.49356 6.21666 -0.024246 -0.005974 0.022297
3.97156 21.24249 5.06651 -0.002340 0.005535 0.001124
2.88785 21.29887 4.89933 0.015953 0.002675 0.005458
1.54468 17.19898 5.58740 0.011226 -0.003420 0.001555
4.42017 22.22598 4.87664 -0.009082 -0.009128 0.004655
2.43127 18.59382 6.25397 0.002752 0.005520 -0.002487
4.40938 20.50287 4.38459 -0.007974 0.017177 0.010733
4.17293 20.94538 6.10385 -0.002644 0.008450 -0.014185
0.51576 15.05550 6.52690 0.005405 -0.002547 0.003528
2.33355 15.25431 1.70995 0.020474 0.014980 -0.025812
7.23608 15.34031 1.00873 -0.018296 -0.003572 0.030777
5.61956 15.86639 2.71905 -0.003980 -0.003403 0.003318
4.50617 15.04712 1.08652 -0.026777 0.006323 -0.017559
5.72980 11.79382 10.81533 0.010278 0.016776 -0.036790
7.53998 3.80469 5.19508 -0.055714 -0.135520 0.075923
2.55005 4.62512 1.71310 0.144832 -0.062449 -0.080640
1.08461 3.85858 8.69726 0.019911 0.208299 -0.094697
3.10491 4.32655 6.05398 0.038450 0.060942 0.152248
5.16476 3.85484 3.02497 -0.030087 -0.014298 -0.132592
3.91847 3.80687 10.75909 0.087430 -0.201345 0.001177
6.62194 4.53453 7.34756 -0.108735 0.005785 0.167533
3.64833 17.30814 9.17519 0.014479 0.007599 0.010857
4.02058 17.46152 3.42694 0.002215 -0.000092 -0.011603
0.42557 17.75260 8.71284 -0.005202 0.008622 0.000018
5.61030 17.72092 6.25183 0.031447 0.006909 0.018691
-----------------------------------------------------------------------------------
total drift: 0.021119 0.095956 0.004243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7192026187 eV
energy without entropy= -425.7311706599 energy(sigma->0) = -425.72319197
d Force = 0.1574771E-01[ 0.969E-02, 0.218E-01] d Energy = 0.1590163E-01-0.154E-03
d Force =-0.1367337E+02[-0.136E+02,-0.137E+02] d Ewald =-0.1367345E+02 0.774E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015902 1 .order -0.015748 -0.021808 -0.009687
(g-gl).g = 0.531E-01 g.g = 0.569E-01 gl.gl = 0.529E-01
g(Force) = 0.569E-01 g(Stress)= 0.000E+00 ortho = 0.301E-02
gamma = 1.00458
trial = 0.36395
opt step = 0.62135 (harmonic = 0.65483) maximal distance =0.03881431
next E = -425.722683 (d E = -0.01938)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.3926924E-02 (-0.3194342E+00)
number of electron 305.0000109 magnetization
augmentation part -2.5743126 magnetization
free energy = -0.425715273058E+03 energy without entropy= -0.425728757408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.8231370E-02 (-0.9084022E-02)
number of electron 305.0000109 magnetization
augmentation part -2.5724004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
0.8507
free energy = -0.425723504428E+03 energy without entropy= -0.425736503026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3402029E-03 (-0.1188536E-03)
number of electron 305.0000109 magnetization
augmentation part -2.5722612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
1.0673 1.8511
free energy = -0.425723164225E+03 energy without entropy= -0.425736073057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2928506E-04 (-0.1474855E-03)
number of electron 305.0000109 magnetization
augmentation part -2.5715073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.0076 0.9802 0.8424
free energy = -0.425723134940E+03 energy without entropy= -0.425735962696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2663223E-04 (-0.4089163E-04)
number of electron 305.0000109 magnetization
augmentation part -2.5715356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.3817 0.8884 1.0967 1.0967
free energy = -0.425723161572E+03 energy without entropy= -0.425736028499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1285126E-04 (-0.1955089E-04)
number of electron 305.0000109 magnetization
augmentation part -2.5718389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
2.3520 0.9157 0.9157 1.0017 1.0017
free energy = -0.425723174424E+03 energy without entropy= -0.425736042260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2394456E-05 (-0.1591569E-05)
number of electron 305.0000109 magnetization
augmentation part -2.5718389 magnetization
free energy = -0.425723176818E+03 energy without entropy= -0.425736033588E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5716 2 -88.7452 3 -88.3456 4 -88.6732 5 -88.9488
6 -88.9352 7 -88.3056 8 -88.4461 9 -88.5155 10 -88.4321
11 -88.4377 12 -88.7461 13 -88.6972 14 -89.1301 15 -89.2751
16 -88.5526 17 -88.6478 18 -88.4908 19 -88.6122 20 -88.5862
21 -89.0484 22 -88.6254 23 -89.0334 24 -89.5539 25 -88.9527
26 -88.4681 27 -88.4838 28 -88.5083 29 -88.5575 30 -88.5034
31 -88.9341 32 -88.4755 33 -88.7467 34 -89.0405 35 -89.2514
36 -88.5490 37 -88.5115 38 -88.6193 39 -90.4119 40 -90.4053
41 -76.3895 42 -76.1490 43 -75.5771 44 -75.3334 45 -75.4466
46 -76.4885 47 -75.8352 48 -76.3329 49 -76.3032 50 -75.5961
51 -76.3271 52 -76.4700 53 -75.8907 54 -76.2954 55 -75.9830
56 -53.9772 57 -53.1591 58 -36.7121 59 -37.7734 60 -36.7098
61 -37.8224 62 -36.6408 63 -36.6887 64 -39.5447 65 -38.9735
66 -39.2703 67 -40.3247 68 -39.4462 69 -40.2089 70 -40.5155
71 -39.2125 72 -40.5137 73 -40.3533 74 -40.1430 75 -40.6036
76 -39.3963 77 -95.9151 78 -96.1362 79 -95.8309 80 -95.8618
E-fermi : 0.7986 XC(G=0): -5.7075 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8622 2.00000
2 -20.7640 2.00000
3 -20.7008 2.00000
4 -20.6394 2.00000
5 -20.5974 2.00000
6 -20.5432 2.00000
7 -20.3944 2.00000
8 -20.1598 2.00000
9 -20.1594 2.00000
10 -20.0988 2.00000
11 -20.0937 2.00000
12 -19.8406 2.00000
13 -19.7956 2.00000
14 -19.7870 2.00000
15 -19.5457 2.00000
16 -16.2982 2.00000
17 -16.1364 2.00000
18 -15.6205 2.00000
19 -15.5352 2.00000
20 -12.9916 2.00000
21 -12.0823 2.00000
22 -10.9767 2.00000
23 -10.5631 2.00000
24 -10.4856 2.00000
25 -10.1885 2.00000
26 -10.0159 2.00000
27 -9.8365 2.00000
28 -9.6751 2.00000
29 -9.6172 2.00000
30 -9.3727 2.00000
31 -9.3047 2.00000
32 -9.2167 2.00000
33 -9.1521 2.00000
34 -9.0750 2.00000
35 -9.0201 2.00000
36 -8.9830 2.00000
37 -8.8738 2.00000
38 -8.7996 2.00000
39 -8.7293 2.00000
40 -8.5223 2.00000
41 -8.3833 2.00000
42 -8.3114 2.00000
43 -8.2726 2.00000
44 -8.2566 2.00000
45 -8.0963 2.00000
46 -7.9508 2.00000
47 -7.6119 2.00000
48 -7.5999 2.00000
49 -7.4601 2.00000
50 -7.3404 2.00000
51 -7.2215 2.00000
52 -7.1342 2.00000
53 -7.0935 2.00000
54 -6.8476 2.00000
55 -6.6384 2.00000
56 -6.6057 2.00000
57 -6.4602 2.00000
58 -6.4417 2.00000
59 -6.3857 2.00000
60 -6.3025 2.00000
61 -6.1802 2.00000
62 -6.0775 2.00000
63 -5.9588 2.00000
64 -5.9267 2.00000
65 -5.7883 2.00000
66 -5.7490 2.00000
67 -5.6720 2.00000
68 -5.5910 2.00000
69 -5.4998 2.00000
70 -5.4597 2.00000
71 -5.3285 2.00000
72 -5.2193 2.00000
73 -5.1321 2.00000
74 -5.1003 2.00000
75 -5.0700 2.00000
76 -4.9683 2.00000
77 -4.8430 2.00000
78 -4.7062 2.00000
79 -4.5933 2.00000
80 -4.5504 2.00000
81 -4.5407 2.00000
82 -4.5094 2.00000
83 -4.4981 2.00000
84 -4.4774 2.00000
85 -4.4277 2.00000
86 -4.3571 2.00000
87 -4.3254 2.00000
88 -4.2554 2.00000
89 -4.1655 2.00000
90 -4.0850 2.00000
91 -4.0669 2.00000
92 -4.0411 2.00000
93 -4.0031 2.00000
94 -3.9319 2.00000
95 -3.8925 2.00000
96 -3.8342 2.00000
97 -3.7536 2.00000
98 -3.6875 2.00000
99 -3.6348 2.00000
100 -3.5830 2.00000
101 -3.5112 2.00000
102 -3.4440 2.00000
103 -3.4305 2.00000
104 -3.3646 2.00000
105 -3.3462 2.00000
106 -3.3278 2.00000
107 -3.2731 2.00000
108 -3.2551 2.00000
109 -3.2000 2.00000
110 -3.1125 2.00000
111 -3.0228 2.00000
112 -2.9900 2.00000
113 -2.9065 2.00000
114 -2.8449 2.00000
115 -2.7980 2.00000
116 -2.7849 2.00000
117 -2.7070 2.00000
118 -2.6808 2.00000
119 -2.6022 2.00000
120 -2.5605 2.00000
121 -2.5520 2.00000
122 -2.5447 2.00000
123 -2.4949 2.00000
124 -2.4881 2.00000
125 -2.3343 2.00000
126 -2.1814 2.00000
127 -2.1451 2.00000
128 -2.0297 2.00000
129 -1.7879 2.00000
130 -1.7042 2.00000
131 -1.6042 2.00000
132 -1.5547 2.00000
133 -1.5042 2.00000
134 -1.3412 2.00000
135 -1.3292 2.00000
136 -1.2105 2.00000
137 -1.1616 2.00000
138 -1.0860 2.00000
139 -0.9872 2.00000
140 -0.9492 2.00000
141 -0.8974 2.00000
142 -0.8411 2.00000
143 -0.7573 2.00000
144 -0.7169 2.00000
145 -0.5850 2.00000
146 -0.5463 2.00000
147 -0.4080 2.00000
148 -0.2151 2.00000
149 -0.1586 2.00000
150 0.0294 2.00000
151 0.3947 2.01502
152 0.6112 2.03452
153 0.9048 0.22679
154 1.1146 -0.04798
155 1.2913 -0.00272
156 1.5926 -0.00000
157 1.8082 -0.00000
158 1.8973 -0.00000
159 1.9647 -0.00000
160 2.0526 -0.00000
161 2.1026 -0.00000
162 2.1872 -0.00000
163 2.2338 -0.00000
164 2.2917 -0.00000
165 2.4079 -0.00000
166 2.4725 -0.00000
167 2.5852 -0.00000
168 2.7282 -0.00000
169 2.7537 -0.00000
170 2.8516 -0.00000
171 2.9316 -0.00000
172 3.0334 -0.00000
173 3.1586 -0.00000
174 3.2764 -0.00000
175 3.3276 -0.00000
176 3.4095 -0.00000
177 3.5301 -0.00000
178 3.5880 -0.00000
179 3.6497 -0.00000
180 3.7295 -0.00000
181 3.7573 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25204.10508-30526.70761 25731.24316 119.06516 132.05754 -222.85506
Hartree 29257.28077-25893.53751 29253.65839 56.16245 34.59300 -71.48285
E(xc) -1156.99739 -1154.28430 -1154.23480 0.31711 0.42051 -0.73298
Local -58646.05198 52390.00517-59056.67048 -154.24969 -145.02709 254.95869
n-local 1434.67497 1433.33649 1422.99438 0.15759 2.17787 -2.32882
augment -204.40252 -212.35079 -209.19128 -0.90800 -1.00480 3.67041
Kinetic 3995.01962 3821.98733 3887.26235 -21.07229 -24.52852 41.31129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9890328 -12.1907277 4.4222023 -0.5276790 -1.3114933 2.5406869
in kB 9.8944891 -9.2863745 3.3686444 -0.4019633 -0.9990394 1.9353865
external PRESSURE = 1.3255863 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.372E+02 0.131E+02 -.229E+02 0.380E+02 -.132E+02 0.233E+02 -.852E+00 0.575E-01 -.416E+00 -.210E-03 0.356E-03 -.134E-03
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-----------------------------------------------------------------------------------------------
-.113E+02 -.165E+02 -.196E+02 -.284E-13 0.182E-11 0.192E-12 0.113E+02 0.166E+02 0.196E+02 0.313E-01 0.762E-02 -.310E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11370 11.79350 0.67862 -0.020811 -0.002346 0.006586
0.02115 13.69777 4.77287 0.093556 0.023795 -0.016686
1.90746 11.77146 2.16801 0.032418 -0.006776 -0.000306
1.91917 13.78883 3.40972 -0.114063 -0.012911 0.052751
0.00000 6.00516 4.68704 -0.240308 -0.074517 1.030890
1.91578 6.00516 3.44091 -0.048613 -0.218338 -0.847979
0.00000 7.85188 0.68394 0.107883 -0.433355 -0.731332
1.91578 7.85188 2.02538 -0.277856 0.541322 -0.039937
0.00000 9.78944 4.73287 0.135861 -0.284921 0.053767
1.91578 9.78944 3.39507 0.124829 -0.283342 0.007193
0.03530 11.72767 6.04127 -0.025237 -0.013538 0.028679
0.01866 13.86050 10.19775 0.006024 -0.161741 -0.090147
1.92178 11.78680 7.47175 0.022024 -0.001196 -0.003908
1.88000 13.79497 8.80760 -0.046816 0.056341 -0.019147
1.91578 6.00516 8.85954 -0.666812 0.535039 -0.002687
0.00000 7.85188 6.10257 0.049487 0.335270 -0.259618
1.91578 7.85188 7.44401 0.175193 0.006592 -0.309707
0.00000 9.78944 10.15150 0.455173 -0.310475 0.696102
1.91578 9.78944 8.81370 0.032306 0.043116 -0.307356
3.73486 11.71427 0.73189 -0.025801 0.002093 0.009739
3.87836 13.77464 4.67681 0.082837 0.056057 0.030991
5.78660 11.72178 2.05371 0.011780 -0.014664 -0.004451
5.81396 13.65862 3.36457 -0.066126 0.042020 0.005062
3.83155 6.00516 4.68704 0.063983 0.607733 1.024926
5.74733 6.00516 3.44091 0.246492 -0.228248 -0.712804
3.83155 7.85188 0.68394 -0.009847 0.346247 -0.148390
5.74733 7.85188 2.02538 0.135214 0.325313 -0.205999
3.83155 9.78944 4.73287 -0.168308 -0.439656 0.264754
5.74733 9.78944 3.39507 -0.129611 -0.057286 -0.008607
3.78358 11.78765 5.99805 -0.040376 -0.018439 -0.000672
3.71905 13.73762 10.24899 0.028249 -0.007831 -0.000263
5.71648 11.67310 7.25915 0.050841 -0.005434 0.004073
5.70749 13.30008 9.03164 0.007022 -0.066819 0.059400
3.83155 6.00516 10.10567 -0.231241 -0.348424 1.065304
5.74733 6.00516 8.85954 0.855982 0.271971 -0.453555
5.74733 7.85188 7.44401 -0.232904 -0.216528 -0.053922
3.83155 9.78944 10.15150 -0.380660 -0.282090 0.393338
5.74733 9.78944 8.81370 -0.112879 0.418437 -0.715000
2.08962 16.84823 7.93562 0.008631 -0.029476 -0.073837
3.95798 16.86121 5.42306 -0.055095 -0.081767 -0.005456
1.86426 15.21556 7.84312 -0.007181 -0.038920 0.028819
4.02068 15.23850 5.52609 0.001081 -0.018702 -0.029847
7.52206 15.01394 5.79612 0.000810 -0.008100 -0.000397
1.73635 15.15976 2.49322 -0.012435 0.009989 0.005724
0.07343 15.30100 0.16279 0.044838 0.105700 -0.005339
5.83210 15.01207 2.28106 0.003844 -0.024204 0.011517
3.70078 15.01782 0.50236 0.005033 0.003124 0.013348
5.79774 11.75397 9.81708 0.012269 0.093175 0.009425
-0.13818 4.62538 5.70976 0.116950 0.027366 -0.082252
2.04673 4.58376 2.56045 -0.098211 -0.096316 0.110520
1.67233 4.47479 8.21595 0.080676 0.046000 -0.113211
3.94248 4.67930 5.69371 -0.243367 -0.061759 0.106126
5.77232 4.51045 2.63094 -0.103298 -0.078031 0.153436
3.63699 4.64883 0.29379 -0.033617 0.241333 0.082943
6.16221 4.52555 8.22899 0.232738 -0.005100 -0.202496
2.40411 17.49319 6.21676 -0.024757 0.000564 0.009089
3.97143 21.24304 5.06664 -0.002489 0.007075 0.002603
2.88768 21.29937 4.89960 0.016796 0.002199 0.005707
1.54477 17.19865 5.58674 0.022847 -0.000404 0.012376
4.41989 22.22665 4.87683 -0.009338 -0.009805 0.004694
2.43139 18.59377 6.25376 0.002869 -0.002554 -0.004086
4.40931 20.50360 4.38456 -0.008270 0.016944 0.010948
4.17300 20.94590 6.10398 -0.003187 0.008459 -0.015496
0.51615 15.05547 6.52691 -0.002218 -0.001468 -0.005143
2.33379 15.25442 1.71031 0.022756 0.017233 -0.029893
7.23750 15.34069 1.00806 -0.039462 0.001904 0.068985
5.61887 15.86633 2.71898 -0.004976 0.003277 0.008147
4.50571 15.04755 1.08664 -0.010996 0.006936 -0.006012
5.73017 11.79351 10.81572 0.010889 0.017740 -0.036190
7.54237 3.80174 5.19214 -0.058462 -0.150129 0.058853
2.55505 4.62464 1.70976 0.094156 -0.052653 -0.001490
1.08283 3.86523 8.69293 -0.079751 0.091078 -0.021865
3.10415 4.33499 6.07006 0.170498 0.123858 0.085798
5.16156 3.85472 3.01790 0.048661 0.075023 -0.181434
3.93004 3.80834 10.75990 0.157409 -0.394681 -0.091555
6.63022 4.54569 7.34215 -0.187041 -0.015713 0.278134
3.64809 17.30810 9.17456 0.027363 0.012575 0.024572
4.02076 17.46087 3.42697 0.003146 0.002579 -0.021172
0.42607 17.75235 8.71231 -0.023818 0.020561 0.010638
5.61016 17.72061 6.25147 0.044827 0.012614 0.023687
-----------------------------------------------------------------------------------
total drift: 0.030475 0.092756 0.004112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7231768180 eV
energy without entropy= -425.7360335877 energy(sigma->0) = -425.72746241
d Force = 0.3824810E-02[ 0.799E-03, 0.685E-02] d Energy = 0.3974199E-02-0.149E-03
d Force =-0.9601511E+01[-0.957E+01,-0.963E+01] d Ewald =-0.9601528E+01 0.170E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2329640E-02 (-0.6631833E+00)
number of electron 305.0000071 magnetization
augmentation part -2.5696543 magnetization
free energy = -0.425720844784E+03 energy without entropy= -0.425734860084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1710568E-01 (-0.1888241E-01)
number of electron 305.0000072 magnetization
augmentation part -2.5673770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
0.8454
free energy = -0.425737950463E+03 energy without entropy= -0.425752207558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6791538E-03 (-0.3288902E-03)
number of electron 305.0000072 magnetization
augmentation part -2.5679831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
1.1505 1.5010
free energy = -0.425737271309E+03 energy without entropy= -0.425751340891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.9627285E-04 (-0.2755166E-03)
number of electron 305.0000072 magnetization
augmentation part -2.5669077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.9581 0.9469 0.8640
free energy = -0.425737175036E+03 energy without entropy= -0.425751234648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5617171E-04 (-0.7808894E-04)
number of electron 305.0000072 magnetization
augmentation part -2.5669563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.3828 0.8790 1.0147 1.0147
free energy = -0.425737231208E+03 energy without entropy= -0.425751256352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1376331E-04 (-0.3431826E-04)
number of electron 305.0000072 magnetization
augmentation part -2.5673696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.3968 1.0424 1.0424 0.7650 0.7650
free energy = -0.425737244971E+03 energy without entropy= -0.425751408051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6846381E-05 (-0.5300322E-05)
number of electron 305.0000072 magnetization
augmentation part -2.5673696 magnetization
free energy = -0.425737251818E+03 energy without entropy= -0.425751294320E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.9265 7 -88.3039 8 -88.4404 9 -88.5146 10 -88.4294
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26 -88.4652 27 -88.4814 28 -88.5101 29 -88.5565 30 -88.5013
31 -88.9317 32 -88.4710 33 -88.7407 34 -89.0398 35 -89.2512
36 -88.5432 37 -88.5092 38 -88.6141 39 -90.4087 40 -90.4100
41 -76.3901 42 -76.1630 43 -75.5738 44 -75.3258 45 -75.4389
46 -76.4935 47 -75.8460 48 -76.3343 49 -76.2973 50 -75.6001
51 -76.3360 52 -76.4642 53 -75.9026 54 -76.3201 55 -75.9985
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61 -37.8188 62 -36.6427 63 -36.6904 64 -39.5372 65 -38.9602
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71 -39.1499 72 -40.5425 73 -40.3872 74 -40.1842 75 -40.5333
76 -39.4814 77 -95.9124 78 -96.1407 79 -95.8283 80 -95.8569
E-fermi : 0.8013 XC(G=0): -5.7087 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25220.30497-30540.22742 25742.01300 117.30296 134.60581 -226.48260
Hartree 29270.89094-25906.14857 29265.71703 55.50685 36.49354 -72.30173
E(xc) -1157.03736 -1154.36943 -1154.32365 0.31189 0.42851 -0.73968
Local -58674.45477 52415.68974-59080.44360 -151.80142 -149.43627 258.84337
n-local 1434.39871 1433.45231 1423.06693 0.04578 2.20069 -2.45676
augment -204.45317 -212.28084 -209.10315 -0.89173 -1.01289 3.70052
Kinetic 3994.05275 3822.70224 3888.39861 -20.74796 -24.78272 41.90371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0625575 -11.8214826 4.6856504 -0.2736298 -1.5033344 2.4668190
in kB 9.9504972 -9.0050994 3.5693279 -0.2084395 -1.1451758 1.8791171
external PRESSURE = 1.5049085 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.453E+02 0.160E+03 -.221E+02 -.505E+02 -.165E+03 0.249E+02 0.519E+01 0.564E+01 -.290E+01 -.745E-04 -.148E-02 -.892E-03
-.277E+02 0.174E+03 0.300E+02 0.303E+02 -.181E+03 -.329E+02 -.260E+01 0.728E+01 0.294E+01 0.117E-02 -.799E-04 0.530E-03
-.252E+02 0.934E+02 0.475E+02 0.287E+02 -.934E+02 -.541E+02 -.357E+01 0.115E-01 0.665E+01 -.291E-02 0.293E-03 0.533E-02
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.216E+01 -.623E+00 -.184E+01 0.574E-03 -.150E-02 0.410E-03
-.594E+00 -.754E+03 0.173E+03 0.196E+00 0.755E+03 -.176E+03 0.401E+00 -.121E+01 0.265E+01 0.911E-03 -.398E-02 -.258E-02
0.122E+03 -.764E+03 -.113E+03 -.125E+03 0.765E+03 0.115E+03 0.234E+01 -.116E+01 -.118E+01 0.778E-03 -.213E-02 -.628E-03
-.129E+03 -.726E+03 -.419E+02 0.131E+03 0.727E+03 0.432E+02 -.240E+01 -.109E+01 -.132E+01 0.235E-02 -.226E-02 -.511E-03
-----------------------------------------------------------------------------------------------
-.108E+02 -.178E+02 -.196E+02 -.171E-12 -.227E-12 -.853E-13 0.108E+02 0.179E+02 0.196E+02 0.556E-01 0.109E-01 -.508E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11316 11.79330 0.67956 -0.012462 -0.005843 0.006622
0.02276 13.69740 4.77308 0.049081 0.036837 -0.019458
1.90750 11.77140 2.16891 0.029175 -0.008480 -0.008707
1.91839 13.78786 3.41039 -0.088043 0.031221 0.026506
0.00000 6.00516 4.68704 -0.233875 -0.069633 0.992674
1.91578 6.00516 3.44091 -0.046116 -0.150093 -0.830732
0.00000 7.85188 0.68394 0.107131 -0.432604 -0.728745
1.91578 7.85188 2.02538 -0.276863 0.542279 -0.036389
0.00000 9.78944 4.73287 0.135914 -0.284879 0.052729
1.91578 9.78944 3.39507 0.123502 -0.286920 0.007265
0.03547 11.72801 6.04117 -0.020004 -0.021118 0.036451
0.01846 13.85927 10.19749 0.002003 -0.124737 -0.069141
1.92216 11.78655 7.47247 0.017912 0.004222 -0.008546
1.87892 13.79561 8.80766 -0.024380 0.049456 -0.015609
1.91578 6.00516 8.85954 -0.641390 0.575476 0.009521
0.00000 7.85188 6.10257 0.051103 0.329996 -0.252898
1.91578 7.85188 7.44401 0.173416 0.014423 -0.308831
0.00000 9.78944 10.15150 0.451919 -0.308615 0.696756
1.91578 9.78944 8.81370 0.031668 0.039756 -0.305672
3.73413 11.71440 0.73164 -0.021503 0.005527 0.013074
3.87915 13.77507 4.67797 0.065008 0.011315 -0.002825
5.78595 11.72198 2.05391 0.005861 -0.012329 -0.004869
5.81328 13.65987 3.36353 -0.042108 0.005504 0.041494
3.83155 6.00516 4.68704 0.038140 0.615291 1.027584
5.74733 6.00516 3.44091 0.254318 -0.205993 -0.674780
3.83155 7.85188 0.68394 -0.005191 0.348007 -0.147295
5.74733 7.85188 2.02538 0.127705 0.324515 -0.209151
3.83155 9.78944 4.73287 -0.168240 -0.440380 0.263798
5.74733 9.78944 3.39507 -0.128729 -0.057889 -0.007894
3.78389 11.78739 5.99901 -0.032219 -0.017644 0.004076
3.71854 13.73966 10.25065 0.024150 -0.052975 -0.048488
5.71741 11.67346 7.26030 0.042802 -0.006228 -0.008185
5.70732 13.29871 9.03325 -0.004597 -0.015975 0.040072
3.83155 6.00516 10.10567 -0.214927 -0.290643 0.997983
5.74733 6.00516 8.85954 0.847522 0.348808 -0.449733
5.74733 7.85188 7.44401 -0.231442 -0.202201 -0.045320
3.83155 9.78944 10.15150 -0.382608 -0.281799 0.391547
5.74733 9.78944 8.81370 -0.109285 0.413477 -0.721095
2.08955 16.84831 7.93497 0.010006 -0.027226 -0.056280
3.95823 16.85924 5.42224 -0.052743 -0.024600 0.019577
1.86416 15.21600 7.84296 -0.009839 -0.049247 0.027893
4.02087 15.23748 5.52562 0.004940 -0.003575 -0.006745
7.52190 15.01427 5.79613 0.017377 -0.020030 0.003659
1.73596 15.16057 2.49322 0.008941 -0.021636 0.006184
0.07407 15.30137 0.16221 0.028406 0.080952 0.006273
5.83224 15.01178 2.28175 -0.000962 0.013450 -0.005514
3.70098 15.01777 0.50302 -0.029024 0.040779 0.019947
5.79611 11.75550 9.81765 0.014626 0.043530 0.004118
-0.13758 4.62243 5.70154 0.119763 -0.018515 -0.045527
2.04658 4.58827 2.55892 0.059108 -0.170337 -0.164028
1.68532 4.47229 8.21803 0.118587 0.083966 -0.161750
3.93651 4.68956 5.70518 -0.071589 -0.016629 0.050227
5.78314 4.50790 2.64076 -0.038032 -0.051220 0.069089
3.64132 4.64879 0.28731 0.058515 -0.170249 0.040573
6.16541 4.53431 8.21671 0.134365 -0.071606 0.042359
2.40388 17.49271 6.21708 -0.000076 0.007004 -0.019514
3.97121 21.24394 5.06688 -0.000589 0.005890 0.002741
2.88777 21.30009 4.90008 0.005342 0.002654 0.004030
1.54534 17.19817 5.58608 0.017788 -0.000381 0.014104
4.41931 22.22737 4.87719 -0.004889 0.000010 0.002758
2.43160 18.59365 6.25338 0.004507 -0.014533 -0.005061
4.40903 20.50493 4.38474 -0.004550 0.010345 0.005445
4.17302 20.94679 6.10385 -0.001484 0.005501 -0.006388
0.51666 15.05541 6.52682 -0.013118 0.000984 -0.014352
2.33458 15.25491 1.71020 0.001334 0.011171 -0.002570
7.23867 15.34125 1.00852 -0.023259 -0.001567 0.041726
5.61783 15.86632 2.71905 -0.001545 -0.003659 0.003228
4.50485 15.04829 1.08670 0.024282 0.009004 0.018651
5.73089 11.79345 10.81552 0.007080 0.020772 -0.004120
7.54448 3.79468 5.18928 -0.058434 -0.095373 0.061102
2.56381 4.62293 1.70514 -0.054975 -0.042704 0.231226
1.07879 3.87621 8.68652 -0.145962 0.005678 0.008790
3.10651 4.34909 6.09390 0.020267 0.078641 0.134002
5.15813 3.85606 3.00453 -0.021505 0.011480 -0.132218
3.94911 3.80245 10.75917 0.039156 -0.049226 0.041789
6.63785 4.56072 7.34028 -0.081332 -0.032725 0.035418
3.64831 17.30830 9.17419 0.023250 0.010771 0.021602
4.02107 17.46002 3.42658 0.003180 0.000265 -0.020459
0.42629 17.75242 8.71179 -0.026370 0.022762 0.012125
5.61087 17.72044 6.25146 0.025108 0.000294 0.012101
-----------------------------------------------------------------------------------
total drift: 0.027548 0.084961 0.008706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7372518178 eV
energy without entropy= -425.7512943198 energy(sigma->0) = -425.74193265
d Force = 0.1391827E-01[ 0.743E-02, 0.204E-01] d Energy = 0.1407500E-01-0.157E-03
d Force =-0.1344973E+02[-0.134E+02,-0.135E+02] d Ewald =-0.1344993E+02 0.204E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014075 1 .order -0.013918 -0.020404 -0.007433
(g-gl).g = 0.485E-01 g.g = 0.465E-01 gl.gl = 0.569E-01
g(Force) = 0.465E-01 g(Stress)= 0.000E+00 ortho = 0.310E-02
gamma = 0.85220
trial = 0.41543
opt step = 0.62992 (harmonic = 0.65350) maximal distance =0.03614098
next E = -425.739192 (d E = -0.01602)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2110644E-02 (-0.1768602E+00)
number of electron 305.0000052 magnetization
augmentation part -2.5664640 magnetization
free energy = -0.425735134328E+03 energy without entropy= -0.425749800766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4586472E-02 (-0.5067137E-02)
number of electron 305.0000053 magnetization
augmentation part -2.5655188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
0.8499
free energy = -0.425739720800E+03 energy without entropy= -0.425754501568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1733316E-03 (-0.8800828E-04)
number of electron 305.0000053 magnetization
augmentation part -2.5656883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
1.1456 1.5124
free energy = -0.425739547469E+03 energy without entropy= -0.425754218067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1423996E-04 (-0.7211586E-04)
number of electron 305.0000053 magnetization
augmentation part -2.5648433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
1.9577 0.9187 0.9187
free energy = -0.425739533229E+03 energy without entropy= -0.425754209536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2005449E-04 (-0.2072881E-04)
number of electron 305.0000053 magnetization
augmentation part -2.5649237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.3752 0.8777 1.0075 1.0075
free energy = -0.425739553283E+03 energy without entropy= -0.425754214021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9641884E-05 (-0.7859653E-05)
number of electron 305.0000053 magnetization
augmentation part -2.5649237 magnetization
free energy = -0.425739562925E+03 energy without entropy= -0.425754291680E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5707 2 -88.7410 3 -88.3433 4 -88.6706 5 -88.9393
6 -88.9216 7 -88.3033 8 -88.4374 9 -88.5144 10 -88.4284
11 -88.4350 12 -88.7403 13 -88.6933 14 -89.1270 15 -89.2648
16 -88.5489 17 -88.6401 18 -88.4870 19 -88.6062 20 -88.5820
21 -89.0467 22 -88.6212 23 -89.0288 24 -89.5540 25 -88.9512
26 -88.4637 27 -88.4802 28 -88.5124 29 -88.5564 30 -88.5008
31 -88.9307 32 -88.4690 33 -88.7381 34 -89.0392 35 -89.2509
36 -88.5404 37 -88.5082 38 -88.6118 39 -90.4070 40 -90.4125
41 -76.3899 42 -76.1698 43 -75.5719 44 -75.3216 45 -75.4349
46 -76.4959 47 -75.8516 48 -76.3358 49 -76.2949 50 -75.6014
51 -76.3392 52 -76.4621 53 -75.9087 54 -76.3324 55 -76.0086
56 -53.9773 57 -53.1560 58 -36.7156 59 -37.7724 60 -36.7129
61 -37.8170 62 -36.6435 63 -36.6910 64 -39.5335 65 -38.9535
66 -39.2517 67 -40.3282 68 -39.4814 69 -40.2267 70 -40.4946
71 -39.1186 72 -40.5539 73 -40.4035 74 -40.2020 75 -40.4986
76 -39.5273 77 -95.9109 78 -96.1431 79 -95.8269 80 -95.8545
E-fermi : 0.8026 XC(G=0): -5.7101 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8806 2.00000
2 -20.7779 2.00000
3 -20.7185 2.00000
4 -20.6443 2.00000
5 -20.5934 2.00000
6 -20.5586 2.00000
7 -20.3966 2.00000
8 -20.2019 2.00000
9 -20.1890 2.00000
10 -20.1625 2.00000
11 -20.1244 2.00000
12 -19.8322 2.00000
13 -19.7760 2.00000
14 -19.7545 2.00000
15 -19.5267 2.00000
16 -16.2967 2.00000
17 -16.1338 2.00000
18 -15.6155 2.00000
19 -15.5313 2.00000
20 -12.9894 2.00000
21 -12.0858 2.00000
22 -10.9746 2.00000
23 -10.5690 2.00000
24 -10.4867 2.00000
25 -10.1952 2.00000
26 -10.0167 2.00000
27 -9.8421 2.00000
28 -9.6765 2.00000
29 -9.6251 2.00000
30 -9.3824 2.00000
31 -9.3121 2.00000
32 -9.2378 2.00000
33 -9.1512 2.00000
34 -9.0870 2.00000
35 -9.0278 2.00000
36 -8.9907 2.00000
37 -8.8749 2.00000
38 -8.8325 2.00000
39 -8.7398 2.00000
40 -8.5309 2.00000
41 -8.3961 2.00000
42 -8.3273 2.00000
43 -8.2719 2.00000
44 -8.2581 2.00000
45 -8.0923 2.00000
46 -7.9527 2.00000
47 -7.6119 2.00000
48 -7.6036 2.00000
49 -7.4674 2.00000
50 -7.3455 2.00000
51 -7.2206 2.00000
52 -7.1328 2.00000
53 -7.0943 2.00000
54 -6.8489 2.00000
55 -6.6361 2.00000
56 -6.5955 2.00000
57 -6.4608 2.00000
58 -6.4345 2.00000
59 -6.3835 2.00000
60 -6.3010 2.00000
61 -6.1796 2.00000
62 -6.0722 2.00000
63 -5.9567 2.00000
64 -5.9302 2.00000
65 -5.7868 2.00000
66 -5.7510 2.00000
67 -5.6785 2.00000
68 -5.5889 2.00000
69 -5.5011 2.00000
70 -5.4566 2.00000
71 -5.3372 2.00000
72 -5.2208 2.00000
73 -5.1299 2.00000
74 -5.0972 2.00000
75 -5.0728 2.00000
76 -4.9720 2.00000
77 -4.8424 2.00000
78 -4.7078 2.00000
79 -4.6047 2.00000
80 -4.5613 2.00000
81 -4.5485 2.00000
82 -4.5114 2.00000
83 -4.4984 2.00000
84 -4.4789 2.00000
85 -4.4320 2.00000
86 -4.3623 2.00000
87 -4.3284 2.00000
88 -4.2632 2.00000
89 -4.1681 2.00000
90 -4.0856 2.00000
91 -4.0692 2.00000
92 -4.0462 2.00000
93 -4.0006 2.00000
94 -3.9277 2.00000
95 -3.9022 2.00000
96 -3.8366 2.00000
97 -3.7571 2.00000
98 -3.6967 2.00000
99 -3.6401 2.00000
100 -3.5808 2.00000
101 -3.5249 2.00000
102 -3.4527 2.00000
103 -3.4352 2.00000
104 -3.3773 2.00000
105 -3.3486 2.00000
106 -3.3306 2.00000
107 -3.2777 2.00000
108 -3.2532 2.00000
109 -3.2024 2.00000
110 -3.1179 2.00000
111 -3.0358 2.00000
112 -2.9882 2.00000
113 -2.9046 2.00000
114 -2.8427 2.00000
115 -2.7943 2.00000
116 -2.7819 2.00000
117 -2.7022 2.00000
118 -2.6764 2.00000
119 -2.5978 2.00000
120 -2.5576 2.00000
121 -2.5478 2.00000
122 -2.5403 2.00000
123 -2.4936 2.00000
124 -2.4838 2.00000
125 -2.3282 2.00000
126 -2.1770 2.00000
127 -2.1429 2.00000
128 -2.0263 2.00000
129 -1.7832 2.00000
130 -1.7018 2.00000
131 -1.6021 2.00000
132 -1.5503 2.00000
133 -1.4978 2.00000
134 -1.3348 2.00000
135 -1.3236 2.00000
136 -1.2049 2.00000
137 -1.1581 2.00000
138 -1.0818 2.00000
139 -0.9842 2.00000
140 -0.9477 2.00000
141 -0.8917 2.00000
142 -0.8345 2.00000
143 -0.7527 2.00000
144 -0.7110 2.00000
145 -0.5817 2.00000
146 -0.5423 2.00000
147 -0.4032 2.00000
148 -0.2139 2.00000
149 -0.1537 2.00000
150 0.0344 2.00000
151 0.4006 2.01548
152 0.6142 2.03604
153 0.9107 0.21726
154 1.1095 -0.05221
155 1.2934 -0.00284
156 1.5965 -0.00000
157 1.8156 -0.00000
158 1.9046 -0.00000
159 1.9716 -0.00000
160 2.0597 -0.00000
161 2.1068 -0.00000
162 2.1911 -0.00000
163 2.2382 -0.00000
164 2.2995 -0.00000
165 2.4133 -0.00000
166 2.4747 -0.00000
167 2.5940 -0.00000
168 2.7310 -0.00000
169 2.7612 -0.00000
170 2.8597 -0.00000
171 2.9340 -0.00000
172 3.0309 -0.00000
173 3.1616 -0.00000
174 3.2780 -0.00000
175 3.3323 -0.00000
176 3.4169 -0.00000
177 3.5364 -0.00000
178 3.5922 -0.00000
179 3.6519 -0.00000
180 3.7347 -0.00000
181 3.7591 -0.00000
182 3.8215 -0.00000
183 3.8495 -0.00000
184 3.8899 -0.00000
185 3.9805 -0.00000
186 4.0209 -0.00000
187 4.1082 -0.00000
188 4.1978 -0.00000
189 4.2050 -0.00000
190 4.2252 -0.00000
191 4.2670 -0.00000
192 4.3221 -0.00000
193 4.4345 -0.00000
194 4.4770 -0.00000
195 4.5919 -0.00000
196 4.6526 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8801 2.00000
2 -20.7731 2.00000
3 -20.7036 2.00000
4 -20.6514 2.00000
5 -20.6090 2.00000
6 -20.5501 2.00000
7 -20.3949 2.00000
8 -20.2022 2.00000
9 -20.1925 2.00000
10 -20.1608 2.00000
11 -20.1380 2.00000
12 -19.8309 2.00000
13 -19.7636 2.00000
14 -19.7549 2.00000
15 -19.5281 2.00000
16 -16.2792 2.00000
17 -16.1418 2.00000
18 -15.6539 2.00000
19 -15.5053 2.00000
20 -12.9899 2.00000
21 -12.0856 2.00000
22 -10.5541 2.00000
23 -10.5434 2.00000
24 -10.4105 2.00000
25 -10.1622 2.00000
26 -10.1048 2.00000
27 -9.9239 2.00000
28 -9.8259 2.00000
29 -9.6706 2.00000
30 -9.5856 2.00000
31 -9.4131 2.00000
32 -9.3411 2.00000
33 -9.2491 2.00000
34 -9.1487 2.00000
35 -9.1379 2.00000
36 -9.0820 2.00000
37 -8.9362 2.00000
38 -8.8492 2.00000
39 -8.8054 2.00000
40 -8.6888 2.00000
41 -8.4865 2.00000
42 -8.4316 2.00000
43 -8.3027 2.00000
44 -8.2009 2.00000
45 -8.0169 2.00000
46 -7.8982 2.00000
47 -7.7676 2.00000
48 -7.5106 2.00000
49 -7.3552 2.00000
50 -7.2714 2.00000
51 -7.2612 2.00000
52 -7.1785 2.00000
53 -6.9639 2.00000
54 -6.9256 2.00000
55 -6.6764 2.00000
56 -6.5827 2.00000
57 -6.4212 2.00000
58 -6.2896 2.00000
59 -6.2580 2.00000
60 -6.0331 2.00000
61 -5.9639 2.00000
62 -5.9146 2.00000
63 -5.8338 2.00000
64 -5.6915 2.00000
65 -5.5993 2.00000
66 -5.5102 2.00000
67 -5.4770 2.00000
68 -5.4204 2.00000
69 -5.3156 2.00000
70 -5.2931 2.00000
71 -5.1738 2.00000
72 -5.1222 2.00000
73 -5.0208 2.00000
74 -4.9510 2.00000
75 -4.8413 2.00000
76 -4.7747 2.00000
77 -4.6993 2.00000
78 -4.6373 2.00000
79 -4.5533 2.00000
80 -4.5436 2.00000
81 -4.5182 2.00000
82 -4.5042 2.00000
83 -4.4932 2.00000
84 -4.4760 2.00000
85 -4.4544 2.00000
86 -4.2797 2.00000
87 -4.2493 2.00000
88 -4.2238 2.00000
89 -4.1869 2.00000
90 -4.1747 2.00000
91 -4.0883 2.00000
92 -4.0684 2.00000
93 -3.9620 2.00000
94 -3.9316 2.00000
95 -3.9127 2.00000
96 -3.8902 2.00000
97 -3.8001 2.00000
98 -3.7845 2.00000
99 -3.7267 2.00000
100 -3.6224 2.00000
101 -3.5872 2.00000
102 -3.5752 2.00000
103 -3.4527 2.00000
104 -3.4384 2.00000
105 -3.3997 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25228.65985-30547.29080 25747.61420 116.34898 135.94491 -228.25106
Hartree 29278.13095-25912.91869 29272.19077 55.17112 37.47379 -72.71388
E(xc) -1157.05506 -1154.41045 -1154.36662 0.30902 0.43286 -0.74251
Local -58689.32355 52429.27681-59093.00068 -150.51096 -151.71199 260.76876
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augment -204.48048 -212.24500 -209.06028 -0.88234 -1.01692 3.71469
Kinetic 3993.53611 3823.07239 3888.95947 -20.56876 -24.92475 42.18735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0975577 -11.6321328 4.8040923 -0.1421962 -1.5893621 2.4418465
in kB 9.9771588 -8.8608609 3.6595519 -0.1083190 -1.2107080 1.8600941
external PRESSURE = 1.5919499 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.421E+01 0.385E+00 -.704E+02 -.464E+01 -.197E+00 0.771E+02 0.436E+00 -.164E+00 -.674E+01 -.230E-03 -.164E-03 0.106E-03
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0.484E+02 0.151E+03 -.465E+02 -.539E+02 -.156E+03 0.504E+02 0.528E+01 0.520E+01 -.384E+01 -.769E-03 -.760E-03 0.165E-02
0.619E+02 0.125E+03 -.326E+02 -.688E+02 -.128E+03 0.362E+02 0.682E+01 0.302E+01 -.347E+01 0.128E-02 0.182E-02 -.192E-03
0.461E+02 0.160E+03 -.213E+02 -.514E+02 -.165E+03 0.240E+02 0.528E+01 0.565E+01 -.282E+01 -.876E-04 -.280E-03 -.196E-03
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-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.216E+01 -.624E+00 -.184E+01 0.487E-03 0.261E-02 0.809E-04
-.592E+00 -.754E+03 0.173E+03 0.194E+00 0.755E+03 -.176E+03 0.401E+00 -.121E+01 0.265E+01 0.725E-03 0.619E-03 -.185E-02
0.122E+03 -.764E+03 -.113E+03 -.125E+03 0.765E+03 0.115E+03 0.234E+01 -.116E+01 -.118E+01 0.624E-03 0.200E-02 -.788E-03
-.129E+03 -.726E+03 -.418E+02 0.131E+03 0.727E+03 0.432E+02 -.241E+01 -.110E+01 -.133E+01 0.202E-02 0.203E-02 -.318E-03
-----------------------------------------------------------------------------------------------
-.105E+02 -.184E+02 -.195E+02 -.142E-12 -.114E-12 0.639E-13 0.105E+02 0.186E+02 0.195E+02 0.434E-01 -.368E-01 -.448E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11288 11.79319 0.68005 -0.008176 -0.008995 0.009368
0.02359 13.69721 4.77318 0.027014 0.043747 -0.022811
1.90752 11.77136 2.16937 0.027130 -0.009384 -0.013743
1.91798 13.78736 3.41073 -0.072930 0.054181 0.013839
0.00000 6.00516 4.68704 -0.230497 -0.067974 0.973566
1.91578 6.00516 3.44091 -0.046008 -0.114284 -0.821301
0.00000 7.85188 0.68394 0.106767 -0.432385 -0.727267
1.91578 7.85188 2.02538 -0.276418 0.542656 -0.034527
0.00000 9.78944 4.73287 0.135967 -0.284930 0.052432
1.91578 9.78944 3.39507 0.123405 -0.288391 0.007555
0.03556 11.72819 6.04112 -0.016456 -0.023986 0.039851
0.01836 13.85863 10.19736 0.001230 -0.104862 -0.057997
1.92235 11.78642 7.47285 0.015598 0.005625 -0.009783
1.87836 13.79594 8.80769 -0.014452 0.047084 -0.012663
1.91578 6.00516 8.85954 -0.628280 0.595739 0.015556
0.00000 7.85188 6.10257 0.051915 0.327276 -0.249257
1.91578 7.85188 7.44401 0.172531 0.018420 -0.308256
0.00000 9.78944 10.15150 0.450289 -0.307774 0.697291
1.91578 9.78944 8.81370 0.031379 0.037943 -0.304587
3.73376 11.71447 0.73152 -0.019254 0.007185 0.014954
3.87956 13.77529 4.67857 0.055294 -0.012277 -0.020530
5.78561 11.72208 2.05402 0.003786 -0.011681 -0.004807
5.81293 13.66051 3.36299 -0.030106 -0.011995 0.062137
3.83155 6.00516 4.68704 0.024845 0.615196 1.031296
5.74733 6.00516 3.44091 0.259391 -0.194075 -0.655770
3.83155 7.85188 0.68394 -0.002729 0.348850 -0.146452
5.74733 7.85188 2.02538 0.123977 0.324100 -0.210731
3.83155 9.78944 4.73287 -0.168130 -0.440910 0.263905
5.74733 9.78944 3.39507 -0.128798 -0.057862 -0.007300
3.78406 11.78725 5.99951 -0.028711 -0.017024 0.003760
3.71827 13.74072 10.25151 0.022451 -0.078587 -0.074624
5.71790 11.67364 7.26089 0.038843 -0.006375 -0.013555
5.70724 13.29801 9.03407 -0.010455 0.010667 0.031507
3.83155 6.00516 10.10567 -0.206401 -0.259780 0.963167
5.74733 6.00516 8.85954 0.843735 0.386564 -0.447823
5.74733 7.85188 7.44401 -0.230652 -0.194936 -0.040766
3.83155 9.78944 10.15150 -0.383622 -0.281830 0.390789
5.74733 9.78944 8.81370 -0.107345 0.410703 -0.723991
2.08952 16.84836 7.93464 0.010116 -0.024180 -0.047164
3.95836 16.85822 5.42182 -0.052636 0.006079 0.031379
1.86410 15.21623 7.84288 -0.011282 -0.055722 0.027139
4.02097 15.23696 5.52538 0.007267 0.003183 0.006358
7.52181 15.01444 5.79614 0.025110 -0.025829 0.005484
1.73575 15.16099 2.49321 0.019351 -0.037582 0.006978
0.07440 15.30156 0.16191 0.020240 0.068602 0.012228
5.83232 15.01162 2.28211 -0.003247 0.032363 -0.015253
3.70108 15.01774 0.50337 -0.048375 0.061598 0.023081
5.79528 11.75629 9.81794 0.016178 0.017193 0.001427
-0.13727 4.62090 5.69729 0.121744 -0.043709 -0.026315
2.04650 4.59061 2.55813 0.140000 -0.210139 -0.301015
1.69202 4.47100 8.21911 0.132136 0.099489 -0.185279
3.93343 4.69485 5.71110 0.010547 0.004674 0.016951
5.78873 4.50658 2.64584 -0.015389 -0.045602 0.029501
3.64356 4.64877 0.28396 0.109046 -0.380337 0.024426
6.16706 4.53884 8.21038 0.083094 -0.102404 0.165100
2.40376 17.49246 6.21724 0.012676 0.010071 -0.034534
3.97110 21.24440 5.06700 0.000530 0.005082 0.002658
2.88782 21.30047 4.90033 -0.000477 0.002758 0.003364
1.54564 17.19793 5.58574 0.015252 -0.000478 0.015212
4.41901 22.22775 4.87737 -0.002629 0.004806 0.001978
2.43171 18.59359 6.25319 0.005339 -0.020749 -0.005342
4.40889 20.50562 4.38483 -0.002645 0.006853 0.002738
4.17304 20.94725 6.10378 -0.000589 0.003881 -0.001571
0.51692 15.05538 6.52677 -0.018342 0.002178 -0.018518
2.33498 15.25516 1.71015 -0.009421 0.007995 0.011333
7.23927 15.34153 1.00875 -0.014898 -0.003464 0.027939
5.61730 15.86631 2.71909 0.000174 -0.006913 0.001089
4.50441 15.04867 1.08672 0.043046 0.010054 0.032033
5.73126 11.79341 10.81542 0.005249 0.022250 0.012828
7.54557 3.79104 5.18780 -0.058354 -0.065090 0.063968
2.56833 4.62204 1.70276 -0.129942 -0.036195 0.346214
1.07671 3.88187 8.68322 -0.176831 -0.033091 0.019962
3.10774 4.35637 6.10620 -0.051904 0.057293 0.158383
5.15636 3.85675 2.99762 -0.050709 -0.012369 -0.114260
3.95896 3.79941 10.75880 -0.023626 0.124587 0.106644
6.64180 4.56849 7.33931 -0.025119 -0.040155 -0.088679
3.64843 17.30840 9.17399 0.021451 0.009975 0.020262
4.02123 17.45958 3.42638 0.003273 -0.000778 -0.020189
0.42640 17.75246 8.71152 -0.027458 0.023829 0.013225
5.61123 17.72035 6.25146 0.015927 -0.005645 0.005805
-----------------------------------------------------------------------------------
total drift: 0.023491 0.091543 -0.004051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7395629250 eV
energy without entropy= -425.7542916804 energy(sigma->0) = -425.74447251
d Force = 0.2138436E-02[ 0.439E-03, 0.384E-02] d Energy = 0.2311107E-02-0.173E-03
d Force =-0.6892670E+01[-0.688E+01,-0.691E+01] d Ewald =-0.6892692E+01 0.217E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.6579687E-02 (-0.7096904E+00)
number of electron 305.0000030 magnetization
augmentation part -2.5616947 magnetization
free energy = -0.425732973596E+03 energy without entropy= -0.425748140537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1999357E-01 (-0.2192561E-01)
number of electron 305.0000031 magnetization
augmentation part -2.5600520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
0.8529
free energy = -0.425752967164E+03 energy without entropy= -0.425768735654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7186039E-03 (-0.4072098E-03)
number of electron 305.0000031 magnetization
augmentation part -2.5615724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
1.2989 1.2989
free energy = -0.425752248560E+03 energy without entropy= -0.425767783837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1737722E-03 (-0.2132163E-03)
number of electron 305.0000031 magnetization
augmentation part -2.5612338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
2.0920 1.0032 0.8380
free energy = -0.425752074788E+03 energy without entropy= -0.425767803351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1291013E-03 (-0.1000052E-03)
number of electron 305.0000031 magnetization
augmentation part -2.5613917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
2.2921 0.8678 0.8628 0.8628
free energy = -0.425752203890E+03 energy without entropy= -0.425767696638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4612622E-05 (-0.2022648E-04)
number of electron 305.0000031 magnetization
augmentation part -2.5616164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.3871 1.0296 1.0296 0.6175 0.7787
free energy = -0.425752199277E+03 energy without entropy= -0.425767902339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1340580E-04 (-0.9995763E-05)
number of electron 305.0000031 magnetization
augmentation part -2.5617362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.4428 1.2162 1.2162 0.8934 0.8934 0.6015
free energy = -0.425752212683E+03 energy without entropy= -0.425767834960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1103655E-04 (-0.7644974E-06)
number of electron 305.0000031 magnetization
augmentation part -2.5616858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.5748 1.7437 0.9760 0.9760 1.1866 0.8920 0.5902
free energy = -0.425752223719E+03 energy without entropy= -0.425767832988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1489701E-04 (-0.1944909E-05)
number of electron 305.0000031 magnetization
augmentation part -2.5616557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.5604 1.3698 1.3698 0.9519 0.9519 0.8195 0.6628 0.6628
free energy = -0.425752238616E+03 energy without entropy= -0.425767871091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 10) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3074249E-05 (-0.3136464E-06)
number of electron 305.0000031 magnetization
augmentation part -2.5616557 magnetization
free energy = -0.425752241691E+03 energy without entropy= -0.425767863166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5770 2 -88.7462 3 -88.3485 4 -88.6746 5 -88.9440
6 -88.9286 7 -88.3077 8 -88.4399 9 -88.5203 10 -88.4328
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.036 26.563 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.563 37.069 0.000 -0.001 -0.003 0.000 -0.002 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25235.44453-30553.38337 25749.21801 113.06498 138.03768 -232.85137
Hartree 29280.15652-25915.48666 29273.80114 54.40343 39.35093 -74.00614
E(xc) -1157.06448 -1154.44283 -1154.41354 0.30347 0.44701 -0.73920
Local -58696.67353 52437.40307-59096.75225 -146.81562 -155.39923 266.04780
n-local 1434.12610 1433.22467 1422.98024 -0.08044 2.02148 -2.75919
augment -204.54342 -212.17355 -208.99648 -0.85685 -1.02111 3.74539
Kinetic 3992.33062 3823.76693 3889.86153 -20.21824 -25.06108 42.72443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1368212 -11.7312451 5.0591157 -0.1992428 -1.6243182 2.1617292
in kB 10.0070681 -8.9363604 3.8538178 -0.1517746 -1.2373361 1.6467128
external PRESSURE = 1.6415085 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11218 11.79280 0.68116 0.006000 -0.017361 0.009001
0.02573 13.69783 4.77287 -0.028788 0.025879 -0.013628
1.90815 11.77109 2.16992 0.008565 -0.000310 -0.011131
1.91562 13.78764 3.41167 -0.001509 0.052122 -0.001796
0.00000 6.00516 4.68704 -0.221625 -0.085960 0.934207
1.91578 6.00516 3.44091 -0.024503 -0.189205 -0.895302
0.00000 7.85188 0.68394 0.104984 -0.431610 -0.725276
1.91578 7.85188 2.02538 -0.275141 0.539536 -0.033611
0.00000 9.78944 4.73287 0.135551 -0.284316 0.051436
1.91578 9.78944 3.39507 0.121648 -0.293113 0.007464
0.03536 11.72800 6.04192 0.003170 -0.018411 0.027964
0.01819 13.85512 10.19583 0.002261 0.037111 0.030985
1.92305 11.78630 7.47333 0.004335 0.013430 -0.005419
1.87701 13.79759 8.80748 0.016664 -0.002457 -0.001903
1.91578 6.00516 8.85954 -0.596389 0.651163 0.034027
0.00000 7.85188 6.10257 0.054962 0.322256 -0.242439
1.91578 7.85188 7.44401 0.172366 0.028866 -0.303659
0.00000 9.78944 10.15150 0.446020 -0.306473 0.698808
1.91578 9.78944 8.81370 0.031079 0.037002 -0.305808
3.73264 11.71475 0.73161 -0.003723 0.006530 0.010738
3.88153 13.77543 4.67923 0.001142 -0.048677 -0.038613
5.78507 11.72201 2.05410 -0.005394 -0.002967 0.000971
5.81161 13.66145 3.36337 0.012559 -0.024866 0.058194
3.83155 6.00516 4.68704 -0.003737 0.606737 1.038863
5.74733 6.00516 3.44091 0.261649 -0.197014 -0.630706
3.83155 7.85188 0.68394 0.001353 0.344235 -0.140466
5.74733 7.85188 2.02538 0.116567 0.323639 -0.213924
3.83155 9.78944 4.73287 -0.168398 -0.443452 0.261654
5.74733 9.78944 3.39507 -0.127821 -0.060683 -0.006902
3.78372 11.78663 6.00052 -0.005601 -0.011117 0.004212
3.71828 13.74093 10.25145 0.000191 -0.041908 -0.049068
5.71965 11.67384 7.26169 0.008142 -0.005004 -0.012715
5.70684 13.29694 9.03630 -0.013051 0.049977 -0.010616
3.83155 6.00516 10.10567 -0.199019 -0.338214 0.990558
5.74733 6.00516 8.85954 0.840189 0.435502 -0.446774
5.74733 7.85188 7.44401 -0.228800 -0.184906 -0.034813
3.83155 9.78944 10.15150 -0.385682 -0.281626 0.388917
5.74733 9.78944 8.81370 -0.102156 0.406256 -0.728522
2.08968 16.84790 7.93298 0.000576 -0.007580 0.009208
3.95744 16.85647 5.42173 -0.007320 0.055384 0.028396
1.86375 15.21541 7.84333 -0.010868 -0.013039 0.003305
4.02131 15.23606 5.52506 0.007910 0.013081 0.026141
7.52221 15.01419 5.79627 0.012806 -0.021884 -0.010715
1.73580 15.16093 2.49337 0.019759 -0.035982 0.005422
0.07545 15.30344 0.16163 -0.007824 -0.042622 -0.009482
5.83239 15.01205 2.28244 -0.004949 0.017359 -0.020085
3.70020 15.01906 0.50451 -0.027394 0.032421 0.012925
5.79408 11.75814 9.81852 0.014185 -0.040146 0.008873
-0.13400 4.61711 5.68884 0.115236 -0.055025 0.030406
2.04945 4.59028 2.55002 -0.030530 -0.132407 0.043476
1.70738 4.47080 8.21701 -0.112676 -0.144872 -0.026699
3.92795 4.70478 5.72246 0.081373 0.019042 -0.001380
5.79876 4.50313 2.65589 0.059904 0.003392 -0.026252
3.65011 4.64032 0.27830 0.052996 -0.153007 0.068871
6.17197 4.54497 8.20227 0.050002 -0.137262 0.258924
2.40383 17.49221 6.21679 0.023443 0.000519 -0.035445
3.97090 21.24538 5.06729 -0.000385 0.004731 0.001172
2.88790 21.30122 4.90087 -0.011172 0.003644 0.001793
1.54653 17.19746 5.58544 -0.003627 -0.003255 0.003262
4.41841 22.22855 4.87776 0.001611 0.014900 0.000161
2.43203 18.59302 6.25271 0.006780 -0.012743 -0.005218
4.40857 20.50705 4.38506 0.001629 -0.000408 -0.003950
4.17305 20.94818 6.10361 0.001557 0.000863 0.009736
0.51699 15.05537 6.52628 -0.003298 0.004580 0.002393
2.33553 15.25581 1.71029 -0.016659 0.001768 0.020534
7.24005 15.34199 1.00981 0.011452 -0.011484 -0.021990
5.61630 15.86615 2.71918 -0.002858 0.011787 0.007022
4.50453 15.04959 1.08748 0.024878 0.009136 0.017606
5.73206 11.79384 10.81551 0.000704 0.023222 0.034791
7.54631 3.78284 5.18647 -0.056917 -0.032556 0.044208
2.57385 4.61960 1.70599 0.014644 -0.016671 0.082047
1.06893 3.89165 8.67753 0.037315 0.141034 -0.159058
3.10886 4.37113 6.13253 -0.104336 0.051959 0.162980
5.15196 3.85776 2.98229 -0.125421 -0.069430 -0.076557
3.97670 3.79653 10.76046 0.035381 -0.017388 0.023307
6.64855 4.58200 7.33556 0.016732 -0.057459 -0.190995
3.64912 17.30881 9.17409 -0.001184 0.001117 -0.000780
4.02160 17.45875 3.42556 0.000227 -0.005350 -0.003978
0.42599 17.75305 8.71132 -0.005052 0.010736 0.000292
5.61226 17.72006 6.25157 -0.016691 -0.020698 -0.009578
-----------------------------------------------------------------------------------
total drift: 0.042271 0.075574 0.005287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7522416905 eV
energy without entropy= -425.7678631656 energy(sigma->0) = -425.75744885
d Force = 0.1248282E-01[ 0.639E-02, 0.186E-01] d Energy = 0.1267877E-01-0.196E-03
d Force =-0.2295993E+01[-0.222E+01,-0.238E+01] d Ewald =-0.2295889E+01-0.104E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012679 1 .order -0.012483 -0.018577 -0.006388
(g-gl).g = 0.403E-01 g.g = 0.388E-01 gl.gl = 0.465E-01
g(Force) = 0.388E-01 g(Stress)= 0.000E+00 ortho = 0.205E-02
gamma = 0.86803
trial = 0.45833
opt step = 0.66891 (harmonic = 0.69855) maximal distance =0.03842423
next E = -425.753728 (d E = -0.01417)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2420019E-02 (-0.1496399E+00)
number of electron 305.0000017 magnetization
augmentation part -2.5603812 magnetization
free energy = -0.425749818597E+03 energy without entropy= -0.425765659280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4205924E-02 (-0.4628598E-02)
number of electron 305.0000018 magnetization
augmentation part -2.5598081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
0.8496
free energy = -0.425754024521E+03 energy without entropy= -0.425770166880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1575668E-03 (-0.8858087E-04)
number of electron 305.0000018 magnetization
augmentation part -2.5603912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
free energy = -0.425753866954E+03 energy without entropy= -0.425769865701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4004474E-04 (-0.4734830E-04)
number of electron 305.0000018 magnetization
augmentation part -2.5599525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.0834 1.0075 0.8184
free energy = -0.425753826909E+03 energy without entropy= -0.425769931740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2837270E-04 (-0.2251971E-04)
number of electron 305.0000018 magnetization
augmentation part -2.5600366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
2.2793 0.8772 0.8274 0.8274
free energy = -0.425753855282E+03 energy without entropy= -0.425769847689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1204946E-05 (-0.4213355E-05)
number of electron 305.0000018 magnetization
augmentation part -2.5600366 magnetization
free energy = -0.425753854077E+03 energy without entropy= -0.425769941283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5802 2 -88.7487 3 -88.3512 4 -88.6767 5 -88.9465
6 -88.9317 7 -88.3099 8 -88.4411 9 -88.5233 10 -88.4350
11 -88.4423 12 -88.7450 13 -88.6971 14 -89.1334 15 -89.2594
16 -88.5576 17 -88.6416 18 -88.4922 19 -88.6094 20 -88.5904
21 -89.0549 22 -88.6292 23 -89.0353 24 -89.5640 25 -88.9592
26 -88.4699 27 -88.4857 28 -88.5251 29 -88.5646 30 -88.5084
31 -88.9378 32 -88.4741 33 -88.7417 34 -89.0458 35 -89.2596
36 -88.5430 37 -88.5160 38 -88.6152 39 -90.4215 40 -90.4258
41 -76.4114 42 -76.1931 43 -75.5835 44 -75.3203 45 -75.4030
46 -76.4996 47 -75.8451 48 -76.3489 49 -76.2949 50 -75.5979
51 -76.3471 52 -76.4568 53 -75.9197 54 -76.3029 55 -76.0374
56 -53.9923 57 -53.1496 58 -36.7152 59 -37.7964 60 -36.7121
61 -37.8362 62 -36.6433 63 -36.6910 64 -39.5581 65 -38.9433
66 -39.2052 67 -40.3376 68 -39.4680 69 -40.2499 70 -40.4897
71 -39.2410 72 -40.4334 73 -40.4045 74 -40.2467 75 -40.5412
76 -39.5948 77 -95.9074 78 -96.1452 79 -95.8221 80 -95.8474
E-fermi : 0.7970 XC(G=0): -5.7080 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9083 2.00000
2 -20.7835 2.00000
3 -20.7136 2.00000
4 -20.6305 2.00000
5 -20.5858 2.00000
6 -20.5430 2.00000
7 -20.4225 2.00000
8 -20.2330 2.00000
9 -20.2195 2.00000
10 -20.1994 2.00000
11 -20.1132 2.00000
12 -19.8506 2.00000
13 -19.7814 2.00000
14 -19.7240 2.00000
15 -19.5142 2.00000
16 -16.2903 2.00000
17 -16.1256 2.00000
18 -15.6069 2.00000
19 -15.5230 2.00000
20 -13.0127 2.00000
21 -12.0861 2.00000
22 -10.9828 2.00000
23 -10.5847 2.00000
24 -10.4977 2.00000
25 -10.2087 2.00000
26 -10.0282 2.00000
27 -9.8482 2.00000
28 -9.6863 2.00000
29 -9.6336 2.00000
30 -9.3967 2.00000
31 -9.3298 2.00000
32 -9.2541 2.00000
33 -9.1670 2.00000
34 -9.0731 2.00000
35 -9.0354 2.00000
36 -9.0074 2.00000
37 -8.8798 2.00000
38 -8.8491 2.00000
39 -8.7508 2.00000
40 -8.5371 2.00000
41 -8.4055 2.00000
42 -8.3432 2.00000
43 -8.2796 2.00000
44 -8.2504 2.00000
45 -8.0998 2.00000
46 -7.9574 2.00000
47 -7.6150 2.00000
48 -7.6066 2.00000
49 -7.4811 2.00000
50 -7.3514 2.00000
51 -7.2258 2.00000
52 -7.1337 2.00000
53 -7.0996 2.00000
54 -6.8546 2.00000
55 -6.6422 2.00000
56 -6.5879 2.00000
57 -6.4690 2.00000
58 -6.4336 2.00000
59 -6.3875 2.00000
60 -6.3092 2.00000
61 -6.1878 2.00000
62 -6.0743 2.00000
63 -5.9621 2.00000
64 -5.9380 2.00000
65 -5.7928 2.00000
66 -5.7650 2.00000
67 -5.6904 2.00000
68 -5.5965 2.00000
69 -5.5026 2.00000
70 -5.4573 2.00000
71 -5.3541 2.00000
72 -5.2300 2.00000
73 -5.1338 2.00000
74 -5.0970 2.00000
75 -5.0727 2.00000
76 -4.9786 2.00000
77 -4.8470 2.00000
78 -4.7090 2.00000
79 -4.6074 2.00000
80 -4.5681 2.00000
81 -4.5495 2.00000
82 -4.5098 2.00000
83 -4.4987 2.00000
84 -4.4776 2.00000
85 -4.4386 2.00000
86 -4.3642 2.00000
87 -4.3325 2.00000
88 -4.2634 2.00000
89 -4.1748 2.00000
90 -4.0878 2.00000
91 -4.0738 2.00000
92 -4.0501 2.00000
93 -3.9972 2.00000
94 -3.9193 2.00000
95 -3.9051 2.00000
96 -3.8398 2.00000
97 -3.7599 2.00000
98 -3.7019 2.00000
99 -3.6466 2.00000
100 -3.5798 2.00000
101 -3.5361 2.00000
102 -3.4592 2.00000
103 -3.4379 2.00000
104 -3.3863 2.00000
105 -3.3515 2.00000
106 -3.3309 2.00000
107 -3.2759 2.00000
108 -3.2556 2.00000
109 -3.1991 2.00000
110 -3.1188 2.00000
111 -3.0434 2.00000
112 -2.9848 2.00000
113 -2.9037 2.00000
114 -2.8408 2.00000
115 -2.7952 2.00000
116 -2.7840 2.00000
117 -2.7003 2.00000
118 -2.6747 2.00000
119 -2.5928 2.00000
120 -2.5616 2.00000
121 -2.5522 2.00000
122 -2.5429 2.00000
123 -2.4954 2.00000
124 -2.4837 2.00000
125 -2.3298 2.00000
126 -2.1819 2.00000
127 -2.1486 2.00000
128 -2.0333 2.00000
129 -1.7881 2.00000
130 -1.7083 2.00000
131 -1.6110 2.00000
132 -1.5563 2.00000
133 -1.4981 2.00000
134 -1.3373 2.00000
135 -1.3274 2.00000
136 -1.2080 2.00000
137 -1.1652 2.00000
138 -1.0869 2.00000
139 -0.9921 2.00000
140 -0.9561 2.00000
141 -0.8975 2.00000
142 -0.8386 2.00000
143 -0.7590 2.00000
144 -0.7191 2.00000
145 -0.5890 2.00000
146 -0.5487 2.00000
147 -0.4107 2.00000
148 -0.2234 2.00000
149 -0.1606 2.00000
150 0.0251 2.00000
151 0.3906 2.01439
152 0.6078 2.03717
153 0.9062 0.21156
154 1.0955 -0.05596
155 1.2870 -0.00289
156 1.5886 -0.00000
157 1.8109 -0.00000
158 1.9001 -0.00000
159 1.9688 -0.00000
160 2.0549 -0.00000
161 2.1028 -0.00000
162 2.1859 -0.00000
163 2.2343 -0.00000
164 2.2976 -0.00000
165 2.4062 -0.00000
166 2.4679 -0.00000
167 2.5910 -0.00000
168 2.7214 -0.00000
169 2.7567 -0.00000
170 2.8587 -0.00000
171 2.9253 -0.00000
172 3.0189 -0.00000
173 3.1545 -0.00000
174 3.2749 -0.00000
175 3.3272 -0.00000
176 3.4157 -0.00000
177 3.5311 -0.00000
178 3.5881 -0.00000
179 3.6446 -0.00000
180 3.7257 -0.00000
181 3.7546 -0.00000
182 3.8145 -0.00000
183 3.8431 -0.00000
184 3.8866 -0.00000
185 3.9778 -0.00000
186 4.0174 -0.00000
187 4.1017 -0.00000
188 4.1925 -0.00000
189 4.1974 -0.00000
190 4.2223 -0.00000
191 4.2666 -0.00000
192 4.3214 -0.00000
193 4.4308 -0.00000
194 4.4671 -0.00000
195 4.5868 -0.00000
196 4.6481 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9077 2.00000
2 -20.7789 2.00000
3 -20.6985 2.00000
4 -20.6376 2.00000
5 -20.6021 2.00000
6 -20.5342 2.00000
7 -20.4206 2.00000
8 -20.2337 2.00000
9 -20.2230 2.00000
10 -20.1972 2.00000
11 -20.1256 2.00000
12 -19.8493 2.00000
13 -19.7817 2.00000
14 -19.7120 2.00000
15 -19.5164 2.00000
16 -16.2732 2.00000
17 -16.1329 2.00000
18 -15.6461 2.00000
19 -15.4966 2.00000
20 -13.0131 2.00000
21 -12.0859 2.00000
22 -10.5624 2.00000
23 -10.5570 2.00000
24 -10.4238 2.00000
25 -10.1692 2.00000
26 -10.1195 2.00000
27 -9.9414 2.00000
28 -9.8424 2.00000
29 -9.6767 2.00000
30 -9.5992 2.00000
31 -9.4211 2.00000
32 -9.3524 2.00000
33 -9.2503 2.00000
34 -9.1589 2.00000
35 -9.1255 2.00000
36 -9.0844 2.00000
37 -8.9542 2.00000
38 -8.8570 2.00000
39 -8.8250 2.00000
40 -8.6954 2.00000
41 -8.5091 2.00000
42 -8.4358 2.00000
43 -8.3264 2.00000
44 -8.2065 2.00000
45 -8.0090 2.00000
46 -7.9077 2.00000
47 -7.7703 2.00000
48 -7.5129 2.00000
49 -7.3561 2.00000
50 -7.2769 2.00000
51 -7.2622 2.00000
52 -7.1864 2.00000
53 -6.9724 2.00000
54 -6.9236 2.00000
55 -6.6837 2.00000
56 -6.5890 2.00000
57 -6.4281 2.00000
58 -6.2968 2.00000
59 -6.2644 2.00000
60 -6.0411 2.00000
61 -5.9707 2.00000
62 -5.9227 2.00000
63 -5.8374 2.00000
64 -5.6964 2.00000
65 -5.6048 2.00000
66 -5.5166 2.00000
67 -5.4808 2.00000
68 -5.4302 2.00000
69 -5.3163 2.00000
70 -5.2995 2.00000
71 -5.1768 2.00000
72 -5.1268 2.00000
73 -5.0298 2.00000
74 -4.9476 2.00000
75 -4.8467 2.00000
76 -4.7778 2.00000
77 -4.7037 2.00000
78 -4.6438 2.00000
79 -4.5533 2.00000
80 -4.5420 2.00000
81 -4.5199 2.00000
82 -4.5085 2.00000
83 -4.4964 2.00000
84 -4.4756 2.00000
85 -4.4557 2.00000
86 -4.2799 2.00000
87 -4.2506 2.00000
88 -4.2271 2.00000
89 -4.1905 2.00000
90 -4.1810 2.00000
91 -4.0928 2.00000
92 -4.0799 2.00000
93 -3.9658 2.00000
94 -3.9324 2.00000
95 -3.9115 2.00000
96 -3.8945 2.00000
97 -3.8053 2.00000
98 -3.7872 2.00000
99 -3.7322 2.00000
100 -3.6255 2.00000
101 -3.5945 2.00000
102 -3.5761 2.00000
103 -3.4574 2.00000
104 -3.4342 2.00000
105 -3.4017 2.00000
106 -3.3614 2.00000
107 -3.3086 2.00000
108 -3.2524 2.00000
109 -3.2162 2.00000
110 -3.1600 2.00000
111 -3.1035 2.00000
112 -3.0239 2.00000
113 -2.9898 2.00000
114 -2.9585 2.00000
115 -2.9169 2.00000
116 -2.8460 2.00000
117 -2.7614 2.00000
118 -2.7473 2.00000
119 -2.7251 2.00000
120 -2.5594 2.00000
121 -2.5233 2.00000
122 -2.4819 2.00000
123 -2.4098 2.00000
124 -2.3591 2.00000
125 -2.3206 2.00000
126 -2.2967 2.00000
127 -2.2397 2.00000
128 -2.1622 2.00000
129 -2.1331 2.00000
130 -2.0522 2.00000
131 -2.0085 2.00000
132 -1.9221 2.00000
133 -1.7673 2.00000
134 -1.7572 2.00000
135 -1.6763 2.00000
136 -1.5586 2.00000
137 -1.4580 2.00000
138 -1.3941 2.00000
139 -1.2499 2.00000
140 -1.1112 2.00000
141 -1.0903 2.00000
142 -1.0097 2.00000
143 -0.9258 2.00000
144 -0.8650 2.00000
145 -0.8323 2.00000
146 -0.7661 2.00000
147 -0.6784 2.00000
148 -0.5884 2.00000
149 -0.5266 2.00000
150 -0.3556 2.00000
151 -0.1349 2.00000
152 0.1918 2.00016
153 0.6319 1.99253
154 1.0222 -0.06750
155 1.4538 -0.00003
156 1.6811 -0.00000
157 1.7374 -0.00000
158 1.8539 -0.00000
159 2.2110 -0.00000
160 2.3014 -0.00000
161 2.4435 -0.00000
162 2.6718 -0.00000
163 2.7846 -0.00000
164 2.8170 -0.00000
165 2.9995 -0.00000
166 3.0551 -0.00000
167 3.1680 -0.00000
168 3.2322 -0.00000
169 3.2973 -0.00000
170 3.3963 -0.00000
171 3.4912 -0.00000
172 3.5111 -0.00000
173 3.5401 -0.00000
174 3.6148 -0.00000
175 3.7382 -0.00000
176 3.7741 -0.00000
177 3.8065 -0.00000
178 3.8497 -0.00000
179 3.9632 -0.00000
180 3.9865 -0.00000
181 4.0382 -0.00000
182 4.1226 -0.00000
183 4.2100 -0.00000
184 4.2393 -0.00000
185 4.2674 -0.00000
186 4.3186 -0.00000
187 4.4861 -0.00000
188 4.4963 -0.00000
189 4.5491 -0.00000
190 4.5706 -0.00000
191 4.6098 -0.00000
192 4.6625 -0.00000
193 4.7029 -0.00000
194 4.7944 -0.00000
195 4.8185 -0.00000
196 4.8582 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25238.54164-30556.23883 25749.97766 111.48071 139.00443 -234.88006
Hartree 29281.24212-25916.85437 29274.71730 54.04532 40.19911 -74.58924
E(xc) -1157.06537 -1154.45466 -1154.43164 0.30069 0.45391 -0.73756
Local -58700.19074 52441.37199-59098.66794 -145.06058 -157.07434 268.40908
n-local 1434.06829 1433.08976 1422.93114 -0.11082 1.93046 -2.87113
augment -204.57375 -212.14107 -208.96942 -0.84402 -1.02298 3.75838
Kinetic 3991.76259 3824.08404 3890.25424 -20.04368 -25.13070 42.95053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1452597 -11.7826433 5.1718219 -0.2323792 -1.6401160 2.0400006
in kB 10.0134962 -8.9755133 3.9396725 -0.1770165 -1.2493702 1.5539851
external PRESSURE = 1.6592185 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.117E+02 -.400E+03 0.222E+02 0.683E+01 0.399E+03 -.189E+02 0.484E+01 0.134E+01 -.330E+01 -.661E-03 -.399E-03 0.741E-04
0.929E+01 -.295E+03 0.209E+01 -.118E+02 0.288E+03 -.180E+02 0.255E+01 0.772E+01 0.159E+02 -.685E-03 -.187E-02 -.156E-02
-.349E+02 -.287E+03 -.498E+02 0.386E+02 0.279E+03 0.664E+02 -.363E+01 0.814E+01 -.166E+02 0.189E-03 0.545E-03 -.327E-03
0.665E+02 -.386E+03 0.768E+01 -.948E+02 0.408E+03 -.163E+02 0.284E+02 -.226E+02 0.855E+01 0.118E-02 0.205E-02 0.578E-04
0.647E+02 -.469E+03 -.118E+02 -.901E+02 0.492E+03 0.225E+02 0.254E+02 -.227E+02 -.107E+02 0.278E-04 0.209E-02 0.285E-02
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-.461E+02 -.402E+03 0.350E+02 0.554E+02 0.391E+03 -.644E+02 -.928E+01 0.111E+02 0.294E+02 -.702E-03 0.278E-02 0.255E-02
0.198E+02 -.443E+03 0.224E+02 -.461E+02 0.465E+03 -.258E+02 0.263E+02 -.218E+02 0.337E+01 -.112E-02 0.359E-02 0.224E-02
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0.649E+02 0.618E+03 0.180E+02 -.822E+02 -.645E+03 -.424E+01 0.172E+02 0.266E+02 -.135E+02 0.108E-01 0.119E-02 -.131E-01
-.262E+02 0.586E+03 0.445E+01 0.469E+02 -.591E+03 -.330E+02 -.209E+02 0.456E+01 0.286E+02 0.258E-01 0.119E-01 -.770E-02
-.282E+02 0.566E+03 -.386E+02 0.635E+02 -.576E+03 0.418E+02 -.352E+02 0.108E+02 -.323E+01 -.918E-02 0.208E-01 0.162E-01
-.665E+02 0.590E+03 0.968E+02 0.943E+02 -.590E+03 -.124E+03 -.277E+02 0.111E+00 0.267E+02 0.103E-01 -.158E-02 0.130E-01
0.256E+01 0.564E+03 -.134E+02 -.165E+02 -.553E+03 0.420E+02 0.140E+02 -.118E+02 -.285E+02 0.150E-01 -.183E-01 -.571E-02
0.191E+02 0.609E+03 -.771E+02 -.293E+02 -.638E+03 0.953E+02 0.102E+02 0.285E+02 -.180E+02 0.788E-02 0.919E-02 -.142E-01
0.378E+02 -.418E+03 0.288E+02 -.367E+02 0.417E+03 -.280E+02 -.108E+01 0.105E+01 -.848E+00 -.653E-03 0.700E-03 -.105E-02
-.379E+00 -.262E+03 0.137E+02 0.527E+00 0.261E+03 -.138E+02 -.148E+00 0.192E+00 0.891E-01 -.279E-03 0.779E-03 0.100E-03
0.525E+02 -.657E+02 0.120E+02 -.579E+02 0.660E+02 -.128E+02 0.541E+01 -.285E+00 0.846E+00 0.186E-03 0.340E-04 0.487E-04
0.460E+02 -.913E+02 0.397E+02 -.503E+02 0.900E+02 -.428E+02 0.422E+01 0.138E+01 0.311E+01 0.650E-04 0.192E-03 0.504E-04
-.216E+02 -.866E+02 0.114E+02 0.238E+02 0.915E+02 -.123E+02 -.225E+01 -.492E+01 0.952E+00 -.127E-03 -.193E-03 0.118E-04
0.910E+01 -.152E+03 0.237E+01 -.900E+01 0.157E+03 -.223E+01 -.956E-01 -.543E+01 -.143E+00 -.107E-03 0.561E-04 -.183E-03
-.222E+02 -.482E+02 0.391E+02 0.244E+02 0.445E+02 -.426E+02 -.222E+01 0.373E+01 0.344E+01 -.100E-03 0.214E-03 0.128E-03
-.103E+02 -.606E+02 -.488E+02 0.113E+02 0.591E+02 0.540E+02 -.104E+01 0.149E+01 -.519E+01 -.992E-04 0.123E-03 -.240E-03
-.304E+02 -.582E+02 -.463E+02 0.355E+02 0.587E+02 0.522E+02 -.514E+01 -.507E+00 -.591E+01 0.464E-04 0.309E-03 -.248E-03
-.300E+02 -.858E+02 0.503E+02 0.345E+02 0.867E+02 -.564E+02 -.451E+01 -.944E+00 0.613E+01 0.362E-04 0.262E-03 0.481E-03
0.308E+02 -.888E+02 -.555E+02 -.346E+02 0.893E+02 0.623E+02 0.388E+01 -.513E+00 -.683E+01 -.133E-03 0.337E-03 0.428E-03
0.265E+01 -.152E+03 -.253E+02 -.437E+01 0.159E+03 0.286E+02 0.172E+01 -.699E+01 -.335E+01 -.341E-04 -.153E-03 0.115E-03
-.500E+02 -.745E+02 -.284E+02 0.561E+02 0.749E+02 0.328E+02 -.602E+01 -.414E+00 -.446E+01 -.519E-03 0.305E-03 -.316E-04
0.404E+01 0.545E+00 -.705E+02 -.446E+01 -.372E+00 0.773E+02 0.420E+00 -.148E+00 -.677E+01 -.772E-04 -.183E-03 -.343E-03
-.352E+01 0.175E+03 0.400E+02 0.359E+01 -.182E+03 -.440E+02 -.129E+00 0.714E+01 0.404E+01 -.124E-03 0.624E-03 -.259E-03
-.215E+02 0.942E+02 0.557E+02 0.256E+02 -.942E+02 -.623E+02 -.400E+01 0.778E-02 0.652E+01 0.369E-03 0.229E-03 0.929E-03
0.498E+02 0.149E+03 -.453E+02 -.549E+02 -.153E+03 0.486E+02 0.529E+01 0.483E+01 -.361E+01 0.875E-04 0.879E-03 -.328E-03
0.611E+02 0.124E+03 -.338E+02 -.680E+02 -.127E+03 0.377E+02 0.678E+01 0.298E+01 -.368E+01 -.301E-03 0.151E-02 0.566E-03
0.482E+02 0.159E+03 -.187E+02 -.538E+02 -.165E+03 0.212E+02 0.553E+01 0.568E+01 -.255E+01 0.251E-03 0.812E-03 0.229E-03
-.300E+02 0.174E+03 0.289E+02 0.329E+02 -.181E+03 -.317E+02 -.281E+01 0.730E+01 0.285E+01 0.814E-03 0.159E-03 0.134E-03
-.266E+02 0.917E+02 0.479E+02 0.304E+02 -.916E+02 -.549E+02 -.374E+01 -.995E-01 0.681E+01 0.165E-03 0.630E-03 -.267E-03
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.219E+01 -.642E+00 -.188E+01 0.264E-02 0.309E-02 -.624E-03
-.655E+00 -.754E+03 0.173E+03 0.261E+00 0.755E+03 -.175E+03 0.393E+00 -.122E+01 0.268E+01 0.364E-03 0.264E-03 -.105E-02
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.115E+03 0.238E+01 -.118E+01 -.121E+01 -.195E-02 0.380E-02 -.265E-02
-.128E+03 -.726E+03 -.416E+02 0.131E+03 0.727E+03 0.429E+02 -.246E+01 -.113E+01 -.136E+01 0.349E-02 0.155E-02 0.341E-03
-----------------------------------------------------------------------------------------------
-.951E+01 -.199E+02 -.196E+02 -.171E-12 -.148E-11 0.121E-12 0.949E+01 0.200E+02 0.196E+02 0.676E-01 -.107E-01 -.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11186 11.79262 0.68167 0.012650 -0.021257 0.009081
0.02672 13.69811 4.77273 -0.057033 0.016917 -0.009816
1.90845 11.77097 2.17017 -0.000028 0.003706 -0.009688
1.91454 13.78776 3.41210 0.032578 0.053603 -0.009907
0.00000 6.00516 4.68704 -0.217547 -0.094715 0.916658
1.91578 6.00516 3.44091 -0.015258 -0.223347 -0.929311
0.00000 7.85188 0.68394 0.104337 -0.431423 -0.724283
1.91578 7.85188 2.02538 -0.274554 0.538082 -0.033223
0.00000 9.78944 4.73287 0.135475 -0.284100 0.051192
1.91578 9.78944 3.39507 0.121368 -0.295036 0.007723
0.03527 11.72791 6.04228 0.012194 -0.016649 0.022045
0.01812 13.85352 10.19512 0.003001 0.103812 0.071110
1.92338 11.78624 7.47355 0.000257 0.016524 -0.003772
1.87638 13.79835 8.80738 0.030507 -0.024882 0.004599
1.91578 6.00516 8.85954 -0.581730 0.675537 0.042569
0.00000 7.85188 6.10257 0.056421 0.319874 -0.239112
1.91578 7.85188 7.44401 0.172445 0.033747 -0.301427
0.00000 9.78944 10.15150 0.444235 -0.305995 0.699794
1.91578 9.78944 8.81370 0.031049 0.036450 -0.306106
3.73212 11.71488 0.73165 0.004008 0.005474 0.008605
3.88244 13.77549 4.67953 -0.026206 -0.065194 -0.047179
5.78482 11.72198 2.05414 -0.010654 0.000903 0.003679
5.81100 13.66188 3.36354 0.031289 -0.032042 0.055524
3.83155 6.00516 4.68704 -0.016646 0.600237 1.044144
5.74733 6.00516 3.44091 0.263641 -0.198560 -0.619604
3.83155 7.85188 0.68394 0.003310 0.342015 -0.137503
5.74733 7.85188 2.02538 0.113411 0.323416 -0.215282
3.83155 9.78944 4.73287 -0.168350 -0.444735 0.261183
5.74733 9.78944 3.39507 -0.127661 -0.061770 -0.006455
3.78357 11.78634 6.00098 0.004171 -0.009617 0.004686
3.71828 13.74103 10.25142 -0.009959 -0.025300 -0.037181
5.72046 11.67393 7.26206 -0.005727 -0.002994 -0.014159
5.70666 13.29645 9.03733 -0.015179 0.071519 -0.029455
3.83155 6.00516 10.10567 -0.195152 -0.375057 1.004100
5.74733 6.00516 8.85954 0.838985 0.456373 -0.446753
5.74733 7.85188 7.44401 -0.227876 -0.180236 -0.032018
3.83155 9.78944 10.15150 -0.386556 -0.281662 0.388250
5.74733 9.78944 8.81370 -0.099605 0.404032 -0.730418
2.08976 16.84769 7.93222 -0.002392 0.000666 0.035398
3.95702 16.85566 5.42169 0.014744 0.079956 0.024753
1.86359 15.21504 7.84354 -0.010622 0.006673 -0.008666
4.02147 15.23565 5.52492 0.008580 0.017275 0.036804
7.52240 15.01407 5.79633 0.006504 -0.019802 -0.018255
1.73583 15.16091 2.49344 0.019478 -0.035211 0.004934
0.07594 15.30430 0.16150 -0.021375 -0.093806 -0.017892
5.83242 15.01225 2.28258 -0.005234 0.009775 -0.023442
3.69980 15.01966 0.50504 -0.018438 0.019518 0.007911
5.79353 11.75899 9.81879 0.013653 -0.068043 0.012210
-0.13250 4.61536 5.68495 0.112375 -0.060602 0.055550
2.05080 4.59014 2.54629 -0.113283 -0.097019 0.207565
1.71443 4.47071 8.21605 -0.231739 -0.256252 0.043138
3.92543 4.70934 5.72768 0.108935 0.027366 -0.011044
5.80337 4.50155 2.66052 0.085261 0.016971 -0.046925
3.65313 4.63644 0.27570 0.025934 -0.049676 0.087508
6.17422 4.54778 8.19855 0.034350 -0.149322 0.303120
2.40386 17.49210 6.21657 0.028987 -0.004884 -0.037283
3.97081 21.24582 5.06742 -0.000753 0.004250 -0.000074
2.88794 21.30157 4.90112 -0.016174 0.003859 0.001204
1.54694 17.19725 5.58530 -0.012321 -0.004751 -0.002138
4.41812 22.22891 4.87793 0.003759 0.019483 -0.000495
2.43218 18.59276 6.25249 0.007548 -0.009148 -0.004946
4.40842 20.50771 4.38517 0.003737 -0.004003 -0.006876
4.17305 20.94861 6.10354 0.002699 -0.000765 0.015288
0.51703 15.05536 6.52605 0.004060 0.005557 0.012535
2.33578 15.25611 1.71036 -0.019621 -0.001221 0.024718
7.24041 15.34220 1.01030 0.024119 -0.015269 -0.045481
5.61585 15.86607 2.71922 -0.004281 0.020801 0.010242
4.50459 15.05002 1.08782 0.016773 0.008584 0.011355
5.73243 11.79404 10.81556 -0.001234 0.023478 0.045498
7.54665 3.77907 5.18586 -0.056247 -0.016685 0.036232
2.57639 4.61848 1.70747 0.085973 -0.008037 -0.043493
1.06535 3.89614 8.67491 0.142367 0.219182 -0.240984
3.10937 4.37792 6.14463 -0.124218 0.050873 0.163757
5.14994 3.85822 2.97525 -0.151801 -0.087038 -0.065697
3.98486 3.79521 10.76122 0.063364 -0.080863 -0.013204
6.65166 4.58821 7.33384 0.035941 -0.064975 -0.236708
3.64944 17.30900 9.17413 -0.011561 -0.003184 -0.010331
4.02177 17.45837 3.42518 -0.001049 -0.007616 0.003851
0.42581 17.75332 8.71123 0.005429 0.004485 -0.005440
5.61274 17.71993 6.25163 -0.031838 -0.028232 -0.016488
-----------------------------------------------------------------------------------
total drift: 0.041044 0.080761 -0.006638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7538540772 eV
energy without entropy= -425.7699412831 energy(sigma->0) = -425.75921648
d Force = 0.1620459E-02[ 0.306E-03, 0.294E-02] d Energy = 0.1612387E-02 0.807E-05
d Force =-0.1001339E+01[-0.985E+00,-0.102E+01] d Ewald =-0.1001324E+01-0.151E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4851001E-02 (-0.6277244E+00)
number of electron 305.0000000 magnetization
augmentation part -2.5614637 magnetization
free energy = -0.425749004281E+03 energy without entropy= -0.425766649272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1672632E-01 (-0.1822916E-01)
number of electron 305.0000000 magnetization
augmentation part -2.5635768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
0.8551
free energy = -0.425765730605E+03 energy without entropy= -0.425783041323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7308368E-03 (-0.2391836E-03)
number of electron 305.0000000 magnetization
augmentation part -2.5625118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
1.0385 1.9722
free energy = -0.425764999768E+03 energy without entropy= -0.425782128583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1155659E-03 (-0.3856882E-03)
number of electron 305.0000000 magnetization
augmentation part -2.5625852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
2.0261 0.9546 0.7913
free energy = -0.425765115334E+03 energy without entropy= -0.425782535595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2261019E-04 (-0.9474043E-04)
number of electron 305.0000000 magnetization
augmentation part -2.5633091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.3074 0.8881 1.0293 1.0293
free energy = -0.425765137944E+03 energy without entropy= -0.425782369283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2462227E-04 (-0.5105231E-04)
number of electron 305.0000000 magnetization
augmentation part -2.5627876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.3940 1.0495 1.0495 0.7625 0.7625
free energy = -0.425765162566E+03 energy without entropy= -0.425782574426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1684883E-04 (-0.6126028E-05)
number of electron 305.0000000 magnetization
augmentation part -2.5628787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.3825 0.9505 0.9505 1.1587 1.1587 0.6506
free energy = -0.425765179415E+03 energy without entropy= -0.425782442369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1916334E-04 (-0.1433822E-05)
number of electron 305.0000000 magnetization
augmentation part -2.5629879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.5608 1.0083 1.0083 1.3803 1.3803 0.9071 0.6357
free energy = -0.425765198579E+03 energy without entropy= -0.425782478481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 9) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2570924E-04 (-0.1701099E-05)
number of electron 305.0000000 magnetization
augmentation part -2.5630005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.5484 1.4552 1.4552 0.9472 0.9472 0.9391 0.7737 0.6468
free energy = -0.425765224288E+03 energy without entropy= -0.425782495505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 10) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.9454612E-05 (-0.3515289E-06)
number of electron 305.0000000 magnetization
augmentation part -2.5630005 magnetization
free energy = -0.425765233743E+03 energy without entropy= -0.425782510985E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5874 2 -88.7569 3 -88.3570 4 -88.6834 5 -88.9540
6 -88.9362 7 -88.3143 8 -88.4450 9 -88.5321 10 -88.4414
11 -88.4504 12 -88.7515 13 -88.7036 14 -89.1405 15 -89.2635
16 -88.5656 17 -88.6467 18 -88.4970 19 -88.6145 20 -88.5988
21 -89.0620 22 -88.6365 23 -89.0427 24 -89.5704 25 -88.9648
26 -88.4766 27 -88.4912 28 -88.5346 29 -88.5718 30 -88.5162
31 -88.9458 32 -88.4814 33 -88.7489 34 -89.0551 35 -89.2655
36 -88.5472 37 -88.5231 38 -88.6199 39 -90.4348 40 -90.4301
41 -76.4266 42 -76.1920 43 -75.5952 44 -75.3307 45 -75.4062
46 -76.4996 47 -75.8377 48 -76.3537 49 -76.2995 50 -75.5906
51 -76.3354 52 -76.4511 53 -75.9230 54 -76.2833 55 -76.0405
56 -54.0028 57 -53.1484 58 -36.7136 59 -37.8117 60 -36.7098
61 -37.8507 62 -36.6428 63 -36.6898 64 -39.5725 65 -38.9547
66 -39.2056 67 -40.3344 68 -39.4467 69 -40.2532 70 -40.4964
71 -39.2439 72 -40.4991 73 -40.3256 74 -40.1949 75 -40.5454
76 -39.5083 77 -95.9122 78 -96.1465 79 -95.8271 80 -95.8521
E-fermi : 0.7923 XC(G=0): -5.7036 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9125 2.00000
2 -20.7786 2.00000
3 -20.6961 2.00000
4 -20.6145 2.00000
5 -20.5711 2.00000
6 -20.5483 2.00000
7 -20.4388 2.00000
8 -20.2152 2.00000
9 -20.2096 2.00000
10 -20.1751 2.00000
11 -20.0975 2.00000
12 -19.8663 2.00000
13 -19.7668 2.00000
14 -19.7268 2.00000
15 -19.5253 2.00000
16 -16.2921 2.00000
17 -16.1274 2.00000
18 -15.6101 2.00000
19 -15.5258 2.00000
20 -13.0283 2.00000
21 -12.0847 2.00000
22 -10.9889 2.00000
23 -10.5901 2.00000
24 -10.5028 2.00000
25 -10.2137 2.00000
26 -10.0358 2.00000
27 -9.8489 2.00000
28 -9.6927 2.00000
29 -9.6366 2.00000
30 -9.3983 2.00000
31 -9.3363 2.00000
32 -9.2549 2.00000
33 -9.1703 2.00000
34 -9.0537 2.00000
35 -9.0367 2.00000
36 -9.0106 2.00000
37 -8.8836 2.00000
38 -8.8395 2.00000
39 -8.7574 2.00000
40 -8.5368 2.00000
41 -8.4069 2.00000
42 -8.3423 2.00000
43 -8.2868 2.00000
44 -8.2543 2.00000
45 -8.1078 2.00000
46 -7.9626 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.038 26.564 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.564 37.072 0.000 -0.001 -0.003 0.000 -0.002 -0.006
0.000 0.000 4.269 0.000 -0.000 7.960 0.000 -0.000
-0.001 -0.001 0.000 4.270 0.000 0.000 7.962 0.001
-0.002 -0.003 -0.000 0.000 4.271 -0.000 0.001 7.964
0.000 0.000 7.960 0.000 -0.000 14.851 0.000 -0.000
-0.002 -0.002 0.000 7.962 0.001 0.000 14.856 0.001
-0.004 -0.006 -0.000 0.001 7.964 -0.000 0.001 14.858
total augmentation occupancy for first ion, spin component: 1
5.328 -1.982 -0.004 0.199 -0.053 0.005 -0.059 0.025
-1.982 0.893 0.003 -0.132 0.075 -0.003 0.029 -0.026
-0.004 0.003 2.732 -0.002 0.017 -0.598 0.000 -0.005
0.199 -0.132 -0.002 2.737 0.140 0.000 -0.604 -0.042
-0.053 0.075 0.017 0.140 2.836 -0.005 -0.043 -0.641
0.005 -0.003 -0.598 0.000 -0.005 0.139 0.000 0.001
-0.059 0.029 0.000 -0.604 -0.043 0.000 0.143 0.014
0.025 -0.026 -0.005 -0.042 -0.641 0.001 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25239.82688-30556.80608 25741.87777 107.76768 141.08942 -237.14666
Hartree 29275.77062-25912.26152 29267.10955 53.18321 41.78219 -75.63476
E(xc) -1156.97268 -1154.37662 -1154.36671 0.29558 0.46540 -0.73572
Local -58694.54446 52436.57174-59083.79741 -140.84381 -160.42589 271.72339
n-local 1434.33473 1432.78656 1423.06871 -0.21022 1.82858 -3.05546
augment -204.68716 -212.09217 -208.94745 -0.81681 -1.03613 3.76680
Kinetic 3989.89295 3824.50353 3890.47562 -19.66469 -25.35169 43.15146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9813705 -12.3140857 4.7805689 -0.2890712 -1.6481253 2.0690400
in kB 9.8886524 -9.3803434 3.6416328 -0.2202021 -1.2554713 1.5761061
external PRESSURE = 1.3833139 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11145 11.79171 0.68301 0.020456 -0.021399 0.006393
0.02754 13.69914 4.77218 -0.076881 -0.020535 0.002267
1.90910 11.77078 2.17050 -0.016652 0.016754 0.002208
1.91290 13.78931 3.41283 0.077698 0.008514 -0.009563
0.00000 6.00516 4.68704 -0.205752 -0.126034 0.893927
1.91578 6.00516 3.44091 -0.003704 -0.283875 -0.979821
0.00000 7.85188 0.68394 0.103048 -0.430868 -0.723364
1.91578 7.85188 2.02538 -0.272862 0.532763 -0.033911
0.00000 9.78944 4.73287 0.135933 -0.284260 0.050438
1.91578 9.78944 3.39507 0.121743 -0.298716 0.007607
0.03536 11.72731 6.04361 0.027464 -0.002188 -0.000482
0.01802 13.85242 10.19525 0.000938 0.114311 0.085558
1.92410 11.78651 7.47394 -0.009613 0.016998 0.002620
1.87573 13.79944 8.80726 0.035845 -0.057610 0.012905
1.91578 6.00516 8.85954 -0.572716 0.597920 0.014248
0.00000 7.85188 6.10257 0.057286 0.311269 -0.231147
1.91578 7.85188 7.44401 0.174627 0.040952 -0.299549
0.00000 9.78944 10.15150 0.441109 -0.306262 0.701521
1.91578 9.78944 8.81370 0.030545 0.036328 -0.305860
3.73107 11.71529 0.73195 0.017354 0.003103 -0.000198
3.88383 13.77408 4.67908 -0.067668 -0.035511 -0.023583
5.78402 11.72194 2.05432 -0.010456 0.008946 0.012498
5.81040 13.66206 3.36525 0.054248 -0.020512 0.008357
3.83155 6.00516 4.68704 -0.041955 0.599657 1.042439
5.74733 6.00516 3.44091 0.265293 -0.206368 -0.596971
3.83155 7.85188 0.68394 0.003870 0.336411 -0.130684
5.74733 7.85188 2.02538 0.109294 0.323423 -0.217417
3.83155 9.78944 4.73287 -0.168133 -0.450509 0.259365
5.74733 9.78944 3.39507 -0.128774 -0.064586 -0.006211
3.78333 11.78548 6.00212 0.023803 -0.005379 0.000219
3.71805 13.74065 10.25048 -0.023536 0.036421 0.023933
5.72211 11.67407 7.26253 -0.032705 0.001091 -0.005671
5.70590 13.29706 9.03890 -0.003269 0.059961 -0.048350
3.83155 6.00516 10.10567 -0.188980 -0.482036 1.049363
5.74733 6.00516 8.85954 0.837873 0.482016 -0.443634
5.74733 7.85188 7.44401 -0.225325 -0.172452 -0.029256
3.83155 9.78944 10.15150 -0.387332 -0.281086 0.386914
5.74733 9.78944 8.81370 -0.095272 0.401836 -0.730371
2.08986 16.84724 7.93138 -0.003314 0.016325 0.052197
3.95643 16.85577 5.42219 0.053013 0.044639 -0.004121
1.86298 15.21437 7.84379 -0.009522 0.039852 -0.024444
4.02202 15.23514 5.52547 0.004422 0.017051 0.026430
7.52296 15.01334 5.79603 0.002246 0.003877 -0.004973
1.73634 15.16001 2.49371 -0.005182 0.001711 0.002936
0.07650 15.30398 0.16079 -0.024843 -0.099625 -0.009526
5.83236 15.01292 2.28236 -0.008494 -0.007222 0.000129
3.69846 15.02146 0.50639 0.021961 -0.032230 -0.010835
5.79263 11.75925 9.81966 0.010568 -0.064715 0.019438
-0.12651 4.61005 5.67766 0.092363 -0.016284 0.128577
2.05111 4.58750 2.54295 -0.126017 -0.024471 0.286996
1.72456 4.46443 8.21493 0.000136 0.059730 -0.068460
3.92244 4.72011 5.73899 -0.078756 -0.069393 0.113212
5.81560 4.49843 2.66965 -0.060671 -0.147074 0.001586
3.66042 4.62665 0.27200 -0.012587 0.133637 0.087796
6.18003 4.55048 8.19750 0.207656 -0.140584 -0.005625
2.40461 17.49174 6.21522 0.006762 -0.010512 -0.003028
3.97059 21.24692 5.06770 -0.001473 0.005007 0.000552
2.88764 21.30243 4.90169 -0.015340 0.004034 0.001190
1.54755 17.19667 5.58494 -0.020399 -0.006143 -0.011920
4.41759 22.23019 4.87831 0.003473 0.018382 -0.000278
2.43269 18.59196 6.25189 0.006883 0.003732 -0.005442
4.40818 20.50908 4.38524 0.004766 -0.005255 -0.008393
4.17313 20.94955 6.10374 0.002927 -0.000381 0.015052
0.51720 15.05548 6.52584 0.006528 0.004349 0.015697
2.33586 15.25674 1.71110 -0.002556 -0.002815 0.005584
7.24178 15.34230 1.01030 0.027379 -0.015276 -0.054654
5.61474 15.86640 2.71955 -0.002547 0.017120 0.006271
4.50512 15.05116 1.08886 -0.022606 0.004144 -0.017703
5.73323 11.79504 10.81673 -0.002259 0.020730 0.036800
7.54606 3.77032 5.18537 -0.054061 -0.013074 0.000746
2.58405 4.61580 1.70973 0.091249 -0.009340 -0.077489
1.06081 3.91130 8.66339 -0.098942 -0.025856 -0.096019
3.10756 4.39417 6.17533 0.078364 0.144205 0.034948
5.14184 3.85718 2.95807 -0.008454 0.070766 -0.132194
4.00443 3.79035 10.76260 0.094802 -0.143781 -0.059988
6.65939 4.60042 7.32439 -0.123592 -0.105698 0.049508
3.64986 17.30934 9.17398 -0.024598 -0.009220 -0.021583
4.02213 17.45735 3.42444 -0.003068 -0.007481 0.015390
0.42553 17.75404 8.71089 0.021440 -0.005462 -0.014942
5.61303 17.71896 6.25135 -0.034503 -0.025889 -0.016156
-----------------------------------------------------------------------------------
total drift: 0.031432 0.085119 -0.000856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7652337425 eV
energy without entropy= -425.7825109855 energy(sigma->0) = -425.77099282
d Force = 0.1139951E-01[ 0.458E-02, 0.182E-01] d Energy = 0.1137967E-01 0.198E-04
d Force = 0.7381662E+01[ 0.748E+01, 0.728E+01] d Ewald = 0.7381848E+01-0.186E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011380 1 .order -0.011400 -0.018219 -0.004580
(g-gl).g = 0.367E-01 g.g = 0.356E-01 gl.gl = 0.388E-01
g(Force) = 0.356E-01 g(Stress)= 0.000E+00 ortho = 0.145E-02
gamma = 0.94756
trial = 0.49262
opt step = 0.65803 (harmonic = 0.65803) maximal distance =0.04101566
next E = -425.766022 (d E = -0.01217)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1034512E-02 (-0.7066602E-01)
number of electron 304.9999992 magnetization
augmentation part -2.5636420 magnetization
free energy = -0.425764189776E+03 energy without entropy= -0.425781993283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1882421E-02 (-0.2054156E-02)
number of electron 304.9999992 magnetization
augmentation part -2.5645012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
0.8446
free energy = -0.425766072197E+03 energy without entropy= -0.425783793513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8756683E-04 (-0.2654727E-04)
number of electron 304.9999992 magnetization
augmentation part -2.5640778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
1.0410 1.9697
free energy = -0.425765984631E+03 energy without entropy= -0.425783610301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1468527E-04 (-0.4778154E-04)
number of electron 304.9999992 magnetization
augmentation part -2.5637836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.0294 0.9695 0.7319
free energy = -0.425765999316E+03 energy without entropy= -0.425783739077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4516853E-05 (-0.1216750E-04)
number of electron 304.9999992 magnetization
augmentation part -2.5640789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.2652 0.8888 0.9575 0.9575
free energy = -0.425766003833E+03 energy without entropy= -0.425783674322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3528858E-05 (-0.5389556E-05)
number of electron 304.9999992 magnetization
augmentation part -2.5640789 magnetization
free energy = -0.425766007362E+03 energy without entropy= -0.425783739407E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5902 2 -88.7599 3 -88.3593 4 -88.6859 5 -88.9568
6 -88.9376 7 -88.3160 8 -88.4465 9 -88.5353 10 -88.4439
11 -88.4534 12 -88.7539 13 -88.7060 14 -89.1432 15 -89.2647
16 -88.5684 17 -88.6484 18 -88.4988 19 -88.6164 20 -88.6019
21 -89.0647 22 -88.6393 23 -89.0455 24 -89.5718 25 -88.9663
26 -88.4789 27 -88.4930 28 -88.5386 29 -88.5745 30 -88.5193
31 -88.9489 32 -88.4841 33 -88.7516 34 -89.0585 35 -89.2677
36 -88.5488 37 -88.5258 38 -88.6217 39 -90.4397 40 -90.4318
41 -76.4328 42 -76.1915 43 -75.5994 44 -75.3352 45 -75.4076
46 -76.4999 47 -75.8353 48 -76.3553 49 -76.3014 50 -75.5886
51 -76.3353 52 -76.4480 53 -75.9260 54 -76.2746 55 -76.0403
56 -54.0062 57 -53.1481 58 -36.7131 59 -37.8170 60 -36.7090
61 -37.8557 62 -36.6429 63 -36.6896 64 -39.5775 65 -38.9589
66 -39.2062 67 -40.3335 68 -39.4399 69 -40.2545 70 -40.4974
71 -39.2443 72 -40.5207 73 -40.2981 74 -40.1750 75 -40.5449
76 -39.4794 77 -95.9139 78 -96.1470 79 -95.8289 80 -95.8538
E-fermi : 0.7907 XC(G=0): -5.7046 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9140 2.00000
2 -20.7772 2.00000
3 -20.6927 2.00000
4 -20.6074 2.00000
5 -20.5675 2.00000
6 -20.5464 2.00000
7 -20.4449 2.00000
8 -20.2137 2.00000
9 -20.2013 2.00000
10 -20.1660 2.00000
11 -20.0926 2.00000
12 -19.8718 2.00000
13 -19.7619 2.00000
14 -19.7281 2.00000
15 -19.5295 2.00000
16 -16.2929 2.00000
17 -16.1282 2.00000
18 -15.6114 2.00000
19 -15.5270 2.00000
20 -13.0337 2.00000
21 -12.0844 2.00000
22 -10.9911 2.00000
23 -10.5922 2.00000
24 -10.5046 2.00000
25 -10.2152 2.00000
26 -10.0388 2.00000
27 -9.8491 2.00000
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31 -9.3385 2.00000
32 -9.2548 2.00000
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34 -9.0488 2.00000
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70 -5.4591 2.00000
71 -5.3677 2.00000
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74 -5.0997 2.00000
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78 -4.7077 2.00000
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80 -4.5658 2.00000
81 -4.5505 2.00000
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86 -4.3672 2.00000
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100 -3.5871 2.00000
101 -3.5390 2.00000
102 -3.4650 2.00000
103 -3.4438 2.00000
104 -3.3876 2.00000
105 -3.3579 2.00000
106 -3.3356 2.00000
107 -3.2770 2.00000
108 -3.2613 2.00000
109 -3.1979 2.00000
110 -3.1171 2.00000
111 -3.0502 2.00000
112 -2.9878 2.00000
113 -2.9082 2.00000
114 -2.8466 2.00000
115 -2.8004 2.00000
116 -2.7904 2.00000
117 -2.7084 2.00000
118 -2.6825 2.00000
119 -2.5987 2.00000
120 -2.5692 2.00000
121 -2.5592 2.00000
122 -2.5490 2.00000
123 -2.5022 2.00000
124 -2.4913 2.00000
125 -2.3355 2.00000
126 -2.1917 2.00000
127 -2.1569 2.00000
128 -2.0416 2.00000
129 -1.7959 2.00000
130 -1.7162 2.00000
131 -1.6213 2.00000
132 -1.5642 2.00000
133 -1.5055 2.00000
134 -1.3444 2.00000
135 -1.3334 2.00000
136 -1.2130 2.00000
137 -1.1749 2.00000
138 -1.0959 2.00000
139 -1.0027 2.00000
140 -0.9657 2.00000
141 -0.9065 2.00000
142 -0.8450 2.00000
143 -0.7683 2.00000
144 -0.7272 2.00000
145 -0.5980 2.00000
146 -0.5575 2.00000
147 -0.4213 2.00000
148 -0.2344 2.00000
149 -0.1693 2.00000
150 0.0117 2.00000
151 0.3767 2.01267
152 0.6004 2.03868
153 0.9012 0.20489
154 1.0788 -0.06041
155 1.2800 -0.00293
156 1.5783 -0.00000
157 1.8022 -0.00000
158 1.8918 -0.00000
159 1.9615 -0.00000
160 2.0458 -0.00000
161 2.0938 -0.00000
162 2.1768 -0.00000
163 2.2274 -0.00000
164 2.2913 -0.00000
165 2.3976 -0.00000
166 2.4584 -0.00000
167 2.5845 -0.00000
168 2.7101 -0.00000
169 2.7495 -0.00000
170 2.8531 -0.00000
171 2.9138 -0.00000
172 3.0057 -0.00000
173 3.1430 -0.00000
174 3.2669 -0.00000
175 3.3177 -0.00000
176 3.4109 -0.00000
177 3.5218 -0.00000
178 3.5811 -0.00000
179 3.6367 -0.00000
180 3.7224 -0.00000
181 3.7481 -0.00000
182 3.8050 -0.00000
183 3.8365 -0.00000
184 3.8795 -0.00000
185 3.9708 -0.00000
186 4.0145 -0.00000
187 4.0922 -0.00000
188 4.1829 -0.00000
189 4.1925 -0.00000
190 4.2153 -0.00000
191 4.2700 -0.00000
192 4.3164 -0.00000
193 4.4273 -0.00000
194 4.4594 -0.00000
195 4.5789 -0.00000
196 4.6430 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9135 2.00000
2 -20.7725 2.00000
3 -20.6721 2.00000
4 -20.6291 2.00000
5 -20.5756 2.00000
6 -20.5367 2.00000
7 -20.4433 2.00000
8 -20.2170 2.00000
9 -20.2018 2.00000
10 -20.1639 2.00000
11 -20.1062 2.00000
12 -19.8704 2.00000
13 -19.7623 2.00000
14 -19.7143 2.00000
15 -19.5325 2.00000
16 -16.2754 2.00000
17 -16.1360 2.00000
18 -15.6504 2.00000
19 -15.5008 2.00000
20 -13.0341 2.00000
21 -12.0842 2.00000
22 -10.5703 2.00000
23 -10.5654 2.00000
24 -10.4305 2.00000
25 -10.1719 2.00000
26 -10.1310 2.00000
27 -9.9442 2.00000
28 -9.8504 2.00000
29 -9.6821 2.00000
30 -9.6065 2.00000
31 -9.4231 2.00000
32 -9.3618 2.00000
33 -9.2535 2.00000
34 -9.1590 2.00000
35 -9.1217 2.00000
36 -9.0819 2.00000
37 -8.9473 2.00000
38 -8.8549 2.00000
39 -8.8143 2.00000
40 -8.6986 2.00000
41 -8.5105 2.00000
42 -8.4393 2.00000
43 -8.3414 2.00000
44 -8.2131 2.00000
45 -8.0094 2.00000
46 -7.9157 2.00000
47 -7.7722 2.00000
48 -7.5185 2.00000
49 -7.3578 2.00000
50 -7.2822 2.00000
51 -7.2674 2.00000
52 -7.1933 2.00000
53 -6.9791 2.00000
54 -6.9184 2.00000
55 -6.6939 2.00000
56 -6.5930 2.00000
57 -6.4302 2.00000
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61 -5.9753 2.00000
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63 -5.8422 2.00000
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65 -5.6096 2.00000
66 -5.5210 2.00000
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68 -5.4395 2.00000
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70 -5.3049 2.00000
71 -5.1813 2.00000
72 -5.1292 2.00000
73 -5.0386 2.00000
74 -4.9459 2.00000
75 -4.8443 2.00000
76 -4.7833 2.00000
77 -4.7090 2.00000
78 -4.6492 2.00000
79 -4.5535 2.00000
80 -4.5345 2.00000
81 -4.5185 2.00000
82 -4.5081 2.00000
83 -4.4954 2.00000
84 -4.4746 2.00000
85 -4.4575 2.00000
86 -4.2807 2.00000
87 -4.2523 2.00000
88 -4.2294 2.00000
89 -4.1942 2.00000
90 -4.1850 2.00000
91 -4.0999 2.00000
92 -4.0881 2.00000
93 -3.9727 2.00000
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98 -3.7889 2.00000
99 -3.7344 2.00000
100 -3.6323 2.00000
101 -3.6017 2.00000
102 -3.5805 2.00000
103 -3.4638 2.00000
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105 -3.3997 2.00000
106 -3.3558 2.00000
107 -3.3122 2.00000
108 -3.2561 2.00000
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110 -3.1566 2.00000
111 -3.1101 2.00000
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113 -2.9948 2.00000
114 -2.9628 2.00000
115 -2.9209 2.00000
116 -2.8552 2.00000
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120 -2.5674 2.00000
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122 -2.4899 2.00000
123 -2.4169 2.00000
124 -2.3663 2.00000
125 -2.3295 2.00000
126 -2.3046 2.00000
127 -2.2471 2.00000
128 -2.1718 2.00000
129 -2.1415 2.00000
130 -2.0613 2.00000
131 -2.0170 2.00000
132 -1.9315 2.00000
133 -1.7769 2.00000
134 -1.7656 2.00000
135 -1.6856 2.00000
136 -1.5664 2.00000
137 -1.4663 2.00000
138 -1.4020 2.00000
139 -1.2573 2.00000
140 -1.1194 2.00000
141 -1.0980 2.00000
142 -1.0190 2.00000
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144 -0.8736 2.00000
145 -0.8419 2.00000
146 -0.7728 2.00000
147 -0.6865 2.00000
148 -0.5964 2.00000
149 -0.5336 2.00000
150 -0.3656 2.00000
151 -0.1438 2.00000
152 0.1784 2.00013
153 0.6242 1.99580
154 1.0175 -0.06805
155 1.4443 -0.00004
156 1.6724 -0.00000
157 1.7292 -0.00000
158 1.8417 -0.00000
159 2.2052 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9138 2.00000
2 -20.7767 2.00000
3 -20.6885 2.00000
4 -20.6132 2.00000
5 -20.5745 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25240.24915-30557.04567 25739.17178 106.46524 141.81031 -237.83840
Hartree 29274.10224-25910.90256 29264.73752 52.89198 42.30851 -75.97120
E(xc) -1156.93842 -1154.34759 -1154.34182 0.29360 0.46972 -0.73497
Local -58692.80125 52435.17992-59078.99213 -139.39026 -161.55453 272.77477
n-local 1434.44032 1432.69765 1423.12613 -0.24382 1.78945 -3.11985
augment -204.72582 -212.07487 -208.94090 -0.80702 -1.04046 3.76871
Kinetic 3989.26178 3824.64900 3890.53911 -19.52524 -25.43531 43.20305
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9484852 -12.4836295 4.6601697 -0.3155316 -1.6523080 2.0821040
in kB 9.8636018 -9.5094946 3.5499178 -0.2403585 -1.2586575 1.5860577
external PRESSURE = 1.3013417 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.277E+01 0.565E+03 -.136E+02 -.174E+02 -.553E+03 0.418E+02 0.146E+02 -.116E+02 -.281E+02 0.107E-01 -.108E-01 0.678E-03
0.176E+02 0.609E+03 -.759E+02 -.271E+02 -.638E+03 0.933E+02 0.975E+01 0.289E+02 -.175E+02 0.270E-02 0.601E-02 0.216E-03
0.379E+02 -.418E+03 0.287E+02 -.369E+02 0.417E+03 -.279E+02 -.110E+01 0.103E+01 -.806E+00 0.204E-03 0.180E-02 -.713E-03
-.381E+00 -.261E+03 0.137E+02 0.529E+00 0.261E+03 -.138E+02 -.149E+00 0.184E+00 0.900E-01 -.121E-03 0.194E-03 0.172E-03
0.525E+02 -.656E+02 0.119E+02 -.579E+02 0.659E+02 -.128E+02 0.541E+01 -.284E+00 0.844E+00 0.786E-04 -.101E-03 0.459E-04
0.461E+02 -.913E+02 0.397E+02 -.503E+02 0.899E+02 -.428E+02 0.423E+01 0.138E+01 0.311E+01 0.156E-03 0.494E-03 0.958E-04
-.216E+02 -.865E+02 0.114E+02 0.238E+02 0.915E+02 -.123E+02 -.224E+01 -.492E+01 0.952E+00 -.588E-04 -.305E-03 -.364E-05
0.911E+01 -.152E+03 0.233E+01 -.901E+01 0.158E+03 -.219E+01 -.943E-01 -.544E+01 -.149E+00 0.823E-05 0.287E-04 -.620E-04
-.222E+02 -.482E+02 0.392E+02 0.244E+02 0.444E+02 -.426E+02 -.222E+01 0.373E+01 0.345E+01 -.103E-04 0.385E-04 0.842E-04
-.103E+02 -.605E+02 -.488E+02 0.113E+02 0.590E+02 0.540E+02 -.104E+01 0.149E+01 -.519E+01 -.354E-04 -.847E-04 -.708E-04
-.304E+02 -.583E+02 -.463E+02 0.355E+02 0.588E+02 0.522E+02 -.514E+01 -.516E+00 -.592E+01 -.510E-04 0.481E-03 -.966E-04
-.299E+02 -.860E+02 0.503E+02 0.345E+02 0.869E+02 -.564E+02 -.452E+01 -.962E+00 0.614E+01 0.820E-05 0.439E-03 0.515E-04
0.307E+02 -.888E+02 -.555E+02 -.345E+02 0.893E+02 0.623E+02 0.386E+01 -.517E+00 -.683E+01 0.408E-04 0.496E-03 -.159E-04
0.269E+01 -.152E+03 -.253E+02 -.442E+01 0.159E+03 0.286E+02 0.172E+01 -.698E+01 -.335E+01 0.973E-05 0.479E-03 0.458E-04
-.499E+02 -.744E+02 -.281E+02 0.559E+02 0.748E+02 0.325E+02 -.598E+01 -.405E+00 -.442E+01 -.918E-04 0.563E-03 0.452E-04
0.389E+01 0.456E+00 -.705E+02 -.430E+01 -.280E+00 0.773E+02 0.405E+00 -.156E+00 -.676E+01 -.111E-03 -.312E-03 -.252E-03
-.280E+01 0.175E+03 0.393E+02 0.280E+01 -.182E+03 -.433E+02 -.563E-01 0.721E+01 0.398E+01 -.133E-03 0.141E-02 -.293E-03
-.226E+02 0.940E+02 0.553E+02 0.268E+02 -.941E+02 -.619E+02 -.409E+01 0.968E-02 0.650E+01 0.758E-03 0.573E-03 0.591E-03
0.525E+02 0.148E+03 -.452E+02 -.584E+02 -.153E+03 0.488E+02 0.570E+01 0.481E+01 -.367E+01 -.573E-03 0.851E-03 0.172E-03
0.593E+02 0.123E+03 -.346E+02 -.657E+02 -.125E+03 0.384E+02 0.653E+01 0.282E+01 -.377E+01 0.581E-03 0.192E-02 -.539E-03
0.495E+02 0.158E+03 -.157E+02 -.551E+02 -.164E+03 0.178E+02 0.559E+01 0.550E+01 -.219E+01 -.615E-03 0.595E-03 0.845E-03
-.316E+02 0.173E+03 0.284E+02 0.347E+02 -.181E+03 -.313E+02 -.298E+01 0.732E+01 0.282E+01 0.223E-03 0.163E-02 0.852E-03
-.257E+02 0.903E+02 0.467E+02 0.291E+02 -.902E+02 -.531E+02 -.355E+01 -.179E+00 0.652E+01 -.350E-03 0.775E-03 0.695E-04
-.117E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.221E+01 -.654E+00 -.190E+01 0.818E-03 0.371E-02 -.679E-03
-.689E+00 -.754E+03 0.172E+03 0.297E+00 0.755E+03 -.175E+03 0.388E+00 -.122E+01 0.270E+01 0.132E-03 0.201E-02 -.255E-03
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.114E+03 0.240E+01 -.120E+01 -.122E+01 -.861E-03 0.386E-02 -.909E-03
-.128E+03 -.725E+03 -.415E+02 0.131E+03 0.727E+03 0.429E+02 -.247E+01 -.112E+01 -.136E+01 0.429E-03 0.181E-02 0.475E-04
-----------------------------------------------------------------------------------------------
-.777E+01 -.212E+02 -.193E+02 0.000E+00 0.000E+00 0.568E-13 0.777E+01 0.212E+02 0.192E+02 0.351E-01 0.705E-02 0.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11131 11.79141 0.68346 0.023732 -0.023972 0.005458
0.02782 13.69949 4.77200 -0.082922 -0.034077 0.006810
1.90931 11.77072 2.17061 -0.022560 0.021140 0.006359
1.91236 13.78983 3.41307 0.094226 -0.008506 -0.008894
0.00000 6.00516 4.68704 -0.201982 -0.136855 0.886727
1.91578 6.00516 3.44091 -0.000873 -0.303930 -0.996747
0.00000 7.85188 0.68394 0.102517 -0.430584 -0.722995
1.91578 7.85188 2.02538 -0.272594 0.531215 -0.034213
0.00000 9.78944 4.73287 0.135952 -0.284146 0.050366
1.91578 9.78944 3.39507 0.122167 -0.299479 0.007811
0.03539 11.72711 6.04406 0.032668 0.003233 -0.008897
0.01799 13.85205 10.19530 0.000609 0.118594 0.089716
1.92434 11.78660 7.47408 -0.013053 0.017187 0.004912
1.87551 13.79980 8.80722 0.036355 -0.068114 0.016627
1.91578 6.00516 8.85954 -0.568966 0.571910 0.004929
0.00000 7.85188 6.10257 0.057404 0.308590 -0.228357
1.91578 7.85188 7.44401 0.175252 0.043652 -0.298909
0.00000 9.78944 10.15150 0.439930 -0.306216 0.702352
1.91578 9.78944 8.81370 0.030239 0.036408 -0.305595
3.73072 11.71543 0.73205 0.022394 0.001656 -0.003304
3.88430 13.77361 4.67892 -0.078259 -0.025569 -0.013876
5.78375 11.72192 2.05438 -0.010378 0.011654 0.015602
5.81020 13.66213 3.36582 0.062516 -0.017735 -0.006143
3.83155 6.00516 4.68704 -0.050664 0.597636 1.043275
5.74733 6.00516 3.44091 0.266797 -0.209045 -0.589985
3.83155 7.85188 0.68394 0.003892 0.334625 -0.128279
5.74733 7.85188 2.02538 0.107945 0.323651 -0.218158
3.83155 9.78944 4.73287 -0.168156 -0.452328 0.259220
5.74733 9.78944 3.39507 -0.129730 -0.065108 -0.005899
3.78325 11.78519 6.00250 0.030308 -0.004024 -0.001643
3.71797 13.74052 10.25016 -0.028202 0.056935 0.044432
5.72266 11.67411 7.26269 -0.042680 0.002436 -0.002549
5.70565 13.29726 9.03943 -0.000024 0.057193 -0.054722
3.83155 6.00516 10.10567 -0.186450 -0.517662 1.064488
5.74733 6.00516 8.85954 0.837442 0.489829 -0.442966
5.74733 7.85188 7.44401 -0.224615 -0.169617 -0.028283
3.83155 9.78944 10.15150 -0.387739 -0.280769 0.386588
5.74733 9.78944 8.81370 -0.093909 0.401177 -0.730210
2.08990 16.84709 7.93109 -0.003752 0.021613 0.057886
3.95623 16.85581 5.42236 0.065712 0.033032 -0.014572
1.86278 15.21415 7.84387 -0.009419 0.050832 -0.030214
4.02221 15.23497 5.52566 0.002988 0.016938 0.023541
7.52315 15.01310 5.79593 0.000258 0.012309 -0.000447
1.73651 15.15971 2.49380 -0.013920 0.014533 0.002519
0.07669 15.30387 0.16055 -0.026181 -0.101263 -0.006459
5.83234 15.01315 2.28228 -0.009582 -0.013064 0.007809
3.69801 15.02207 0.50685 0.035183 -0.049527 -0.017218
5.79233 11.75934 9.81996 0.009508 -0.063529 0.021818
-0.12449 4.60827 5.67521 0.084963 -0.001647 0.152163
2.05122 4.58662 2.54183 -0.129558 0.001924 0.313174
1.72797 4.46231 8.21456 0.082468 0.159415 -0.107346
3.92144 4.72372 5.74279 -0.143353 -0.102492 0.154704
5.81971 4.49739 2.67271 -0.120786 -0.206757 0.016711
3.66287 4.62336 0.27077 -0.024023 0.192617 0.086386
6.18198 4.55138 8.19714 0.262213 -0.135434 -0.105424
2.40486 17.49162 6.21477 -0.000645 -0.012313 0.008770
3.97052 21.24728 5.06780 -0.001969 0.005074 0.000973
2.88753 21.30272 4.90188 -0.015178 0.004115 0.001318
1.54775 17.19647 5.58482 -0.023418 -0.006587 -0.015138
4.41741 22.23062 4.87844 0.003270 0.018086 -0.000080
2.43286 18.59169 6.25168 0.006516 0.008289 -0.005431
4.40810 20.50953 4.38526 0.004963 -0.005623 -0.008748
4.17315 20.94986 6.10380 0.002903 -0.000180 0.015112
0.51726 15.05552 6.52577 0.007385 0.004064 0.017058
2.33589 15.25696 1.71135 0.003064 -0.003219 -0.000775
7.24224 15.34233 1.01030 0.028239 -0.015224 -0.057484
5.61436 15.86651 2.71967 -0.002146 0.016175 0.005196
4.50530 15.05155 1.08921 -0.035720 0.002783 -0.027099
5.73349 11.79537 10.81713 -0.002729 0.019920 0.034259
7.54586 3.76738 5.18520 -0.053701 -0.010711 -0.010017
2.58662 4.61490 1.71049 0.092410 -0.009925 -0.087533
1.05929 3.91640 8.65952 -0.179711 -0.103719 -0.050595
3.10695 4.39962 6.18564 0.146638 0.174850 -0.011156
5.13913 3.85683 2.95231 0.049529 0.130434 -0.155185
4.01100 3.78872 10.76307 0.105266 -0.163741 -0.074998
6.66199 4.60452 7.32122 -0.174936 -0.120730 0.142095
3.65001 17.30945 9.17393 -0.028640 -0.010732 -0.025843
4.02225 17.45700 3.42419 -0.004051 -0.008160 0.018970
0.42543 17.75428 8.71078 0.026621 -0.008642 -0.018097
5.61313 17.71864 6.25126 -0.035264 -0.024768 -0.015651
-----------------------------------------------------------------------------------
total drift: 0.038910 0.079828 -0.010783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7660073616 eV
energy without entropy= -425.7837394068 energy(sigma->0) = -425.77191804
d Force = 0.7550051E-03[-0.277E-04, 0.154E-02] d Energy = 0.7736191E-03-0.186E-04
d Force = 0.2523324E+01[ 0.253E+01, 0.251E+01] d Ewald = 0.2523333E+01-0.896E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2668100E-02 (-0.5149604E+00)
number of electron 304.9999956 magnetization
augmentation part -2.5659271 magnetization
free energy = -0.425763335733E+03 energy without entropy= -0.425781494578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1381089E-01 (-0.1502489E-01)
number of electron 304.9999956 magnetization
augmentation part -2.5691828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
0.8576
free energy = -0.425777146619E+03 energy without entropy= -0.425795621180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5631373E-03 (-0.2433280E-03)
number of electron 304.9999956 magnetization
augmentation part -2.5681917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
1.0980 1.6686
free energy = -0.425776583482E+03 energy without entropy= -0.425794875074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1536890E-04 (-0.2230410E-03)
number of electron 304.9999956 magnetization
augmentation part -2.5676151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.0117 0.9243 0.9243
free energy = -0.425776568113E+03 energy without entropy= -0.425795186538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6039613E-04 (-0.7369451E-04)
number of electron 304.9999956 magnetization
augmentation part -2.5684165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
2.2966 0.8317 0.9655 0.9655
free energy = -0.425776628509E+03 energy without entropy= -0.425795001325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1447894E-04 (-0.2332617E-04)
number of electron 304.9999956 magnetization
augmentation part -2.5682202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.4125 1.0462 1.0462 0.6728 0.7478
free energy = -0.425776642988E+03 energy without entropy= -0.425795230334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1616509E-04 (-0.4460382E-05)
number of electron 304.9999956 magnetization
augmentation part -2.5682431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.4424 1.1464 1.1464 0.9487 0.9487 0.6236
free energy = -0.425776659153E+03 energy without entropy= -0.425795155237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1820384E-04 (-0.6356362E-06)
number of electron 304.9999956 magnetization
augmentation part -2.5682075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.6018 1.6843 0.9918 0.9918 1.2399 0.8932 0.6237
free energy = -0.425776677357E+03 energy without entropy= -0.425795159306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2598194E-04 (-0.1336852E-05)
number of electron 304.9999956 magnetization
augmentation part -2.5682562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.5850 1.4813 1.4813 0.9252 0.9252 0.9643 0.8018 0.6564
free energy = -0.425776703339E+03 energy without entropy= -0.425795213492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.8915609E-05 (-0.2655850E-06)
number of electron 304.9999956 magnetization
augmentation part -2.5682562 magnetization
free energy = -0.425776712255E+03 energy without entropy= -0.425795216845E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.5963 2 -88.7670 3 -88.3642 4 -88.6931 5 -88.9600
6 -88.9355 7 -88.3210 8 -88.4502 9 -88.5432 10 -88.4506
11 -88.4615 12 -88.7608 13 -88.7132 14 -89.1501 15 -89.2658
16 -88.5743 17 -88.6520 18 -88.5038 19 -88.6208 20 -88.6089
21 -89.0715 22 -88.6455 23 -89.0528 24 -89.5788 25 -88.9758
26 -88.4852 27 -88.5005 28 -88.5479 29 -88.5821 30 -88.5269
31 -88.9571 32 -88.4918 33 -88.7598 34 -89.0680 35 -89.2780
36 -88.5540 37 -88.5317 38 -88.6265 39 -90.4445 40 -90.4310
41 -76.4362 42 -76.1822 43 -75.6053 44 -75.3478 45 -75.4326
46 -76.5013 47 -75.8414 48 -76.3554 49 -76.2868 50 -75.5833
51 -76.3231 52 -76.4298 53 -75.9194 54 -76.2748 55 -76.0357
56 -54.0083 57 -53.1493 58 -36.7109 59 -37.8180 60 -36.7060
61 -37.8575 62 -36.6417 63 -36.6876 64 -39.5808 65 -38.9729
66 -39.2401 67 -40.3281 68 -39.4450 69 -40.2511 70 -40.4662
71 -39.1618 72 -40.4928 73 -40.2971 74 -40.1901 75 -40.4691
76 -39.4750 77 -95.9232 78 -96.1511 79 -95.8373 80 -95.8641
E-fermi : 0.7855 XC(G=0): -5.7044 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9067 2.00000
2 -20.7747 2.00000
3 -20.6760 2.00000
4 -20.5866 2.00000
5 -20.5409 2.00000
6 -20.5109 2.00000
7 -20.4475 2.00000
8 -20.1991 2.00000
9 -20.1945 2.00000
10 -20.1527 2.00000
11 -20.0976 2.00000
12 -19.8777 2.00000
13 -19.7638 2.00000
14 -19.7227 2.00000
15 -19.5487 2.00000
16 -16.3014 2.00000
17 -16.1373 2.00000
18 -15.6222 2.00000
19 -15.5365 2.00000
20 -13.0348 2.00000
21 -12.0819 2.00000
22 -10.9962 2.00000
23 -10.5923 2.00000
24 -10.5079 2.00000
25 -10.2158 2.00000
26 -10.0432 2.00000
27 -9.8451 2.00000
28 -9.6955 2.00000
29 -9.6377 2.00000
30 -9.3986 2.00000
31 -9.3404 2.00000
32 -9.2557 2.00000
33 -9.1704 2.00000
34 -9.0455 2.00000
35 -9.0252 2.00000
36 -9.0120 2.00000
37 -8.8829 2.00000
38 -8.8197 2.00000
39 -8.7642 2.00000
40 -8.5349 2.00000
41 -8.4098 2.00000
42 -8.3377 2.00000
43 -8.2953 2.00000
44 -8.2690 2.00000
45 -8.1138 2.00000
46 -7.9708 2.00000
47 -7.6265 2.00000
48 -7.6059 2.00000
49 -7.5001 2.00000
50 -7.3551 2.00000
51 -7.2368 2.00000
52 -7.1476 2.00000
53 -7.1141 2.00000
54 -6.8639 2.00000
55 -6.6541 2.00000
56 -6.5668 2.00000
57 -6.4843 2.00000
58 -6.4295 2.00000
59 -6.3945 2.00000
60 -6.3259 2.00000
61 -6.2020 2.00000
62 -6.0809 2.00000
63 -5.9710 2.00000
64 -5.9408 2.00000
65 -5.8066 2.00000
66 -5.7770 2.00000
67 -5.7058 2.00000
68 -5.6097 2.00000
69 -5.5064 2.00000
70 -5.4599 2.00000
71 -5.3739 2.00000
72 -5.2419 2.00000
73 -5.1429 2.00000
74 -5.1010 2.00000
75 -5.0726 2.00000
76 -4.9888 2.00000
77 -4.8546 2.00000
78 -4.7048 2.00000
79 -4.6053 2.00000
80 -4.5629 2.00000
81 -4.5506 2.00000
82 -4.5061 2.00000
83 -4.4949 2.00000
84 -4.4752 2.00000
85 -4.4401 2.00000
86 -4.3717 2.00000
87 -4.3369 2.00000
88 -4.2531 2.00000
89 -4.1839 2.00000
90 -4.0978 2.00000
91 -4.0777 2.00000
92 -4.0630 2.00000
93 -3.9916 2.00000
94 -3.9039 2.00000
95 -3.8981 2.00000
96 -3.8420 2.00000
97 -3.7587 2.00000
98 -3.7033 2.00000
99 -3.6546 2.00000
100 -3.5950 2.00000
101 -3.5367 2.00000
102 -3.4703 2.00000
103 -3.4492 2.00000
104 -3.3865 2.00000
105 -3.3627 2.00000
106 -3.3420 2.00000
107 -3.2809 2.00000
108 -3.2639 2.00000
109 -3.1998 2.00000
110 -3.1153 2.00000
111 -3.0553 2.00000
112 -2.9916 2.00000
113 -2.9139 2.00000
114 -2.8544 2.00000
115 -2.8064 2.00000
116 -2.7942 2.00000
117 -2.7168 2.00000
118 -2.6910 2.00000
119 -2.6074 2.00000
120 -2.5753 2.00000
121 -2.5639 2.00000
122 -2.5542 2.00000
123 -2.5087 2.00000
124 -2.5007 2.00000
125 -2.3401 2.00000
126 -2.1999 2.00000
127 -2.1632 2.00000
128 -2.0467 2.00000
129 -1.8008 2.00000
130 -1.7219 2.00000
131 -1.6276 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25242.33138-30558.79547 25732.00748 103.91472 145.31122 -237.51525
Hartree 29269.60813-25906.39331 29257.07382 52.08896 44.04803 -76.51047
E(xc) -1156.82815 -1154.25338 -1154.25415 0.28609 0.47462 -0.73748
Local -58688.92985 52431.19818-59064.71656 -136.12716 -166.43347 273.32566
n-local 1434.69127 1432.55072 1423.33415 -0.32819 1.89891 -3.07417
augment -204.83723 -212.02420 -208.94417 -0.78698 -1.06869 3.75309
Kinetic 3987.55605 3825.02942 3890.38368 -19.15060 -25.82729 43.02079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9520928 -13.3275681 4.2447429 -0.1031556 -1.5966685 2.2621714
in kB 9.8663499 -10.1523709 3.2334634 -0.0785795 -1.2162737 1.7232253
external PRESSURE = 0.9824808 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.372E+02 0.135E+02 -.230E+02 0.380E+02 -.136E+02 0.234E+02 -.801E+00 0.502E-01 -.386E+00 0.757E-04 -.304E-04 0.657E-04
-.213E+01 -.565E+02 0.368E+02 0.299E+01 0.556E+02 -.381E+02 -.923E+00 0.811E+00 0.133E+01 0.193E-04 0.328E-03 -.118E-04
0.167E+01 0.182E+02 -.146E+02 -.187E+01 -.184E+02 0.141E+02 0.178E+00 0.269E+00 0.538E+00 0.148E-04 -.101E-03 -.501E-04
-.627E-01 -.567E+02 -.406E+02 -.216E+00 0.570E+02 0.421E+02 0.363E+00 -.324E+00 -.151E+01 -.409E-04 0.444E-03 -.208E-03
-.124E+02 0.203E+03 0.349E+02 0.116E+02 -.200E+03 -.374E+02 0.602E+00 -.245E+01 0.344E+01 -.140E-03 0.173E-02 -.452E-03
0.140E+02 0.204E+03 -.263E+02 -.140E+02 -.203E+03 0.264E+02 0.357E-01 -.134E+01 -.109E+01 0.159E-03 0.102E-02 -.654E-03
-.140E+01 0.224E+03 0.215E+02 0.153E+01 -.223E+03 -.212E+02 -.366E-01 -.117E+01 -.101E+01 -.929E-04 -.245E-03 0.276E-04
0.811E+01 0.175E+03 0.773E+01 -.874E+01 -.176E+03 -.740E+01 0.356E+00 0.723E+00 -.368E+00 0.724E-04 -.152E-03 -.714E-04
-.121E+01 0.102E+03 -.643E+01 0.152E+01 -.101E+03 0.583E+01 -.166E+00 -.377E+00 0.650E+00 -.991E-05 -.387E-03 -.466E-04
-.278E+01 0.105E+03 -.825E+01 0.330E+01 -.105E+03 0.879E+01 -.405E+00 -.342E+00 -.542E+00 0.294E-08 -.393E-03 -.346E-04
-.476E+01 0.200E+02 0.272E+01 0.393E+01 -.193E+02 -.324E+01 0.865E+00 -.681E+00 0.499E+00 -.858E-05 -.147E-03 -.473E-04
-.115E+01 -.982E+02 0.410E+02 0.896E+00 0.976E+02 -.419E+02 0.255E+00 0.637E+00 0.101E+01 0.582E-04 0.887E-03 0.946E-04
-.432E+01 0.175E+02 0.612E+01 0.436E+01 -.178E+02 -.687E+01 -.483E-01 0.335E+00 0.754E+00 0.291E-05 -.777E-04 0.268E-04
-.415E+01 -.556E+02 -.209E+02 0.311E+01 0.532E+02 0.263E+02 0.106E+01 0.230E+01 -.544E+01 -.439E-04 0.758E-03 0.796E-04
0.223E+02 0.198E+03 -.446E+02 -.201E+02 -.195E+03 0.466E+02 -.278E+01 -.245E+01 -.207E+01 0.894E-04 0.680E-03 -.617E-04
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-.271E+02 0.137E+03 -.308E+01 0.268E+02 -.138E+03 0.263E+01 0.706E+00 0.123E+00 0.116E+01 0.294E-04 -.466E-03 0.667E-04
-.252E+01 0.111E+03 0.165E+02 0.222E+01 -.111E+03 -.151E+02 0.327E+00 0.640E+00 -.169E+01 0.596E-04 -.370E-03 0.908E-04
0.331E+02 0.241E+02 -.242E+02 -.343E+02 -.238E+02 0.239E+02 0.117E+01 -.364E+00 0.264E+00 -.592E-04 -.116E-03 0.366E-04
0.365E+01 -.383E+02 0.139E+02 -.443E+01 0.358E+02 -.183E+02 0.704E+00 0.248E+01 0.450E+01 -.271E-04 0.175E-03 -.923E-04
-.805E+00 0.240E+02 -.361E+02 0.132E+01 -.240E+02 0.365E+02 -.521E+00 -.219E-01 -.448E+00 -.216E-04 -.140E-03 0.957E-05
-.927E+01 -.576E+02 -.419E+02 0.879E+01 0.552E+02 0.456E+02 0.527E+00 0.242E+01 -.375E+01 0.191E-04 0.200E-03 -.575E-04
0.525E+01 0.173E+03 0.129E+02 -.639E+01 -.176E+03 -.179E+02 0.108E+01 0.338E+01 0.606E+01 0.432E-04 0.232E-02 -.930E-03
-.988E+00 0.196E+03 -.517E+01 0.171E+01 -.195E+03 0.734E+01 -.451E+00 -.125E+01 -.277E+01 -.104E-03 0.807E-03 -.768E-03
0.821E+00 0.179E+03 0.156E+01 -.727E+00 -.179E+03 -.180E+01 -.879E-01 0.649E+00 0.113E+00 0.101E-03 -.279E-03 -.393E-04
-.756E+01 0.183E+03 0.696E+01 0.789E+01 -.183E+03 -.697E+01 -.221E+00 0.641E+00 -.212E+00 -.719E-04 -.313E-03 -.125E-03
0.107E+01 0.125E+03 -.269E+02 -.142E+01 -.124E+03 0.254E+02 0.181E+00 -.139E+01 0.180E+01 0.106E-04 -.400E-03 -.521E-04
0.314E+01 0.105E+03 -.114E+02 -.362E+01 -.105E+03 0.121E+02 0.351E+00 0.114E+00 -.706E+00 -.364E-05 -.410E-03 -.433E-04
0.550E+01 0.171E+02 0.324E+01 -.444E+01 -.176E+02 -.305E+01 -.103E+01 0.506E+00 -.191E+00 0.748E-05 -.145E-03 -.348E-04
0.790E+01 -.962E+02 0.583E+02 -.718E+01 0.940E+02 -.596E+02 -.742E+00 0.223E+01 0.128E+01 -.570E-04 0.800E-03 0.170E-03
0.430E+01 0.846E+01 0.448E+02 -.458E+01 -.908E+01 -.445E+02 0.229E+00 0.627E+00 -.269E+00 -.474E-05 -.139E-03 -.723E-04
0.670E+01 -.211E+03 0.826E+02 -.605E+01 0.210E+03 -.810E+02 -.639E+00 0.446E+00 -.157E+01 0.164E-04 0.676E-03 0.840E-05
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0.277E+02 0.173E+03 0.167E+02 -.265E+02 -.173E+03 -.157E+02 -.145E+01 -.142E+00 -.104E+01 -.764E-04 -.238E-04 0.881E-04
0.262E+02 0.130E+03 0.222E+01 -.259E+02 -.130E+03 -.301E+01 -.754E+00 -.993E-01 0.117E+01 -.208E-04 -.514E-03 0.106E-03
0.309E+01 0.159E+03 0.411E+02 -.289E+01 -.161E+03 -.418E+02 -.293E+00 0.236E+01 -.886E-01 -.692E-04 -.588E-03 -.157E-04
0.363E+01 -.407E+03 -.361E+02 -.282E+01 0.408E+03 0.309E+02 -.815E+00 -.266E-01 0.519E+01 -.152E-03 0.642E-03 0.519E-03
-.117E+02 -.400E+03 0.224E+02 0.682E+01 0.399E+03 -.191E+02 0.489E+01 0.123E+01 -.337E+01 -.282E-04 0.844E-03 0.112E-03
0.938E+01 -.296E+03 0.206E+01 -.120E+02 0.288E+03 -.180E+02 0.258E+01 0.770E+01 0.159E+02 -.106E-03 0.128E-02 0.544E-03
-.349E+02 -.287E+03 -.498E+02 0.386E+02 0.279E+03 0.663E+02 -.365E+01 0.817E+01 -.166E+02 -.111E-03 0.906E-03 0.451E-04
0.665E+02 -.386E+03 0.742E+01 -.948E+02 0.408E+03 -.159E+02 0.284E+02 -.225E+02 0.850E+01 0.272E-04 0.117E-02 0.251E-03
0.649E+02 -.469E+03 -.115E+02 -.903E+02 0.491E+03 0.220E+02 0.254E+02 -.226E+02 -.105E+02 -.245E-03 0.152E-02 -.653E-03
-.742E+00 -.511E+03 0.163E+02 0.208E+02 0.537E+03 -.324E+02 -.200E+02 -.265E+02 0.160E+02 0.110E-03 0.234E-02 -.877E-04
-.465E+02 -.402E+03 0.351E+02 0.558E+02 0.391E+03 -.645E+02 -.936E+01 0.111E+02 0.294E+02 0.197E-03 0.115E-02 -.505E-03
0.196E+02 -.443E+03 0.228E+02 -.458E+02 0.465E+03 -.262E+02 0.262E+02 -.217E+02 0.334E+01 -.207E-03 0.166E-02 -.447E-03
-.505E+01 0.274E+02 0.424E+02 0.783E+01 -.453E+02 -.624E+02 -.277E+01 0.179E+02 0.201E+02 -.145E-04 0.731E-04 -.751E-04
-.140E+02 0.562E+03 -.326E+02 0.137E+02 -.551E+03 0.655E+02 0.311E+00 -.109E+02 -.328E+02 -.120E-02 0.672E-02 -.396E-03
0.637E+02 0.617E+03 0.196E+02 -.814E+02 -.643E+03 -.644E+01 0.178E+02 0.265E+02 -.131E+02 0.682E-03 0.421E-02 -.913E-03
-.281E+02 0.587E+03 0.300E+01 0.513E+02 -.593E+03 -.306E+02 -.232E+02 0.577E+01 0.275E+02 -.977E-04 0.672E-02 0.474E-03
-.284E+02 0.564E+03 -.355E+02 0.627E+02 -.575E+03 0.380E+02 -.344E+02 0.114E+02 -.244E+01 0.163E-04 0.695E-02 -.847E-03
-.660E+02 0.591E+03 0.938E+02 0.958E+02 -.592E+03 -.117E+03 -.298E+02 0.925E+00 0.237E+02 -.118E-02 0.402E-02 -.292E-02
0.281E+01 0.565E+03 -.136E+02 -.176E+02 -.554E+03 0.413E+02 0.149E+02 -.113E+02 -.277E+02 0.179E-02 0.370E-02 0.114E-02
0.173E+02 0.609E+03 -.765E+02 -.265E+02 -.638E+03 0.940E+02 0.940E+01 0.291E+02 -.176E+02 -.127E-02 0.528E-02 0.201E-02
0.381E+02 -.418E+03 0.287E+02 -.370E+02 0.417E+03 -.278E+02 -.111E+01 0.105E+01 -.789E+00 -.154E-03 0.512E-03 0.322E-03
-.387E+00 -.261E+03 0.137E+02 0.534E+00 0.261E+03 -.138E+02 -.147E+00 0.178E+00 0.912E-01 0.145E-03 -.213E-02 -.157E-03
0.525E+02 -.656E+02 0.119E+02 -.579E+02 0.659E+02 -.128E+02 0.541E+01 -.283E+00 0.842E+00 0.675E-04 -.574E-03 -.459E-04
0.461E+02 -.913E+02 0.397E+02 -.503E+02 0.899E+02 -.428E+02 0.423E+01 0.138E+01 0.310E+01 -.674E-04 0.145E-03 0.188E-04
-.215E+02 -.865E+02 0.114E+02 0.238E+02 0.914E+02 -.123E+02 -.224E+01 -.492E+01 0.951E+00 0.650E-05 -.790E-03 -.865E-04
0.912E+01 -.152E+03 0.232E+01 -.902E+01 0.158E+03 -.218E+01 -.941E-01 -.544E+01 -.151E+00 -.171E-04 -.300E-04 0.845E-04
-.222E+02 -.482E+02 0.392E+02 0.244E+02 0.444E+02 -.426E+02 -.221E+01 0.372E+01 0.344E+01 0.176E-04 -.368E-03 -.240E-04
-.103E+02 -.605E+02 -.488E+02 0.113E+02 0.590E+02 0.540E+02 -.104E+01 0.149E+01 -.519E+01 0.320E-04 -.528E-03 -.971E-05
-.303E+02 -.584E+02 -.463E+02 0.354E+02 0.589E+02 0.522E+02 -.514E+01 -.520E+00 -.591E+01 -.292E-05 0.214E-03 0.756E-04
-.299E+02 -.861E+02 0.503E+02 0.345E+02 0.870E+02 -.564E+02 -.452E+01 -.970E+00 0.615E+01 -.489E-04 0.250E-03 -.922E-04
0.307E+02 -.890E+02 -.557E+02 -.346E+02 0.895E+02 0.626E+02 0.387E+01 -.534E+00 -.686E+01 0.955E-04 0.308E-03 -.162E-03
0.269E+01 -.152E+03 -.252E+02 -.442E+01 0.159E+03 0.286E+02 0.173E+01 -.696E+01 -.335E+01 0.771E-05 0.352E-03 -.382E-04
-.499E+02 -.745E+02 -.280E+02 0.559E+02 0.749E+02 0.324E+02 -.599E+01 -.408E+00 -.442E+01 -.133E-03 0.250E-03 -.184E-03
0.380E+01 0.273E+00 -.704E+02 -.419E+01 -.831E-01 0.772E+02 0.395E+00 -.172E+00 -.675E+01 -.211E-04 -.354E-05 0.198E-03
-.210E+01 0.175E+03 0.389E+02 0.204E+01 -.182E+03 -.429E+02 0.115E-01 0.720E+01 0.393E+01 -.155E-03 0.122E-02 -.178E-03
-.227E+02 0.940E+02 0.543E+02 0.267E+02 -.941E+02 -.604E+02 -.402E+01 0.173E-01 0.628E+01 -.148E-04 0.624E-03 0.396E-03
0.536E+02 0.146E+03 -.446E+02 -.596E+02 -.151E+03 0.481E+02 0.582E+01 0.467E+01 -.360E+01 0.718E-03 0.174E-02 -.309E-03
0.588E+02 0.122E+03 -.355E+02 -.653E+02 -.124E+03 0.394E+02 0.654E+01 0.277E+01 -.392E+01 -.528E-03 0.997E-03 0.403E-03
0.509E+02 0.158E+03 -.139E+02 -.567E+02 -.163E+03 0.158E+02 0.576E+01 0.549E+01 -.200E+01 0.232E-03 0.111E-02 -.597E-03
-.323E+02 0.172E+03 0.278E+02 0.353E+02 -.180E+03 -.305E+02 -.300E+01 0.714E+01 0.273E+01 0.338E-03 0.730E-03 0.229E-03
-.253E+02 0.894E+02 0.469E+02 0.286E+02 -.893E+02 -.533E+02 -.351E+01 -.240E+00 0.655E+01 0.953E-04 0.988E-03 -.138E-03
-.117E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.220E+01 -.654E+00 -.189E+01 0.298E-03 0.107E-02 0.904E-03
-.658E+00 -.754E+03 0.172E+03 0.265E+00 0.755E+03 -.175E+03 0.391E+00 -.121E+01 0.269E+01 -.148E-03 0.127E-02 -.509E-03
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.114E+03 0.240E+01 -.120E+01 -.122E+01 -.405E-03 0.427E-03 0.100E-02
-.128E+03 -.726E+03 -.416E+02 0.131E+03 0.727E+03 0.430E+02 -.244E+01 -.110E+01 -.134E+01 0.608E-03 0.140E-02 0.983E-03
-----------------------------------------------------------------------------------------------
-.646E+01 -.217E+02 -.185E+02 -.171E-12 0.796E-12 -.924E-13 0.650E+01 0.217E+02 0.185E+02 -.815E-03 0.665E-01 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11139 11.79019 0.68473 0.018167 -0.013947 0.000265
0.02703 13.69976 4.77165 -0.057746 -0.048564 0.020221
1.90946 11.77095 2.17101 -0.022445 0.025880 0.015138
1.91266 13.79102 3.41354 0.083664 -0.043519 -0.003822
0.00000 6.00516 4.68704 -0.189932 -0.189256 0.892229
1.91578 6.00516 3.44091 -0.002993 -0.302576 -0.994263
0.00000 7.85188 0.68394 0.101380 -0.429796 -0.721820
1.91578 7.85188 2.02538 -0.270284 0.525024 -0.035897
0.00000 9.78944 4.73287 0.136855 -0.285064 0.050917
1.91578 9.78944 3.39507 0.122485 -0.300239 0.007354
0.03606 11.72665 6.04504 0.031425 0.009918 -0.021127
0.01792 13.85325 10.19704 0.000322 0.010295 0.028661
1.92473 11.78715 7.47451 -0.011343 0.009345 0.008183
1.87560 13.79951 8.80743 0.022059 -0.051423 0.011010
1.91578 6.00516 8.85954 -0.554188 0.542517 -0.009951
0.00000 7.85188 6.10257 0.055269 0.301722 -0.222890
1.91578 7.85188 7.44401 0.176535 0.054155 -0.295243
0.00000 9.78944 10.15150 0.438286 -0.307514 0.701940
1.91578 9.78944 8.81370 0.028835 0.037015 -0.306638
3.73022 11.71582 0.73225 0.025596 -0.000429 -0.009144
3.88407 13.77193 4.67828 -0.072154 0.023178 0.020519
5.78287 11.72210 2.05482 -0.004575 0.013295 0.019132
5.81081 13.66197 3.36718 0.047121 -0.001635 -0.038240
3.83155 6.00516 4.68704 -0.068662 0.535594 1.100144
5.74733 6.00516 3.44091 0.267955 -0.284962 -0.595475
3.83155 7.85188 0.68394 0.005091 0.333414 -0.125390
5.74733 7.85188 2.02538 0.104266 0.322608 -0.221610
3.83155 9.78944 4.73287 -0.168606 -0.457788 0.257969
5.74733 9.78944 3.39507 -0.130845 -0.067062 -0.004186
3.78359 11.78437 6.00345 0.031562 -0.001638 -0.004813
3.71726 13.74123 10.25016 -0.020106 0.059055 0.059269
5.72331 11.67427 7.26306 -0.046342 0.005108 0.006769
5.70499 13.29883 9.03979 0.011589 0.014910 -0.035855
3.83155 6.00516 10.10567 -0.176679 -0.568512 1.077146
5.74733 6.00516 8.85954 0.870768 0.424384 -0.481078
5.74733 7.85188 7.44401 -0.222294 -0.165606 -0.026680
3.83155 9.78944 10.15150 -0.387773 -0.279275 0.385660
5.74733 9.78944 8.81370 -0.093620 0.401652 -0.727175
2.08993 16.84710 7.93141 -0.001370 0.024904 0.025449
3.95692 16.85651 5.42252 0.049265 -0.022504 -0.028203
1.86208 15.21450 7.84354 -0.009215 0.034207 -0.018674
4.02274 15.23485 5.52657 -0.001058 -0.001070 -0.000430
7.52364 15.01269 5.79567 -0.000512 0.024530 0.012356
1.73670 15.15921 2.49408 -0.022421 0.040562 -0.008942
0.07671 15.30175 0.15981 -0.002935 -0.016218 0.012415
5.83212 15.01349 2.28223 -0.011612 -0.009892 0.030573
3.69750 15.02272 0.50770 0.031332 -0.055364 -0.028119
5.79173 11.75841 9.82111 0.007840 -0.014088 0.013420
-0.11777 4.60366 5.67168 0.071437 -0.004566 0.131626
2.04913 4.58438 2.54465 0.055462 0.017301 0.046478
1.73821 4.45979 8.21165 0.050241 0.188188 -0.054200
3.91625 4.73115 5.75536 -0.035040 -0.007044 0.060814
5.82808 4.49094 2.68089 -0.052513 -0.089917 0.007130
3.66874 4.61842 0.26915 0.067744 -0.017454 -0.007006
6.19176 4.55124 8.19432 0.223816 -0.047310 -0.055335
2.40550 17.49108 6.21376 -0.019551 -0.007301 0.031322
3.97029 21.24832 5.06807 -0.001092 0.004867 0.002054
2.88700 21.30353 4.90241 -0.006793 0.003892 0.002341
1.54785 17.19584 5.58424 -0.015995 -0.004569 -0.012945
4.41702 22.23205 4.87877 -0.000490 0.009746 0.001336
2.43342 18.59115 6.25106 0.003892 0.009845 -0.006766
4.40799 20.51061 4.38517 0.001904 -0.000128 -0.004511
4.17327 20.95067 6.10425 0.001135 0.002842 0.006170
0.51755 15.05570 6.52591 0.003839 0.001735 0.010046
2.33602 15.25744 1.71197 0.010626 -0.002871 -0.008166
7.24394 15.34214 1.00925 0.005432 -0.007287 -0.017598
5.61336 15.86709 2.72005 0.002956 -0.004363 -0.004388
4.50511 15.05259 1.08962 -0.034394 -0.000250 -0.026193
5.73412 11.79659 10.81877 -0.001728 0.016665 0.015996
7.54437 3.75964 5.18460 -0.052190 0.059628 0.000493
2.59492 4.61240 1.71085 -0.078590 -0.024204 0.154071
1.05210 3.92760 8.64866 -0.165980 -0.110751 -0.086441
3.10806 4.41683 6.21195 0.051431 0.143498 0.015036
5.13304 3.85830 2.93466 -0.020180 0.077764 -0.123768
4.02982 3.78155 10.76289 -0.006962 0.104067 0.020747
6.66549 4.61287 7.31565 -0.164439 -0.139929 0.132125
3.64985 17.30955 9.17333 -0.020900 -0.009171 -0.017125
4.02248 17.45597 3.42390 -0.003203 -0.004183 0.013959
0.42567 17.75473 8.71016 0.021655 -0.005388 -0.015024
5.61274 17.71735 6.25074 -0.009487 -0.008681 -0.003356
-----------------------------------------------------------------------------------
total drift: 0.040047 0.071836 0.003827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7767122548 eV
energy without entropy= -425.7952168453 energy(sigma->0) = -425.78288045
d Force = 0.1074885E-01[ 0.627E-02, 0.152E-01] d Energy = 0.1070489E-01 0.440E-04
d Force = 0.6831855E+01[ 0.691E+01, 0.675E+01] d Ewald = 0.6831883E+01-0.277E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010705 1 .order -0.010749 -0.015229 -0.006269
(g-gl).g = 0.402E-01 g.g = 0.406E-01 gl.gl = 0.356E-01
g(Force) = 0.406E-01 g(Stress)= 0.000E+00 ortho =-0.167E-03
gamma = 1.12833
trial = 0.37687
opt step = 0.65474 (harmonic = 0.64053) maximal distance =0.04569548
next E = -425.779006 (d E = -0.01300)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4984083E-02 (-0.2795693E+00)
number of electron 304.9999927 magnetization
augmentation part -2.5700626 magnetization
free energy = -0.425771719256E+03 energy without entropy= -0.425790563430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7455893E-02 (-0.8131530E-02)
number of electron 304.9999927 magnetization
augmentation part -2.5726567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
0.8556
free energy = -0.425779175149E+03 energy without entropy= -0.425798247883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3085053E-03 (-0.1319052E-03)
number of electron 304.9999927 magnetization
augmentation part -2.5717852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
1.1044 1.6609
free energy = -0.425778866644E+03 energy without entropy= -0.425797788340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1862085E-04 (-0.1233383E-03)
number of electron 304.9999927 magnetization
augmentation part -2.5711740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.0142 0.9149 0.9149
free energy = -0.425778848023E+03 energy without entropy= -0.425798019719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3423456E-04 (-0.4250005E-04)
number of electron 304.9999927 magnetization
augmentation part -2.5718010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
2.2910 0.8462 0.9402 0.9402
free energy = -0.425778882258E+03 energy without entropy= -0.425797880148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7147893E-05 (-0.1253777E-04)
number of electron 304.9999927 magnetization
augmentation part -2.5716859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.4052 1.0398 1.0398 0.6706 0.7480
free energy = -0.425778889405E+03 energy without entropy= -0.425798040851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1032530E-04 (-0.2745781E-05)
number of electron 304.9999927 magnetization
augmentation part -2.5716922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.4376 1.1623 1.1623 0.9203 0.9203 0.6202
free energy = -0.425778899731E+03 energy without entropy= -0.425797983610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1231286E-04 (-0.3458076E-06)
number of electron 304.9999927 magnetization
augmentation part -2.5716768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.5852 1.7079 0.9910 0.9910 1.2131 0.8933 0.6240
free energy = -0.425778912044E+03 energy without entropy= -0.425797985544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 9) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1768313E-04 (-0.7647628E-06)
number of electron 304.9999927 magnetization
augmentation part -2.5717214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
2.5678 1.4598 1.4598 0.9255 0.9255 0.9322 0.7409 0.6839
free energy = -0.425778929727E+03 energy without entropy= -0.425798025803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5892787E-05 (-0.2182863E-06)
number of electron 304.9999927 magnetization
augmentation part -2.5717214 magnetization
free energy = -0.425778935620E+03 energy without entropy= -0.425798027021E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6011 2 -88.7725 3 -88.3681 4 -88.6985 5 -88.9625
6 -88.9339 7 -88.3250 8 -88.4531 9 -88.5492 10 -88.4557
11 -88.4677 12 -88.7662 13 -88.7188 14 -89.1554 15 -89.2666
16 -88.5789 17 -88.6548 18 -88.5077 19 -88.6242 20 -88.6143
21 -89.0767 22 -88.6504 23 -89.0584 24 -89.5836 25 -88.9825
26 -88.4901 27 -88.5061 28 -88.5553 29 -88.5880 30 -88.5329
31 -88.9634 32 -88.4977 33 -88.7660 34 -89.0753 35 -89.2858
36 -88.5580 37 -88.5362 38 -88.6302 39 -90.4484 40 -90.4306
41 -76.4393 42 -76.1753 43 -75.6099 44 -75.3577 45 -75.4518
46 -76.5025 47 -75.8463 48 -76.3554 49 -76.2759 50 -75.5801
51 -76.3158 52 -76.4153 53 -75.9155 54 -76.2738 55 -76.0320
56 -54.0099 57 -53.1502 58 -36.7092 59 -37.8188 60 -36.7036
61 -37.8588 62 -36.6409 63 -36.6862 64 -39.5833 65 -38.9835
66 -39.2655 67 -40.3244 68 -39.4491 69 -40.2486 70 -40.4416
71 -39.1033 72 -40.4678 73 -40.2926 74 -40.1938 75 -40.4138
76 -39.4705 77 -95.9302 78 -96.1542 79 -95.8437 80 -95.8718
E-fermi : 0.7815 XC(G=0): -5.7062 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.7731 2.00000
3 -20.6627 2.00000
4 -20.5700 2.00000
5 -20.5220 2.00000
6 -20.4818 2.00000
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10 -20.1414 2.00000
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16 -16.3079 2.00000
17 -16.1442 2.00000
18 -15.6302 2.00000
19 -15.5437 2.00000
20 -13.0357 2.00000
21 -12.0801 2.00000
22 -11.0001 2.00000
23 -10.5926 2.00000
24 -10.5103 2.00000
25 -10.2161 2.00000
26 -10.0467 2.00000
27 -9.8422 2.00000
28 -9.6961 2.00000
29 -9.6376 2.00000
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31 -9.3417 2.00000
32 -9.2560 2.00000
33 -9.1702 2.00000
34 -9.0487 2.00000
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42 -8.3354 2.00000
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66 -5.7787 2.00000
67 -5.7101 2.00000
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70 -5.4608 2.00000
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72 -5.2458 2.00000
73 -5.1458 2.00000
74 -5.1025 2.00000
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111 -3.0591 2.00000
112 -2.9940 2.00000
113 -2.9182 2.00000
114 -2.8603 2.00000
115 -2.8118 2.00000
116 -2.7967 2.00000
117 -2.7235 2.00000
118 -2.6967 2.00000
119 -2.6141 2.00000
120 -2.5801 2.00000
121 -2.5676 2.00000
122 -2.5579 2.00000
123 -2.5137 2.00000
124 -2.5076 2.00000
125 -2.3437 2.00000
126 -2.2062 2.00000
127 -2.1678 2.00000
128 -2.0506 2.00000
129 -1.8046 2.00000
130 -1.7261 2.00000
131 -1.6324 2.00000
132 -1.5733 2.00000
133 -1.5199 2.00000
134 -1.3546 2.00000
135 -1.3413 2.00000
136 -1.2217 2.00000
137 -1.1851 2.00000
138 -1.1074 2.00000
139 -1.0155 2.00000
140 -0.9771 2.00000
141 -0.9166 2.00000
142 -0.8520 2.00000
143 -0.7803 2.00000
144 -0.7330 2.00000
145 -0.6086 2.00000
146 -0.5674 2.00000
147 -0.4353 2.00000
148 -0.2478 2.00000
149 -0.1798 2.00000
150 -0.0026 2.00000
151 0.3632 2.01176
152 0.5916 2.03804
153 0.8929 0.20023
154 1.0598 -0.06415
155 1.2696 -0.00301
156 1.5667 -0.00000
157 1.7920 -0.00000
158 1.8829 -0.00000
159 1.9497 -0.00000
160 2.0352 -0.00000
161 2.0831 -0.00000
162 2.1640 -0.00000
163 2.2185 -0.00000
164 2.2815 -0.00000
165 2.3887 -0.00000
166 2.4466 -0.00000
167 2.5778 -0.00000
168 2.6969 -0.00000
169 2.7425 -0.00000
170 2.8433 -0.00000
171 2.8982 -0.00000
172 2.9908 -0.00000
173 3.1282 -0.00000
174 3.2547 -0.00000
175 3.3079 -0.00000
176 3.4038 -0.00000
177 3.5100 -0.00000
178 3.5717 -0.00000
179 3.6263 -0.00000
180 3.7133 -0.00000
181 3.7427 -0.00000
182 3.7968 -0.00000
183 3.8246 -0.00000
184 3.8674 -0.00000
185 3.9586 -0.00000
186 4.0093 -0.00000
187 4.0818 -0.00000
188 4.1716 -0.00000
189 4.1886 -0.00000
190 4.2103 -0.00000
191 4.2690 -0.00000
192 4.3069 -0.00000
193 4.4187 -0.00000
194 4.4521 -0.00000
195 4.5691 -0.00000
196 4.6368 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9009 2.00000
2 -20.7680 2.00000
3 -20.6439 2.00000
4 -20.5917 2.00000
5 -20.5229 2.00000
6 -20.4776 2.00000
7 -20.4486 2.00000
8 -20.1914 2.00000
9 -20.1880 2.00000
10 -20.1391 2.00000
11 -20.1179 2.00000
12 -19.8807 2.00000
13 -19.7754 2.00000
14 -19.6945 2.00000
15 -19.5653 2.00000
16 -16.2898 2.00000
17 -16.1528 2.00000
18 -15.6681 2.00000
19 -15.5183 2.00000
20 -13.0362 2.00000
21 -12.0799 2.00000
22 -10.5779 2.00000
23 -10.5683 2.00000
24 -10.4338 2.00000
25 -10.1709 2.00000
26 -10.1356 2.00000
27 -9.9467 2.00000
28 -9.8512 2.00000
29 -9.6814 2.00000
30 -9.6087 2.00000
31 -9.4259 2.00000
32 -9.3688 2.00000
33 -9.2549 2.00000
34 -9.1661 2.00000
35 -9.1213 2.00000
36 -9.0581 2.00000
37 -8.9401 2.00000
38 -8.8570 2.00000
39 -8.7854 2.00000
40 -8.7049 2.00000
41 -8.5104 2.00000
42 -8.4450 2.00000
43 -8.3341 2.00000
44 -8.2183 2.00000
45 -8.0249 2.00000
46 -7.9230 2.00000
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65 -5.6134 2.00000
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69 -5.3214 2.00000
70 -5.3038 2.00000
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72 -5.1325 2.00000
73 -5.0444 2.00000
74 -4.9461 2.00000
75 -4.8332 2.00000
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78 -4.6522 2.00000
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80 -4.5264 2.00000
81 -4.5163 2.00000
82 -4.5033 2.00000
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85 -4.4617 2.00000
86 -4.2817 2.00000
87 -4.2504 2.00000
88 -4.2340 2.00000
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90 -4.1839 2.00000
91 -4.1110 2.00000
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100 -3.6441 2.00000
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110 -3.1559 2.00000
111 -3.1128 2.00000
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114 -2.9733 2.00000
115 -2.9254 2.00000
116 -2.8695 2.00000
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118 -2.7674 2.00000
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120 -2.5761 2.00000
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122 -2.5003 2.00000
123 -2.4313 2.00000
124 -2.3789 2.00000
125 -2.3405 2.00000
126 -2.3143 2.00000
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128 -2.1831 2.00000
129 -2.1505 2.00000
130 -2.0718 2.00000
131 -2.0296 2.00000
132 -1.9453 2.00000
133 -1.7859 2.00000
134 -1.7739 2.00000
135 -1.6950 2.00000
136 -1.5773 2.00000
137 -1.4753 2.00000
138 -1.4116 2.00000
139 -1.2673 2.00000
140 -1.1282 2.00000
141 -1.1091 2.00000
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144 -0.8828 2.00000
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146 -0.7809 2.00000
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148 -0.6042 2.00000
149 -0.5422 2.00000
150 -0.3760 2.00000
151 -0.1565 2.00000
152 0.1616 2.00011
153 0.6144 1.99722
154 1.0103 -0.06868
155 1.4320 -0.00004
156 1.6600 -0.00000
157 1.7174 -0.00000
158 1.8270 -0.00000
159 2.1985 -0.00000
160 2.2797 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25243.78060-30560.17025 25726.79526 101.92029 147.93690 -237.09690
Hartree 29266.35169-25903.17988 29251.51319 51.50012 45.32528 -76.88095
E(xc) -1156.74077 -1154.17811 -1154.18307 0.28006 0.47845 -0.73874
Local -58686.07578 52428.44070-59054.32121 -133.66131 -170.04975 273.58579
n-local 1434.90999 1432.46619 1423.50737 -0.38774 1.98000 -3.04388
augment -204.92069 -211.98770 -208.95001 -0.76958 -1.08994 3.73867
Kinetic 3986.28244 3825.30359 3890.22725 -18.84646 -26.12201 42.84743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9479676 -13.9449701 3.9492718 0.0353666 -1.5410630 2.4114243
in kB 9.8632075 -10.6226813 3.0083862 0.0269407 -1.1739158 1.8369198
external PRESSURE = 0.7496374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.525E+02 -.656E+02 0.119E+02 -.579E+02 0.658E+02 -.127E+02 0.541E+01 -.282E+00 0.840E+00 0.473E-04 -.467E-03 -.507E-04
0.461E+02 -.913E+02 0.396E+02 -.503E+02 0.899E+02 -.428E+02 0.423E+01 0.138E+01 0.310E+01 -.537E-04 0.117E-03 0.121E-04
-.215E+02 -.864E+02 0.114E+02 0.238E+02 0.913E+02 -.123E+02 -.224E+01 -.491E+01 0.950E+00 0.553E-05 -.643E-03 -.823E-04
0.913E+01 -.152E+03 0.232E+01 -.903E+01 0.158E+03 -.217E+01 -.940E-01 -.544E+01 -.152E+00 -.155E-04 -.171E-04 0.738E-04
-.221E+02 -.481E+02 0.392E+02 0.244E+02 0.444E+02 -.426E+02 -.221E+01 0.372E+01 0.344E+01 0.180E-04 -.302E-03 -.488E-04
-.103E+02 -.605E+02 -.487E+02 0.114E+02 0.590E+02 0.539E+02 -.104E+01 0.149E+01 -.519E+01 0.263E-04 -.426E-03 0.130E-04
-.303E+02 -.584E+02 -.463E+02 0.354E+02 0.589E+02 0.522E+02 -.513E+01 -.524E+00 -.591E+01 0.222E-04 0.162E-03 0.868E-04
-.299E+02 -.861E+02 0.503E+02 0.345E+02 0.871E+02 -.565E+02 -.452E+01 -.976E+00 0.615E+01 0.234E-05 0.204E-03 -.107E-03
0.307E+02 -.891E+02 -.559E+02 -.346E+02 0.896E+02 0.628E+02 0.388E+01 -.546E+00 -.689E+01 -.240E-04 0.243E-03 0.114E-04
0.269E+01 -.152E+03 -.252E+02 -.441E+01 0.159E+03 0.285E+02 0.173E+01 -.695E+01 -.334E+01 0.100E-04 0.268E-03 -.481E-04
-.500E+02 -.745E+02 -.280E+02 0.559E+02 0.749E+02 0.323E+02 -.599E+01 -.410E+00 -.441E+01 -.648E-04 0.200E-03 -.120E-03
0.373E+01 0.138E+00 -.704E+02 -.412E+01 0.615E-01 0.771E+02 0.389E+00 -.184E+00 -.673E+01 -.105E-04 -.664E-05 0.942E-04
-.159E+01 0.175E+03 0.387E+02 0.148E+01 -.182E+03 -.425E+02 0.608E-01 0.719E+01 0.389E+01 -.107E-03 0.102E-02 -.119E-03
-.228E+02 0.940E+02 0.535E+02 0.265E+02 -.941E+02 -.593E+02 -.396E+01 0.226E-01 0.613E+01 0.209E-04 0.469E-03 0.227E-03
0.544E+02 0.145E+03 -.442E+02 -.604E+02 -.150E+03 0.476E+02 0.590E+01 0.457E+01 -.353E+01 0.649E-03 0.137E-02 -.232E-03
0.584E+02 0.121E+03 -.361E+02 -.649E+02 -.124E+03 0.401E+02 0.654E+01 0.273E+01 -.403E+01 -.475E-03 0.795E-03 0.375E-03
0.519E+02 0.157E+03 -.126E+02 -.578E+02 -.163E+03 0.143E+02 0.587E+01 0.547E+01 -.185E+01 0.174E-03 0.889E-03 -.503E-03
-.327E+02 0.172E+03 0.274E+02 0.357E+02 -.178E+03 -.300E+02 -.302E+01 0.700E+01 0.266E+01 0.132E-03 0.803E-03 0.297E-03
-.249E+02 0.887E+02 0.470E+02 0.282E+02 -.886E+02 -.535E+02 -.347E+01 -.286E+00 0.656E+01 0.577E-04 0.764E-03 -.167E-04
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.220E+01 -.654E+00 -.188E+01 0.248E-03 0.959E-03 0.788E-03
-.636E+00 -.754E+03 0.172E+03 0.241E+00 0.755E+03 -.175E+03 0.393E+00 -.121E+01 0.269E+01 -.101E-03 0.107E-02 -.535E-03
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.114E+03 0.239E+01 -.119E+01 -.121E+01 -.319E-03 0.478E-03 0.866E-03
-.129E+03 -.726E+03 -.417E+02 0.131E+03 0.727E+03 0.430E+02 -.242E+01 -.109E+01 -.133E+01 0.488E-03 0.112E-02 0.809E-03
-----------------------------------------------------------------------------------------------
-.555E+01 -.221E+02 -.180E+02 0.000E+00 -.114E-11 0.341E-12 0.559E+01 0.222E+02 0.180E+02 -.936E-04 0.498E-01 -.414E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11145 11.78929 0.68565 0.013088 -0.004689 -0.006150
0.02644 13.69996 4.77140 -0.039234 -0.059006 0.029369
1.90957 11.77111 2.17131 -0.021806 0.029959 0.020327
1.91289 13.79189 3.41388 0.076056 -0.068727 0.003328
0.00000 6.00516 4.68704 -0.181094 -0.228597 0.896705
1.91578 6.00516 3.44091 -0.005019 -0.302126 -0.992497
0.00000 7.85188 0.68394 0.100500 -0.429363 -0.720801
1.91578 7.85188 2.02538 -0.268714 0.520385 -0.037055
0.00000 9.78944 4.73287 0.137518 -0.285850 0.051569
1.91578 9.78944 3.39507 0.122950 -0.300746 0.007275
0.03655 11.72632 6.04577 0.030159 0.016989 -0.031619
0.01786 13.85414 10.19832 -0.001158 -0.066709 -0.019410
1.92501 11.78755 7.47483 -0.007676 0.006477 0.011328
1.87567 13.79929 8.80758 0.010460 -0.038576 0.007564
1.91578 6.00516 8.85954 -0.542479 0.520062 -0.020743
0.00000 7.85188 6.10257 0.053612 0.296605 -0.218718
1.91578 7.85188 7.44401 0.177507 0.061847 -0.292493
0.00000 9.78944 10.15150 0.437046 -0.308575 0.701891
1.91578 9.78944 8.81370 0.027757 0.037324 -0.307154
3.72986 11.71611 0.73240 0.027160 -0.000370 -0.012709
3.88391 13.77069 4.67781 -0.066541 0.057779 0.046819
5.78222 11.72222 2.05514 0.000644 0.013755 0.020942
5.81127 13.66185 3.36818 0.036733 0.007706 -0.064080
3.83155 6.00516 4.68704 -0.082463 0.488195 1.144719
5.74733 6.00516 3.44091 0.270053 -0.340650 -0.599581
3.83155 7.85188 0.68394 0.005950 0.332356 -0.123052
5.74733 7.85188 2.02538 0.101673 0.321782 -0.224014
3.83155 9.78944 4.73287 -0.168929 -0.461964 0.257513
5.74733 9.78944 3.39507 -0.131961 -0.068460 -0.002686
3.78384 11.78376 6.00415 0.032607 -0.000429 -0.007725
3.71674 13.74175 10.25015 -0.014109 0.060424 0.070431
5.72379 11.67439 7.26333 -0.048428 0.005703 0.014342
5.70451 13.29998 9.04006 0.019858 -0.013611 -0.022513
3.83155 6.00516 10.10567 -0.168968 -0.605724 1.086503
5.74733 6.00516 8.85954 0.895605 0.376524 -0.508797
5.74733 7.85188 7.44401 -0.220595 -0.162745 -0.025365
3.83155 9.78944 10.15150 -0.387817 -0.278314 0.385151
5.74733 9.78944 8.81370 -0.093402 0.401807 -0.724718
2.08994 16.84710 7.93165 0.000330 0.027029 0.001565
3.95743 16.85702 5.42264 0.036344 -0.063702 -0.038637
1.86156 15.21475 7.84329 -0.009130 0.021657 -0.010302
4.02313 15.23475 5.52724 -0.004081 -0.014206 -0.017612
7.52400 15.01239 5.79547 -0.001374 0.033350 0.021804
1.73684 15.15883 2.49429 -0.029164 0.060060 -0.017183
0.07671 15.30019 0.15927 0.014431 0.047783 0.027663
5.83196 15.01374 2.28219 -0.013115 -0.007586 0.047186
3.69713 15.02321 0.50834 0.028893 -0.059861 -0.035928
5.79129 11.75773 9.82196 0.006605 0.021918 0.008056
-0.11282 4.60026 5.66908 0.061368 -0.008766 0.114545
2.04759 4.58273 2.54673 0.188909 0.029696 -0.140624
1.74577 4.45792 8.20950 0.014781 0.201165 -0.010537
3.91242 4.73662 5.76463 0.037903 0.059436 -0.006935
5.83425 4.48619 2.68693 -0.023658 -0.023648 0.007166
3.67306 4.61477 0.26796 0.139031 -0.169935 -0.074840
6.19897 4.55114 8.19224 0.196450 0.018191 -0.020806
2.40597 17.49068 6.21301 -0.033581 -0.003508 0.048503
3.97012 21.24908 5.06826 -0.000952 0.006087 0.003047
2.88660 21.30414 4.90279 -0.000622 0.003560 0.003296
1.54793 17.19538 5.58381 -0.010636 -0.003276 -0.011154
4.41672 22.23310 4.87901 -0.003286 0.003463 0.002577
2.43383 18.59075 6.25061 0.001924 0.010851 -0.007461
4.40790 20.51140 4.38510 -0.000375 0.003746 -0.001144
4.17335 20.95126 6.10457 -0.000225 0.004896 -0.000161
0.51776 15.05583 6.52600 0.001234 -0.000125 0.005101
2.33612 15.25780 1.71243 0.016135 -0.002674 -0.013341
7.24519 15.34200 1.00848 -0.011365 -0.001408 0.012012
5.61263 15.86751 2.72033 0.006671 -0.019471 -0.011131
4.50497 15.05336 1.08992 -0.033407 -0.002616 -0.025239
5.73459 11.79749 10.81998 -0.000986 0.014188 0.002989
7.54328 3.75393 5.18415 -0.050707 0.113336 0.009650
2.60103 4.61057 1.71111 -0.201867 -0.034484 0.323164
1.04680 3.93586 8.64064 -0.142663 -0.108282 -0.119985
3.10887 4.42951 6.23134 -0.012423 0.123225 0.031386
5.12855 3.85939 2.92165 -0.052507 0.057662 -0.110653
4.04369 3.77626 10.76277 -0.092146 0.295883 0.088589
6.66806 4.61903 7.31154 -0.158220 -0.154550 0.127358
3.64974 17.30962 9.17288 -0.015058 -0.008061 -0.010393
4.02265 17.45521 3.42368 -0.002736 -0.000777 0.011481
0.42585 17.75507 8.70970 0.017768 -0.003504 -0.012298
5.61245 17.71641 6.25036 0.008965 0.002812 0.005334
-----------------------------------------------------------------------------------
total drift: 0.042464 0.078629 -0.001828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7789356195 eV
energy without entropy= -425.7980270214 energy(sigma->0) = -425.78529942
d Force = 0.2221795E-02[-0.178E-03, 0.462E-02] d Energy = 0.2223365E-02-0.157E-05
d Force = 0.5137767E+01[ 0.518E+01, 0.510E+01] d Ewald = 0.5137810E+01-0.430E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4951269E-02 (-0.5296780E+00)
number of electron 304.9999889 magnetization
augmentation part -2.5691959 magnetization
free energy = -0.425773978458E+03 energy without entropy= -0.425793437327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1522860E-01 (-0.1660943E-01)
number of electron 304.9999889 magnetization
augmentation part -2.5684026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
0.8478
free energy = -0.425789207061E+03 energy without entropy= -0.425809098310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5275269E-03 (-0.3221580E-03)
number of electron 304.9999889 magnetization
augmentation part -2.5700001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
1.2806 1.2806
free energy = -0.425788679535E+03 energy without entropy= -0.425808398437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1505135E-03 (-0.1480162E-03)
number of electron 304.9999889 magnetization
augmentation part -2.5696952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
2.0982 0.9895 0.8770
free energy = -0.425788529021E+03 energy without entropy= -0.425808378077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1064731E-03 (-0.8504411E-04)
number of electron 304.9999889 magnetization
augmentation part -2.5700002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
2.2700 0.8907 0.8589 0.8589
free energy = -0.425788635494E+03 energy without entropy= -0.425808354896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6772516E-05 (-0.1649437E-04)
number of electron 304.9999889 magnetization
augmentation part -2.5702788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.3842 1.0142 1.0142 0.7460 0.6815
free energy = -0.425788628722E+03 energy without entropy= -0.425808502141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1310320E-04 (-0.8604530E-05)
number of electron 304.9999889 magnetization
augmentation part -2.5703809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.4551 1.2087 1.2087 0.8396 0.8396 0.6212
free energy = -0.425788641825E+03 energy without entropy= -0.425808453055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1226125E-04 (-0.6155208E-06)
number of electron 304.9999889 magnetization
augmentation part -2.5703538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.5791 1.7938 0.9477 0.9477 1.1846 0.9080 0.5990
free energy = -0.425788654086E+03 energy without entropy= -0.425808476388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 9) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1746122E-04 (-0.1511871E-05)
number of electron 304.9999889 magnetization
augmentation part -2.5703139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
2.5730 1.6161 0.9656 0.9656 1.2132 0.8633 0.5717 0.5717
free energy = -0.425788671547E+03 energy without entropy= -0.425808513032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 10) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4383706E-05 (-0.5008950E-06)
number of electron 304.9999889 magnetization
augmentation part -2.5703139 magnetization
free energy = -0.425788675931E+03 energy without entropy= -0.425808508859E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6085 2 -88.7795 3 -88.3752 4 -88.7063 5 -88.9705
6 -88.9420 7 -88.3315 8 -88.4599 9 -88.5580 10 -88.4640
11 -88.4763 12 -88.7732 13 -88.7263 14 -89.1620 15 -89.2684
16 -88.5869 17 -88.6591 18 -88.5143 19 -88.6297 20 -88.6216
21 -89.0846 22 -88.6572 23 -89.0654 24 -89.5922 25 -88.9941
26 -88.4990 27 -88.5151 28 -88.5663 29 -88.5970 30 -88.5408
31 -88.9714 32 -88.5056 33 -88.7736 34 -89.0858 35 -89.2993
36 -88.5643 37 -88.5440 38 -88.6367 39 -90.4450 40 -90.4323
41 -76.4346 42 -76.1800 43 -75.6101 44 -75.3617 45 -75.4655
46 -76.5096 47 -75.8678 48 -76.3561 49 -76.2562 50 -75.5921
51 -76.3175 52 -76.4045 53 -75.9106 54 -76.2533 55 -76.0334
56 -54.0068 57 -53.1495 58 -36.7056 59 -37.8108 60 -36.6997
61 -37.8523 62 -36.6377 63 -36.6832 64 -39.5829 65 -38.9885
66 -39.2893 67 -40.3352 68 -39.4778 69 -40.2479 70 -40.4190
71 -39.1721 72 -40.3873 73 -40.2803 74 -40.2027 75 -40.4619
76 -39.5345 77 -95.9371 78 -96.1614 79 -95.8473 80 -95.8786
E-fermi : 0.7748 XC(G=0): -5.7046 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8973 2.00000
2 -20.7841 2.00000
3 -20.6478 2.00000
4 -20.5520 2.00000
5 -20.5005 2.00000
6 -20.4770 2.00000
7 -20.4431 2.00000
8 -20.1938 2.00000
9 -20.1860 2.00000
10 -20.1466 2.00000
11 -20.1279 2.00000
12 -19.8796 2.00000
13 -19.8100 2.00000
14 -19.7254 2.00000
15 -19.5679 2.00000
16 -16.3167 2.00000
17 -16.1527 2.00000
18 -15.6391 2.00000
19 -15.5508 2.00000
20 -13.0278 2.00000
21 -12.0763 2.00000
22 -11.0074 2.00000
23 -10.5953 2.00000
24 -10.5172 2.00000
25 -10.2231 2.00000
26 -10.0508 2.00000
27 -9.8470 2.00000
28 -9.6988 2.00000
29 -9.6418 2.00000
30 -9.4047 2.00000
31 -9.3451 2.00000
32 -9.2584 2.00000
33 -9.1770 2.00000
34 -9.0561 2.00000
35 -9.0209 2.00000
36 -9.0104 2.00000
37 -8.8822 2.00000
38 -8.8055 2.00000
39 -8.7741 2.00000
40 -8.5365 2.00000
41 -8.4230 2.00000
42 -8.3413 2.00000
43 -8.3024 2.00000
44 -8.2874 2.00000
45 -8.1183 2.00000
46 -7.9824 2.00000
47 -7.6382 2.00000
48 -7.6116 2.00000
49 -7.5119 2.00000
50 -7.3613 2.00000
51 -7.2474 2.00000
52 -7.1574 2.00000
53 -7.1228 2.00000
54 -6.8699 2.00000
55 -6.6609 2.00000
56 -6.5643 2.00000
57 -6.4926 2.00000
58 -6.4290 2.00000
59 -6.4002 2.00000
60 -6.3374 2.00000
61 -6.2085 2.00000
62 -6.0864 2.00000
63 -5.9791 2.00000
64 -5.9389 2.00000
65 -5.8169 2.00000
66 -5.7819 2.00000
67 -5.7141 2.00000
68 -5.6148 2.00000
69 -5.5086 2.00000
70 -5.4644 2.00000
71 -5.3839 2.00000
72 -5.2526 2.00000
73 -5.1499 2.00000
74 -5.1053 2.00000
75 -5.0738 2.00000
76 -4.9954 2.00000
77 -4.8569 2.00000
78 -4.7022 2.00000
79 -4.6083 2.00000
80 -4.5598 2.00000
81 -4.5499 2.00000
82 -4.5018 2.00000
83 -4.4914 2.00000
84 -4.4717 2.00000
85 -4.4388 2.00000
86 -4.3803 2.00000
87 -4.3383 2.00000
88 -4.2437 2.00000
89 -4.1854 2.00000
90 -4.1087 2.00000
91 -4.0843 2.00000
92 -4.0706 2.00000
93 -3.9819 2.00000
94 -3.9071 2.00000
95 -3.8822 2.00000
96 -3.8436 2.00000
97 -3.7590 2.00000
98 -3.7051 2.00000
99 -3.6630 2.00000
100 -3.6063 2.00000
101 -3.5365 2.00000
102 -3.4804 2.00000
103 -3.4581 2.00000
104 -3.3898 2.00000
105 -3.3696 2.00000
106 -3.3530 2.00000
107 -3.2889 2.00000
108 -3.2689 2.00000
109 -3.2043 2.00000
110 -3.1190 2.00000
111 -3.0634 2.00000
112 -2.9950 2.00000
113 -2.9229 2.00000
114 -2.8676 2.00000
115 -2.8184 2.00000
116 -2.8004 2.00000
117 -2.7296 2.00000
118 -2.7002 2.00000
119 -2.6198 2.00000
120 -2.5866 2.00000
121 -2.5736 2.00000
122 -2.5634 2.00000
123 -2.5209 2.00000
124 -2.5151 2.00000
125 -2.3491 2.00000
126 -2.2148 2.00000
127 -2.1750 2.00000
128 -2.0570 2.00000
129 -1.8114 2.00000
130 -1.7324 2.00000
131 -1.6395 2.00000
132 -1.5801 2.00000
133 -1.5284 2.00000
134 -1.3615 2.00000
135 -1.3477 2.00000
136 -1.2285 2.00000
137 -1.1920 2.00000
138 -1.1155 2.00000
139 -1.0235 2.00000
140 -0.9846 2.00000
141 -0.9237 2.00000
142 -0.8587 2.00000
143 -0.7891 2.00000
144 -0.7382 2.00000
145 -0.6163 2.00000
146 -0.5741 2.00000
147 -0.4449 2.00000
148 -0.2563 2.00000
149 -0.1876 2.00000
150 -0.0088 2.00000
151 0.3576 2.01198
152 0.5850 2.03808
153 0.8869 0.19716
154 1.0499 -0.06526
155 1.2624 -0.00304
156 1.5596 -0.00000
157 1.7859 -0.00000
158 1.8760 -0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.040 26.568 0.000 -0.001 -0.002 0.000 -0.002 -0.004
26.568 37.077 0.000 -0.001 -0.003 0.000 -0.002 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25247.12112-30563.08139 25724.22011 98.24257 153.24774 -234.58457
Hartree 29264.62937-25900.68534 29247.28181 50.42915 47.37151 -76.65157
E(xc) -1156.71832 -1154.17852 -1154.18792 0.27007 0.48352 -0.73923
Local -58686.55450 52427.95863-59047.41394 -129.36277 -176.55531 271.24014
n-local 1434.80081 1432.14805 1423.38526 -0.39004 2.08724 -2.75412
augment -204.97355 -211.91251 -208.93230 -0.73936 -1.13619 3.70027
Kinetic 3985.32115 3826.04391 3890.42261 -18.41092 -26.67456 42.21968
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9865634 -14.3466906 4.1361188 0.0386953 -1.1760522 2.4306118
in kB 9.8926081 -10.9286948 3.1507182 0.0294764 -0.8958662 1.8515360
external PRESSURE = 0.7048772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.371E+02 0.137E+02 -.229E+02 0.379E+02 -.137E+02 0.233E+02 -.821E+00 0.671E-01 -.391E+00 -.146E-03 -.240E-03 -.274E-03
-.213E+01 -.564E+02 0.368E+02 0.300E+01 0.555E+02 -.381E+02 -.858E+00 0.822E+00 0.134E+01 -.544E-04 0.364E-03 -.289E-04
0.165E+01 0.182E+02 -.146E+02 -.185E+01 -.184E+02 0.141E+02 0.192E+00 0.259E+00 0.545E+00 0.172E-04 -.279E-03 -.257E-03
0.215E-01 -.569E+02 -.406E+02 -.298E+00 0.571E+02 0.421E+02 0.295E+00 -.293E+00 -.153E+01 -.127E-03 0.744E-03 -.386E-03
-.115E+02 0.203E+03 0.345E+02 0.108E+02 -.200E+03 -.371E+02 0.578E+00 -.256E+01 0.351E+01 -.289E-03 0.116E-02 0.252E-03
0.136E+02 0.204E+03 -.254E+02 -.137E+02 -.203E+03 0.256E+02 0.520E-01 -.140E+01 -.115E+01 0.510E-03 0.177E-02 0.140E-03
-.141E+01 0.224E+03 0.214E+02 0.156E+01 -.224E+03 -.211E+02 -.463E-01 -.116E+01 -.100E+01 -.825E-04 -.605E-03 -.566E-04
0.800E+01 0.176E+03 0.787E+01 -.862E+01 -.176E+03 -.753E+01 0.360E+00 0.739E+00 -.384E+00 0.178E-03 -.624E-03 0.994E-05
-.117E+01 0.102E+03 -.638E+01 0.148E+01 -.101E+03 0.578E+01 -.170E+00 -.376E+00 0.654E+00 -.136E-04 -.884E-03 -.701E-05
-.279E+01 0.105E+03 -.815E+01 0.332E+01 -.105E+03 0.870E+01 -.400E+00 -.342E+00 -.541E+00 -.160E-03 -.959E-03 -.161E-03
-.473E+01 0.200E+02 0.268E+01 0.389E+01 -.193E+02 -.321E+01 0.842E+00 -.687E+00 0.500E+00 -.384E-04 -.351E-03 0.160E-03
-.106E+01 -.974E+02 0.413E+02 0.811E+00 0.969E+02 -.423E+02 0.257E+00 0.470E+00 0.895E+00 -.195E-03 -.377E-05 -.133E-03
-.432E+01 0.174E+02 0.611E+01 0.436E+01 -.178E+02 -.685E+01 -.377E-01 0.329E+00 0.745E+00 -.523E-04 -.275E-03 0.207E-03
-.416E+01 -.558E+02 -.207E+02 0.312E+01 0.534E+02 0.261E+02 0.104E+01 0.237E+01 -.547E+01 0.438E-05 0.369E-03 0.102E-04
0.232E+02 0.198E+03 -.459E+02 -.210E+02 -.195E+03 0.479E+02 -.274E+01 -.237E+01 -.198E+01 -.696E-04 0.251E-03 -.321E-03
-.266E+01 0.161E+03 -.565E+01 0.281E+01 -.161E+03 0.565E+01 -.908E-01 0.828E+00 -.214E+00 -.465E-04 -.632E-03 -.320E-04
-.263E+02 0.169E+03 0.141E+02 0.255E+02 -.170E+03 -.144E+02 0.999E+00 0.119E+01 -.281E-01 0.287E-04 -.624E-03 -.501E-05
-.271E+02 0.137E+03 -.310E+01 0.268E+02 -.138E+03 0.264E+01 0.700E+00 0.122E+00 0.116E+01 -.157E-03 -.608E-03 -.810E-04
-.250E+01 0.111E+03 0.164E+02 0.220E+01 -.111E+03 -.150E+02 0.324E+00 0.660E+00 -.169E+01 0.251E-04 -.705E-03 0.137E-03
0.331E+02 0.242E+02 -.241E+02 -.343E+02 -.238E+02 0.239E+02 0.117E+01 -.366E+00 0.250E+00 0.137E-03 -.337E-03 -.337E-03
0.364E+01 -.383E+02 0.137E+02 -.442E+01 0.359E+02 -.182E+02 0.763E+00 0.251E+01 0.454E+01 0.680E-04 0.434E-03 -.266E-04
-.771E+00 0.241E+02 -.360E+02 0.129E+01 -.240E+02 0.365E+02 -.515E+00 -.284E-01 -.450E+00 -.255E-04 -.261E-03 -.295E-03
-.927E+01 -.576E+02 -.418E+02 0.880E+01 0.552E+02 0.455E+02 0.473E+00 0.244E+01 -.376E+01 0.526E-04 0.357E-03 -.159E-03
0.440E+01 0.174E+03 0.145E+02 -.560E+01 -.177E+03 -.194E+02 0.111E+01 0.323E+01 0.609E+01 0.255E-03 0.160E-02 -.415E-03
-.888E-02 0.196E+03 -.410E+01 0.746E+00 -.195E+03 0.632E+01 -.464E+00 -.143E+01 -.283E+01 -.543E-03 0.844E-03 -.239E-03
0.870E+00 0.179E+03 0.144E+01 -.780E+00 -.180E+03 -.166E+01 -.819E-01 0.626E+00 0.104E+00 0.849E-04 -.675E-03 0.585E-05
-.745E+01 0.183E+03 0.696E+01 0.777E+01 -.183E+03 -.699E+01 -.225E+00 0.627E+00 -.202E+00 -.185E-03 -.785E-03 -.239E-04
0.106E+01 0.125E+03 -.269E+02 -.141E+01 -.124E+03 0.253E+02 0.179E+00 -.143E+01 0.183E+01 0.433E-05 -.984E-03 -.890E-04
0.313E+01 0.105E+03 -.113E+02 -.362E+01 -.106E+03 0.120E+02 0.355E+00 0.105E+00 -.703E+00 0.161E-03 -.965E-03 -.173E-03
0.551E+01 0.171E+02 0.326E+01 -.444E+01 -.176E+02 -.306E+01 -.106E+01 0.514E+00 -.203E+00 0.753E-05 -.153E-03 0.259E-03
0.780E+01 -.960E+02 0.587E+02 -.707E+01 0.938E+02 -.599E+02 -.718E+00 0.216E+01 0.123E+01 0.218E-03 -.403E-03 -.486E-03
0.417E+01 0.836E+01 0.447E+02 -.446E+01 -.900E+01 -.444E+02 0.260E+00 0.643E+00 -.260E+00 0.968E-04 -.302E-03 0.451E-03
0.664E+01 -.210E+03 0.823E+02 -.599E+01 0.210E+03 -.808E+02 -.640E+00 0.357E+00 -.152E+01 0.933E-05 -.414E-03 0.440E-03
-.133E+02 0.218E+03 0.334E+02 0.125E+02 -.216E+03 -.361E+02 0.656E+00 -.268E+01 0.379E+01 0.368E-03 0.116E-02 -.170E-04
-.434E+01 0.207E+03 -.603E+02 0.266E+01 -.205E+03 0.591E+02 0.262E+01 -.207E+01 0.590E+00 -.303E-03 0.149E-02 0.536E-03
0.276E+02 0.173E+03 0.166E+02 -.264E+02 -.173E+03 -.156E+02 -.146E+01 -.144E+00 -.104E+01 -.354E-04 -.697E-03 0.735E-04
0.262E+02 0.130E+03 0.211E+01 -.259E+02 -.130E+03 -.291E+01 -.755E+00 -.947E-01 0.118E+01 0.140E-03 -.631E-03 0.524E-04
0.305E+01 0.159E+03 0.411E+02 -.285E+01 -.161E+03 -.417E+02 -.291E+00 0.236E+01 -.839E-01 -.129E-04 -.414E-03 0.304E-03
0.357E+01 -.408E+03 -.361E+02 -.276E+01 0.408E+03 0.309E+02 -.812E+00 -.169E-01 0.515E+01 0.276E-04 0.388E-03 0.340E-03
-.115E+02 -.400E+03 0.225E+02 0.668E+01 0.399E+03 -.192E+02 0.482E+01 0.121E+01 -.339E+01 -.429E-04 0.548E-03 -.136E-03
0.953E+01 -.295E+03 0.180E+01 -.122E+02 0.288E+03 -.177E+02 0.263E+01 0.774E+01 0.159E+02 0.332E-05 0.365E-03 0.348E-03
-.349E+02 -.286E+03 -.498E+02 0.386E+02 0.278E+03 0.664E+02 -.366E+01 0.818E+01 -.166E+02 0.294E-04 0.643E-03 -.111E-03
0.664E+02 -.386E+03 0.750E+01 -.946E+02 0.408E+03 -.160E+02 0.283E+02 -.225E+02 0.851E+01 -.181E-03 0.688E-03 -.111E-03
0.651E+02 -.469E+03 -.115E+02 -.906E+02 0.491E+03 0.220E+02 0.254E+02 -.226E+02 -.105E+02 -.371E-03 0.153E-02 -.341E-03
-.753E+00 -.511E+03 0.164E+02 0.208E+02 0.538E+03 -.325E+02 -.200E+02 -.265E+02 0.161E+02 -.409E-03 0.133E-02 0.321E-03
-.466E+02 -.402E+03 0.352E+02 0.559E+02 0.391E+03 -.646E+02 -.934E+01 0.111E+02 0.294E+02 0.108E-03 0.129E-02 -.671E-03
0.196E+02 -.443E+03 0.228E+02 -.458E+02 0.465E+03 -.261E+02 0.263E+02 -.217E+02 0.329E+01 0.883E-03 0.950E-03 -.557E-04
-.496E+01 0.274E+02 0.424E+02 0.767E+01 -.452E+02 -.625E+02 -.270E+01 0.179E+02 0.201E+02 -.882E-04 -.584E-03 -.555E-03
-.144E+02 0.563E+03 -.315E+02 0.151E+02 -.552E+03 0.642E+02 -.586E+00 -.108E+02 -.327E+02 -.176E-02 0.717E-02 0.541E-03
0.630E+02 0.616E+03 0.204E+02 -.811E+02 -.643E+03 -.738E+01 0.182E+02 0.265E+02 -.130E+02 0.159E-02 0.614E-02 -.818E-03
-.286E+02 0.589E+03 0.987E+00 0.526E+02 -.596E+03 -.274E+02 -.242E+02 0.675E+01 0.266E+02 0.159E-03 0.554E-02 -.461E-04
-.293E+02 0.562E+03 -.329E+02 0.634E+02 -.574E+03 0.346E+02 -.340E+02 0.118E+02 -.182E+01 0.140E-02 0.666E-02 -.155E-02
-.663E+02 0.592E+03 0.913E+02 0.975E+02 -.593E+03 -.113E+03 -.312E+02 0.145E+01 0.216E+02 -.194E-02 0.581E-02 -.227E-02
0.317E+01 0.565E+03 -.140E+02 -.186E+02 -.554E+03 0.413E+02 0.155E+02 -.111E+02 -.273E+02 0.169E-02 0.446E-02 0.561E-03
0.171E+02 0.608E+03 -.783E+02 -.258E+02 -.638E+03 0.966E+02 0.871E+01 0.292E+02 -.180E+02 -.172E-02 0.547E-02 0.158E-02
0.381E+02 -.418E+03 0.288E+02 -.370E+02 0.417E+03 -.279E+02 -.111E+01 0.107E+01 -.798E+00 0.718E-04 0.481E-03 -.241E-04
-.397E+00 -.261E+03 0.137E+02 0.543E+00 0.261E+03 -.138E+02 -.146E+00 0.168E+00 0.898E-01 0.162E-03 -.191E-02 -.262E-03
0.524E+02 -.655E+02 0.119E+02 -.578E+02 0.658E+02 -.127E+02 0.540E+01 -.281E+00 0.838E+00 0.100E-03 -.516E-03 -.725E-04
0.460E+02 -.913E+02 0.397E+02 -.503E+02 0.899E+02 -.428E+02 0.422E+01 0.138E+01 0.310E+01 0.597E-04 0.149E-03 -.512E-05
-.215E+02 -.864E+02 0.114E+02 0.237E+02 0.913E+02 -.123E+02 -.224E+01 -.491E+01 0.949E+00 -.892E-05 -.752E-03 -.677E-04
0.909E+01 -.152E+03 0.237E+01 -.900E+01 0.158E+03 -.223E+01 -.975E-01 -.543E+01 -.148E+00 0.293E-04 -.122E-03 0.141E-04
-.221E+02 -.481E+02 0.391E+02 0.243E+02 0.444E+02 -.426E+02 -.221E+01 0.372E+01 0.344E+01 0.957E-05 -.353E-03 -.802E-04
-.103E+02 -.604E+02 -.487E+02 0.114E+02 0.589E+02 0.539E+02 -.104E+01 0.149E+01 -.518E+01 0.370E-04 -.446E-03 -.301E-04
-.302E+02 -.583E+02 -.463E+02 0.354E+02 0.589E+02 0.522E+02 -.513E+01 -.523E+00 -.591E+01 -.608E-04 0.106E-03 -.141E-04
-.300E+02 -.861E+02 0.502E+02 0.345E+02 0.871E+02 -.564E+02 -.453E+01 -.972E+00 0.614E+01 -.314E-03 0.241E-03 0.304E-03
0.308E+02 -.891E+02 -.560E+02 -.347E+02 0.897E+02 0.630E+02 0.389E+01 -.553E+00 -.691E+01 -.193E-03 0.248E-03 0.284E-03
0.271E+01 -.152E+03 -.252E+02 -.444E+01 0.159E+03 0.285E+02 0.173E+01 -.696E+01 -.334E+01 -.294E-05 0.309E-03 -.816E-04
-.501E+02 -.747E+02 -.281E+02 0.561E+02 0.751E+02 0.325E+02 -.601E+01 -.423E+00 -.443E+01 0.635E-03 0.237E-03 0.373E-03
0.366E+01 -.163E-01 -.703E+02 -.404E+01 0.227E+00 0.770E+02 0.381E+00 -.197E+00 -.672E+01 -.590E-05 -.895E-04 -.548E-03
-.801E+00 0.175E+03 0.386E+02 0.612E+00 -.182E+03 -.425E+02 0.140E+00 0.718E+01 0.389E+01 -.169E-03 0.168E-02 0.259E-03
-.237E+02 0.941E+02 0.541E+02 0.277E+02 -.941E+02 -.602E+02 -.408E+01 0.320E-01 0.625E+01 0.421E-03 0.862E-03 -.205E-03
0.547E+02 0.144E+03 -.431E+02 -.605E+02 -.149E+03 0.461E+02 0.588E+01 0.439E+01 -.335E+01 0.785E-03 0.171E-02 -.437E-03
0.578E+02 0.120E+03 -.368E+02 -.644E+02 -.122E+03 0.410E+02 0.652E+01 0.265E+01 -.414E+01 -.255E-04 0.113E-02 0.179E-03
0.531E+02 0.157E+03 -.107E+02 -.593E+02 -.162E+03 0.123E+02 0.602E+01 0.543E+01 -.165E+01 0.109E-03 0.129E-02 -.379E-03
-.337E+02 0.172E+03 0.274E+02 0.369E+02 -.179E+03 -.301E+02 -.315E+01 0.712E+01 0.269E+01 0.357E-03 0.719E-03 0.216E-04
-.245E+02 0.882E+02 0.481E+02 0.279E+02 -.880E+02 -.550E+02 -.348E+01 -.328E+00 0.676E+01 0.284E-03 0.980E-03 -.574E-03
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.218E+01 -.651E+00 -.186E+01 0.934E-03 0.140E-02 0.150E-02
-.578E+00 -.754E+03 0.172E+03 0.180E+00 0.756E+03 -.175E+03 0.398E+00 -.121E+01 0.268E+01 -.243E-04 0.157E-02 -.120E-02
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.115E+03 0.237E+01 -.119E+01 -.120E+01 -.905E-03 0.757E-03 0.140E-02
-.129E+03 -.726E+03 -.418E+02 0.131E+03 0.727E+03 0.431E+02 -.240E+01 -.108E+01 -.132E+01 0.344E-03 0.157E-02 0.681E-03
-----------------------------------------------------------------------------------------------
-.425E+01 -.225E+02 -.166E+02 0.000E+00 0.455E-12 0.995E-13 0.430E+01 0.225E+02 0.166E+02 0.185E-02 0.564E-01 -.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11179 11.78810 0.68665 0.001214 0.004736 -0.006615
0.02491 13.69897 4.77170 0.004686 -0.028414 0.036489
1.90925 11.77193 2.17209 -0.005788 0.018096 0.012355
1.91474 13.79151 3.41436 0.018114 -0.036978 -0.008668
0.00000 6.00516 4.68704 -0.171476 -0.298522 0.921152
1.91578 6.00516 3.44091 0.001206 -0.320758 -1.006302
0.00000 7.85188 0.68394 0.098816 -0.429740 -0.720772
1.91578 7.85188 2.02538 -0.267300 0.515859 -0.039284
0.00000 9.78944 4.73287 0.139279 -0.286927 0.051973
1.91578 9.78944 3.39507 0.123293 -0.298778 0.007374
0.03778 11.72627 6.04599 0.008128 0.011020 -0.023743
0.01778 13.85383 10.19948 0.003336 -0.099229 -0.044713
1.92520 11.78818 7.47545 0.002087 -0.004108 0.007729
1.87598 13.79822 8.80792 -0.001350 0.005561 -0.004553
1.91578 6.00516 8.85954 -0.523290 0.555261 -0.005263
0.00000 7.85188 6.10257 0.052434 0.293857 -0.214582
1.91578 7.85188 7.44401 0.178717 0.072716 -0.286860
0.00000 9.78944 10.15150 0.436735 -0.310030 0.701847
1.91578 9.78944 8.81370 0.025130 0.038378 -0.308748
3.72998 11.71645 0.73231 0.017965 -0.000454 -0.008292
3.88232 13.77039 4.67821 -0.013807 0.057913 0.047517
5.78144 11.72266 2.05596 0.008044 0.009227 0.012574
5.81258 13.66187 3.36806 -0.004926 0.010540 -0.048735
3.83155 6.00516 4.68704 -0.096875 0.451426 1.183211
5.74733 6.00516 3.44091 0.271401 -0.417617 -0.609517
3.83155 7.85188 0.68394 0.007977 0.328845 -0.118220
5.74733 7.85188 2.02538 0.100004 0.321835 -0.227012
3.83155 9.78944 4.73287 -0.168917 -0.467885 0.255372
5.74733 9.78944 3.39507 -0.133029 -0.069171 0.000128
3.78483 11.78302 6.00484 0.012802 0.007114 -0.009292
3.71581 13.74364 10.25161 0.005526 -0.000900 0.021849
5.72335 11.67465 7.26395 -0.024561 0.006071 0.013610
5.70433 13.30110 9.03991 0.014789 -0.039101 0.000439
3.83155 6.00516 10.10567 -0.157662 -0.699440 1.125634
5.74733 6.00516 8.85954 0.938868 0.306692 -0.554859
5.74733 7.85188 7.44401 -0.217893 -0.162022 -0.023556
3.83155 9.78944 10.15150 -0.387095 -0.277109 0.383533
5.74733 9.78944 8.81370 -0.094311 0.401998 -0.721540
2.08997 16.84767 7.93197 -0.004510 0.010522 -0.024457
3.95880 16.85632 5.42199 -0.009087 -0.051801 -0.018516
1.86075 15.21552 7.84278 -0.007439 -0.015732 0.013971
4.02352 15.23434 5.52768 -0.004647 -0.031403 -0.022462
7.52440 15.01272 5.79569 -0.011292 0.014413 0.003129
1.73640 15.15963 2.49418 -0.014880 0.030412 -0.004783
0.07703 15.29930 0.15919 0.033196 0.068841 0.009046
5.83149 15.01389 2.28313 -0.005663 -0.016480 0.030852
3.69727 15.02254 0.50835 0.001683 -0.012848 -0.016527
5.79089 11.75736 9.82316 0.004446 0.052880 -0.000305
-0.10554 4.59597 5.66832 0.052254 0.052174 0.084410
2.04967 4.58135 2.54630 0.082917 0.054024 0.043481
1.75521 4.45986 8.20668 -0.213426 0.011061 0.115055
3.90858 4.74449 5.77570 0.082730 0.109304 -0.051373
5.84122 4.47995 2.69438 0.031530 0.080904 0.013469
3.68119 4.60681 0.26496 0.029974 0.145602 -0.011109
6.21180 4.55140 8.18928 0.034463 0.089532 0.247741
2.40584 17.49013 6.21313 -0.018844 -0.000712 0.022991
3.96990 21.25013 5.06856 -0.000936 0.004022 0.000471
2.88611 21.30494 4.90332 0.006405 0.003318 0.004457
1.54780 17.19476 5.58306 0.001334 0.000705 0.000197
4.41630 22.23445 4.87935 -0.005797 -0.002072 0.003606
2.43436 18.59050 6.24990 -0.000132 0.003262 -0.008011
4.40779 20.51244 4.38499 -0.004187 0.010496 0.004833
4.17345 20.95208 6.10497 -0.001582 0.006919 -0.006303
0.51804 15.05599 6.52623 0.007198 -0.001141 0.009018
2.33657 15.25818 1.71271 0.007405 -0.002078 -0.004841
7.24647 15.34180 1.00779 -0.030286 0.004193 0.048532
5.61187 15.86762 2.72044 0.004201 -0.008444 -0.001643
4.50410 15.05423 1.08975 -0.006261 -0.003039 -0.005820
5.73514 11.79888 10.82150 0.000577 0.012399 -0.009356
7.54089 3.74938 5.18381 -0.049221 0.127781 -0.001552
2.60422 4.60762 1.71817 -0.102206 -0.030648 0.150295
1.03741 3.94360 8.62845 0.066264 0.035109 -0.263624
3.10960 4.44743 6.25546 -0.049830 0.110971 0.032166
5.12203 3.86191 2.90359 -0.111059 0.018059 -0.093872
4.05855 3.77604 10.76446 0.008706 0.075951 -0.016399
6.66788 4.62326 7.30923 -0.038061 -0.142029 -0.083873
3.64929 17.30954 9.17213 0.001422 -0.003441 0.004997
4.02279 17.45427 3.42365 -0.001230 0.002571 0.002146
0.42644 17.75541 8.70889 0.004078 0.005696 -0.003589
5.61229 17.71532 6.25000 0.027520 0.010790 0.011894
-----------------------------------------------------------------------------------
total drift: 0.049599 0.078883 -0.008651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7886759310 eV
energy without entropy= -425.8085088588 energy(sigma->0) = -425.79528691
d Force = 0.9726101E-02[ 0.467E-02, 0.148E-01] d Energy = 0.9740311E-02-0.142E-04
d Force = 0.2145684E+01[ 0.221E+01, 0.208E+01] d Ewald = 0.2145792E+01-0.108E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009740 1 .order -0.009726 -0.014785 -0.004667
(g-gl).g = 0.316E-01 g.g = 0.347E-01 gl.gl = 0.406E-01
g(Force) = 0.347E-01 g(Stress)= 0.000E+00 ortho =-0.642E-03
gamma = 0.77754
trial = 0.43245
opt step = 0.63193 (harmonic = 0.63193) maximal distance =0.03524895
next E = -425.789738 (d E = -0.01080)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2044889E-02 (-0.1126842E+00)
number of electron 304.9999879 magnetization
augmentation part -2.5694217 magnetization
free energy = -0.425786626658E+03 energy without entropy= -0.425806621281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3221487E-02 (-0.3528796E-02)
number of electron 304.9999879 magnetization
augmentation part -2.5691612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
0.8480
free energy = -0.425789848145E+03 energy without entropy= -0.425810059803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1063227E-03 (-0.7088191E-04)
number of electron 304.9999879 magnetization
augmentation part -2.5698251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
1.2690 1.2690
free energy = -0.425789741822E+03 energy without entropy= -0.425809850183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3329054E-04 (-0.3192792E-04)
number of electron 304.9999879 magnetization
augmentation part -2.5694848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.0871 0.9913 0.8692
free energy = -0.425789708532E+03 energy without entropy= -0.425809887454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2545837E-04 (-0.1886663E-04)
number of electron 304.9999879 magnetization
augmentation part -2.5696147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.2605 0.8959 0.8392 0.8392
free energy = -0.425789733990E+03 energy without entropy= -0.425809851992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2499182E-06 (-0.3443823E-05)
number of electron 304.9999879 magnetization
augmentation part -2.5696147 magnetization
free energy = -0.425789734240E+03 energy without entropy= -0.425809924399E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.9456 7 -88.3345 8 -88.4631 9 -88.5621 10 -88.4679
11 -88.4805 12 -88.7764 13 -88.7298 14 -89.1650 15 -89.2691
16 -88.5906 17 -88.6610 18 -88.5174 19 -88.6322 20 -88.6251
21 -89.0883 22 -88.6604 23 -89.0687 24 -89.5959 25 -88.9993
26 -88.5031 27 -88.5193 28 -88.5715 29 -88.6012 30 -88.5445
31 -88.9752 32 -88.5093 33 -88.7771 34 -89.0907 35 -89.3056
36 -88.5673 37 -88.5476 38 -88.6397 39 -90.4432 40 -90.4330
41 -76.4326 42 -76.1821 43 -75.6104 44 -75.3639 45 -75.4714
46 -76.5127 47 -75.8768 48 -76.3571 49 -76.2478 50 -75.5968
51 -76.3192 52 -76.3991 53 -75.9085 54 -76.2435 55 -76.0335
56 -54.0055 57 -53.1493 58 -36.7039 59 -37.8072 60 -36.6978
61 -37.8494 62 -36.6364 63 -36.6817 64 -39.5827 65 -38.9908
66 -39.3001 67 -40.3400 68 -39.4908 69 -40.2476 70 -40.4080
71 -39.2042 72 -40.3501 73 -40.2727 74 -40.2025 75 -40.4839
76 -39.5634 77 -95.9403 78 -96.1647 79 -95.8488 80 -95.8817
E-fermi : 0.7718 XC(G=0): -5.7053 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25248.61995-30564.47264 25723.07665 96.48687 155.69879 -233.34703
Hartree 29263.87603-25899.59499 29245.38289 49.93579 48.30769 -76.53413
E(xc) -1156.70546 -1154.17655 -1154.18753 0.26516 0.48598 -0.73918
Local -58686.78545 52427.83514-59044.30447 -127.34626 -179.54212 270.09578
n-local 1434.76272 1432.01001 1423.33499 -0.38896 2.14138 -2.62535
augment -204.99832 -211.87766 -208.92576 -0.72427 -1.15750 3.68144
Kinetic 3984.87343 3826.38441 3890.49330 -18.19562 -26.92801 41.91054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0033832 -14.5317993 4.2305716 0.0327136 -0.9938020 2.4420830
in kB 9.9054207 -11.0697027 3.2226683 0.0249198 -0.7570358 1.8602743
external PRESSURE = 0.6861288 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.242E+02 0.941E+02 0.544E+02 0.283E+02 -.941E+02 -.606E+02 -.414E+01 0.367E-01 0.630E+01 0.154E-03 0.792E-03 0.109E-02
0.548E+02 0.144E+03 -.425E+02 -.605E+02 -.148E+03 0.455E+02 0.587E+01 0.430E+01 -.327E+01 0.639E-03 0.192E-02 -.370E-03
0.575E+02 0.119E+03 -.371E+02 -.641E+02 -.122E+03 0.413E+02 0.651E+01 0.261E+01 -.420E+01 0.571E-04 0.195E-02 0.651E-03
0.537E+02 0.156E+03 -.989E+01 -.599E+02 -.162E+03 0.114E+02 0.609E+01 0.541E+01 -.156E+01 0.267E-03 0.149E-02 -.131E-03
-.342E+02 0.172E+03 0.274E+02 0.375E+02 -.179E+03 -.301E+02 -.322E+01 0.718E+01 0.271E+01 0.744E-03 0.570E-03 0.789E-04
-.242E+02 0.879E+02 0.486E+02 0.277E+02 -.877E+02 -.557E+02 -.349E+01 -.348E+00 0.685E+01 0.160E-03 0.931E-03 0.280E-03
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.217E+01 -.650E+00 -.185E+01 -.178E-02 0.168E-02 -.615E-03
-.553E+00 -.754E+03 0.172E+03 0.152E+00 0.756E+03 -.175E+03 0.400E+00 -.121E+01 0.267E+01 0.748E-03 -.182E-03 -.985E-03
0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.765E+03 0.115E+03 0.237E+01 -.118E+01 -.120E+01 0.208E-02 0.191E-02 -.243E-03
-.129E+03 -.726E+03 -.418E+02 0.131E+03 0.727E+03 0.432E+02 -.239E+01 -.108E+01 -.132E+01 -.141E-02 -.684E-03 -.846E-03
-----------------------------------------------------------------------------------------------
-.372E+01 -.226E+02 -.159E+02 -.142E-12 -.341E-12 0.163E-12 0.371E+01 0.226E+02 0.159E+02 0.659E-01 0.289E-01 0.462E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11195 11.78756 0.68711 -0.003386 0.008225 -0.007494
0.02421 13.69851 4.77184 0.022029 -0.017254 0.043433
1.90910 11.77231 2.17245 0.000923 0.012192 0.008817
1.91560 13.79134 3.41458 -0.008103 -0.022110 -0.013937
0.00000 6.00516 4.68704 -0.166931 -0.330758 0.932488
1.91578 6.00516 3.44091 0.003746 -0.329256 -1.012643
0.00000 7.85188 0.68394 0.098079 -0.429902 -0.720798
1.91578 7.85188 2.02538 -0.266726 0.513911 -0.040346
0.00000 9.78944 4.73287 0.140112 -0.287360 0.052151
1.91578 9.78944 3.39507 0.123628 -0.297671 0.007450
0.03834 11.72624 6.04609 -0.002472 0.008884 -0.019815
0.01774 13.85368 10.20001 0.005385 -0.113538 -0.056604
1.92528 11.78846 7.47574 0.006621 -0.010168 0.007032
1.87612 13.79772 8.80808 -0.007119 0.026659 -0.010268
1.91578 6.00516 8.85954 -0.514545 0.571527 0.002159
0.00000 7.85188 6.10257 0.051883 0.292672 -0.212658
1.91578 7.85188 7.44401 0.179299 0.077889 -0.284244
0.00000 9.78944 10.15150 0.436597 -0.310624 0.701876
1.91578 9.78944 8.81370 0.023914 0.038906 -0.309445
3.73004 11.71661 0.73227 0.013728 -0.000447 -0.006325
3.88159 13.77026 4.67840 0.011117 0.058105 0.048039
5.78109 11.72287 2.05634 0.012798 0.006264 0.010014
5.81319 13.66188 3.36800 -0.025639 0.011991 -0.042451
3.83155 6.00516 4.68704 -0.103657 0.433309 1.202462
5.74733 6.00516 3.44091 0.272718 -0.452761 -0.613930
3.83155 7.85188 0.68394 0.008899 0.327223 -0.115912
5.74733 7.85188 2.02538 0.099356 0.321949 -0.228392
3.83155 9.78944 4.73287 -0.168884 -0.470568 0.254566
5.74733 9.78944 3.39507 -0.133685 -0.069339 0.001474
3.78528 11.78268 6.00516 0.003817 0.010654 -0.010956
3.71538 13.74451 10.25229 0.014919 -0.029616 -0.001500
5.72315 11.67477 7.26424 -0.013257 0.005764 0.013576
5.70426 13.30161 9.03984 0.012158 -0.051697 0.011567
3.83155 6.00516 10.10567 -0.152100 -0.742676 1.143791
5.74733 6.00516 8.85954 0.959295 0.274659 -0.576045
5.74733 7.85188 7.44401 -0.216662 -0.161586 -0.022824
3.83155 9.78944 10.15150 -0.386752 -0.276443 0.382811
5.74733 9.78944 8.81370 -0.094672 0.402098 -0.720042
2.08999 16.84793 7.93211 -0.007173 0.004098 -0.037111
3.95943 16.85599 5.42168 -0.032246 -0.046373 -0.010758
1.86038 15.21587 7.84254 -0.006420 -0.033088 0.025182
4.02370 15.23415 5.52788 -0.005019 -0.039646 -0.024250
7.52459 15.01288 5.79579 -0.015801 0.005796 -0.005569
1.73620 15.16000 2.49413 -0.008168 0.016315 0.001050
0.07717 15.29888 0.15916 0.042140 0.078890 0.000083
5.83127 15.01396 2.28356 -0.002224 -0.020571 0.023641
3.69734 15.02224 0.50836 -0.011999 0.010169 -0.007487
5.79071 11.75719 9.82372 0.003340 0.067724 -0.003744
-0.10219 4.59398 5.66797 0.048710 0.078468 0.068842
2.05063 4.58072 2.54611 0.030696 0.065770 0.130970
1.75957 4.46076 8.20538 -0.319888 -0.076675 0.169319
3.90681 4.74812 5.78081 0.098758 0.132881 -0.071441
5.84444 4.47707 2.69782 0.048129 0.120353 0.020264
3.68494 4.60314 0.26357 -0.021723 0.291800 0.016137
6.21771 4.55152 8.18792 -0.038722 0.122131 0.373368
2.40578 17.48987 6.21318 -0.011994 0.000953 0.011301
3.96980 21.25062 5.06870 -0.000688 0.001950 -0.000419
2.88588 21.30531 4.90357 0.009684 0.003202 0.005001
1.54774 17.19447 5.58271 0.006914 0.002599 0.005431
4.41610 22.23507 4.87951 -0.006914 -0.004579 0.004061
2.43461 18.59038 6.24957 -0.001100 -0.000383 -0.008209
4.40774 20.51292 4.38494 -0.005971 0.013684 0.007676
4.17350 20.95246 6.10515 -0.002190 0.007873 -0.009198
0.51817 15.05606 6.52633 0.009912 -0.001569 0.010817
2.33678 15.25836 1.71284 0.003357 -0.001802 -0.000897
7.24706 15.34171 1.00748 -0.039166 0.006789 0.065696
5.61153 15.86767 2.72050 0.003098 -0.003422 0.002662
4.50370 15.05463 1.08968 0.007207 -0.003114 0.003805
5.73539 11.79952 10.82221 0.001338 0.011564 -0.015478
7.53979 3.74728 5.18365 -0.048566 0.136093 -0.005695
2.60569 4.60626 1.72143 -0.053741 -0.028779 0.068180
1.03308 3.94717 8.62282 0.166000 0.099756 -0.327204
3.10993 4.45570 6.26659 -0.062631 0.106976 0.029924
5.11902 3.86307 2.89527 -0.127567 0.009099 -0.090293
4.06540 3.77593 10.76524 0.057423 -0.025978 -0.064725
6.66780 4.62521 7.30816 0.016546 -0.135445 -0.183813
3.64908 17.30951 9.17178 0.009258 -0.001228 0.012231
4.02286 17.45383 3.42364 -0.001144 0.003833 -0.002496
0.42671 17.75556 8.70852 -0.003075 0.009908 0.001080
5.61222 17.71482 6.24984 0.035188 0.014868 0.014988
-----------------------------------------------------------------------------------
total drift: 0.052042 0.075589 -0.013482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.7897342401 eV
energy without entropy= -425.8099243988 energy(sigma->0) = -425.79646429
d Force = 0.1076791E-02[ 0.647E-06, 0.215E-02] d Energy = 0.1058309E-02 0.185E-04
d Force = 0.1035867E+01[ 0.105E+01, 0.102E+01] d Ewald = 0.1035882E+01-0.157E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1500766E-02 (-0.3791955E+00)
number of electron 304.9999869 magnetization
augmentation part -2.5698911 magnetization
free energy = -0.425791234756E+03 energy without entropy= -0.425812600095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.9698367E-02 (-0.1038662E-01)
number of electron 304.9999869 magnetization
augmentation part -2.5695201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
0.8465
free energy = -0.425800933123E+03 energy without entropy= -0.425821911209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2435761E-03 (-0.1341420E-03)
number of electron 304.9999869 magnetization
augmentation part -2.5691773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
1.0421 1.9261
free energy = -0.425800689547E+03 energy without entropy= -0.425821647243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9403133E-04 (-0.2062804E-03)
number of electron 304.9999869 magnetization
augmentation part -2.5696308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
1.9931 0.9442 0.7842
free energy = -0.425800783579E+03 energy without entropy= -0.425821649234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.5217626E-06 (-0.4698060E-04)
number of electron 304.9999869 magnetization
augmentation part -2.5695408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
2.3895 0.8958 1.0478 1.0478
free energy = -0.425800784100E+03 energy without entropy= -0.425821725842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1999049E-04 (-0.3299485E-04)
number of electron 304.9999869 magnetization
augmentation part -2.5693973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
2.4377 0.8708 0.8708 1.0019 1.0019
free energy = -0.425800804091E+03 energy without entropy= -0.425821733082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.9181887E-05 (-0.2954991E-05)
number of electron 304.9999869 magnetization
augmentation part -2.5693973 magnetization
free energy = -0.425800813273E+03 energy without entropy= -0.425821773581E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6137 2 -88.7829 3 -88.3805 4 -88.7107 5 -88.9807
6 -88.9504 7 -88.3346 8 -88.4649 9 -88.5652 10 -88.4706
11 -88.4825 12 -88.7766 13 -88.7306 14 -89.1655 15 -89.2705
16 -88.5936 17 -88.6611 18 -88.5184 19 -88.6330 20 -88.6265
21 -89.0894 22 -88.6612 23 -89.0686 24 -89.5991 25 -89.0053
26 -88.5060 27 -88.5225 28 -88.5759 29 -88.6042 30 -88.5457
31 -88.9765 32 -88.5105 33 -88.7773 34 -89.0930 35 -89.3098
36 -88.5673 37 -88.5498 38 -88.6406 39 -90.4411 40 -90.4389
41 -76.4285 42 -76.1957 43 -75.6075 44 -75.3598 45 -75.4621
46 -76.5177 47 -75.8887 48 -76.3550 49 -76.2489 50 -75.6157
51 -76.3267 52 -76.3986 53 -75.9124 54 -76.2342 55 -76.0398
56 -54.0059 57 -53.1488 58 -36.7031 59 -37.8041 60 -36.6968
61 -37.8471 62 -36.6362 63 -36.6810 64 -39.5745 65 -38.9858
66 -39.2856 67 -40.3483 68 -39.5068 69 -40.2467 70 -40.4029
71 -39.2792 72 -40.4016 73 -40.2323 74 -40.1670 75 -40.4721
76 -39.5380 77 -95.9417 78 -96.1716 79 -95.8489 80 -95.8828
E-fermi : 0.7706 XC(G=0): -5.7031 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8944 2.00000
2 -20.7981 2.00000
3 -20.6512 2.00000
4 -20.5409 2.00000
5 -20.4911 2.00000
6 -20.4687 2.00000
7 -20.4348 2.00000
8 -20.2135 2.00000
9 -20.1745 2.00000
10 -20.1546 2.00000
11 -20.1358 2.00000
12 -19.8719 2.00000
13 -19.8024 2.00000
14 -19.7802 2.00000
15 -19.5621 2.00000
16 -16.3250 2.00000
17 -16.1598 2.00000
18 -15.6458 2.00000
19 -15.5555 2.00000
20 -13.0218 2.00000
21 -12.0738 2.00000
22 -11.0131 2.00000
23 -10.5979 2.00000
24 -10.5227 2.00000
25 -10.2303 2.00000
26 -10.0533 2.00000
27 -9.8525 2.00000
28 -9.7018 2.00000
29 -9.6492 2.00000
30 -9.4143 2.00000
31 -9.3476 2.00000
32 -9.2596 2.00000
33 -9.1835 2.00000
34 -9.0606 2.00000
35 -9.0288 2.00000
36 -9.0133 2.00000
37 -8.8853 2.00000
38 -8.8114 2.00000
39 -8.7795 2.00000
40 -8.5432 2.00000
41 -8.4308 2.00000
42 -8.3465 2.00000
43 -8.3042 2.00000
44 -8.2880 2.00000
45 -8.1210 2.00000
46 -7.9860 2.00000
47 -7.6430 2.00000
48 -7.6170 2.00000
49 -7.5161 2.00000
50 -7.3664 2.00000
51 -7.2532 2.00000
52 -7.1620 2.00000
53 -7.1279 2.00000
54 -6.8750 2.00000
55 -6.6640 2.00000
56 -6.5660 2.00000
57 -6.4963 2.00000
58 -6.4323 2.00000
59 -6.4020 2.00000
60 -6.3424 2.00000
61 -6.2101 2.00000
62 -6.0890 2.00000
63 -5.9826 2.00000
64 -5.9399 2.00000
65 -5.8205 2.00000
66 -5.7849 2.00000
67 -5.7174 2.00000
68 -5.6154 2.00000
69 -5.5097 2.00000
70 -5.4685 2.00000
71 -5.3891 2.00000
72 -5.2587 2.00000
73 -5.1533 2.00000
74 -5.1076 2.00000
75 -5.0744 2.00000
76 -4.9987 2.00000
77 -4.8586 2.00000
78 -4.7035 2.00000
79 -4.6101 2.00000
80 -4.5634 2.00000
81 -4.5508 2.00000
82 -4.4998 2.00000
83 -4.4937 2.00000
84 -4.4700 2.00000
85 -4.4418 2.00000
86 -4.3857 2.00000
87 -4.3397 2.00000
88 -4.2441 2.00000
89 -4.1901 2.00000
90 -4.1147 2.00000
91 -4.0901 2.00000
92 -4.0727 2.00000
93 -3.9796 2.00000
94 -3.9117 2.00000
95 -3.8806 2.00000
96 -3.8463 2.00000
97 -3.7625 2.00000
98 -3.7105 2.00000
99 -3.6686 2.00000
100 -3.6079 2.00000
101 -3.5424 2.00000
102 -3.4866 2.00000
103 -3.4633 2.00000
104 -3.3948 2.00000
105 -3.3744 2.00000
106 -3.3579 2.00000
107 -3.2945 2.00000
108 -3.2735 2.00000
109 -3.2086 2.00000
110 -3.1288 2.00000
111 -3.0698 2.00000
112 -2.9955 2.00000
113 -2.9261 2.00000
114 -2.8730 2.00000
115 -2.8217 2.00000
116 -2.8032 2.00000
117 -2.7325 2.00000
118 -2.7009 2.00000
119 -2.6229 2.00000
120 -2.5913 2.00000
121 -2.5780 2.00000
122 -2.5661 2.00000
123 -2.5268 2.00000
124 -2.5188 2.00000
125 -2.3522 2.00000
126 -2.2211 2.00000
127 -2.1801 2.00000
128 -2.0616 2.00000
129 -1.8165 2.00000
130 -1.7354 2.00000
131 -1.6448 2.00000
132 -1.5849 2.00000
133 -1.5334 2.00000
134 -1.3660 2.00000
135 -1.3519 2.00000
136 -1.2323 2.00000
137 -1.1968 2.00000
138 -1.1233 2.00000
139 -1.0289 2.00000
140 -0.9899 2.00000
141 -0.9288 2.00000
142 -0.8638 2.00000
143 -0.7970 2.00000
144 -0.7420 2.00000
145 -0.6226 2.00000
146 -0.5784 2.00000
147 -0.4525 2.00000
148 -0.2627 2.00000
149 -0.1933 2.00000
150 -0.0097 2.00000
151 0.3561 2.01257
152 0.5802 2.03883
153 0.8838 0.19172
154 1.0419 -0.06648
155 1.2586 -0.00302
156 1.5554 -0.00000
157 1.7825 -0.00000
158 1.8709 -0.00000
159 1.9356 -0.00000
160 2.0242 -0.00000
161 2.0729 -0.00000
162 2.1494 -0.00000
163 2.2094 -0.00000
164 2.2688 -0.00000
165 2.3777 -0.00000
166 2.4349 -0.00000
167 2.5685 -0.00000
168 2.6811 -0.00000
169 2.7351 -0.00000
170 2.8290 -0.00000
171 2.8818 -0.00000
172 2.9782 -0.00000
173 3.1134 -0.00000
174 3.2452 -0.00000
175 3.3011 -0.00000
176 3.3966 -0.00000
177 3.4980 -0.00000
178 3.5595 -0.00000
179 3.6164 -0.00000
180 3.7024 -0.00000
181 3.7373 -0.00000
182 3.7942 -0.00000
183 3.8100 -0.00000
184 3.8635 -0.00000
185 3.9508 -0.00000
186 4.0082 -0.00000
187 4.0730 -0.00000
188 4.1579 -0.00000
189 4.1860 -0.00000
190 4.2106 -0.00000
191 4.2714 -0.00000
192 4.2986 -0.00000
193 4.4144 -0.00000
194 4.4474 -0.00000
195 4.5569 -0.00000
196 4.6250 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8938 2.00000
2 -20.7931 2.00000
3 -20.6347 2.00000
4 -20.5613 2.00000
5 -20.4951 2.00000
6 -20.4607 2.00000
7 -20.4332 2.00000
8 -20.2169 2.00000
9 -20.1751 2.00000
10 -20.1685 2.00000
11 -20.1334 2.00000
12 -19.8705 2.00000
13 -19.7896 2.00000
14 -19.7806 2.00000
15 -19.5638 2.00000
16 -16.3076 2.00000
17 -16.1676 2.00000
18 -15.6830 2.00000
19 -15.5309 2.00000
20 -13.0223 2.00000
21 -12.0737 2.00000
22 -10.5900 2.00000
23 -10.5767 2.00000
24 -10.4419 2.00000
25 -10.1829 2.00000
26 -10.1450 2.00000
27 -9.9597 2.00000
28 -9.8645 2.00000
29 -9.6891 2.00000
30 -9.6165 2.00000
31 -9.4388 2.00000
32 -9.3758 2.00000
33 -9.2672 2.00000
34 -9.1775 2.00000
35 -9.1320 2.00000
36 -9.0546 2.00000
37 -8.9497 2.00000
38 -8.8740 2.00000
39 -8.8000 2.00000
40 -8.7147 2.00000
41 -8.5147 2.00000
42 -8.4575 2.00000
43 -8.3296 2.00000
44 -8.2323 2.00000
45 -8.0405 2.00000
46 -7.9350 2.00000
47 -7.7861 2.00000
48 -7.5391 2.00000
49 -7.3743 2.00000
50 -7.2990 2.00000
51 -7.2809 2.00000
52 -7.2040 2.00000
53 -7.0027 2.00000
54 -6.9027 2.00000
55 -6.7091 2.00000
56 -6.6073 2.00000
57 -6.4427 2.00000
58 -6.3260 2.00000
59 -6.2813 2.00000
60 -6.0624 2.00000
61 -5.9827 2.00000
62 -5.9417 2.00000
63 -5.8514 2.00000
64 -5.7111 2.00000
65 -5.6225 2.00000
66 -5.5344 2.00000
67 -5.5089 2.00000
68 -5.4570 2.00000
69 -5.3277 2.00000
70 -5.3093 2.00000
71 -5.1825 2.00000
72 -5.1377 2.00000
73 -5.0477 2.00000
74 -4.9454 2.00000
75 -4.8336 2.00000
76 -4.7961 2.00000
77 -4.7219 2.00000
78 -4.6592 2.00000
79 -4.5605 2.00000
80 -4.5216 2.00000
81 -4.5171 2.00000
82 -4.5017 2.00000
83 -4.4904 2.00000
84 -4.4676 2.00000
85 -4.4630 2.00000
86 -4.2856 2.00000
87 -4.2573 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25258.20908-30573.19047 25727.31503 93.16464 158.83618 -229.79917
Hartree 29270.23173-25905.36878 29249.22555 48.90871 49.64207 -75.91936
E(xc) -1156.68048 -1154.18579 -1154.19107 0.25779 0.49387 -0.73368
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8621703 -14.5656415 4.2579559 0.0823340 -0.8946000 2.5229989
in kB 9.7978508 -11.0954822 3.2435286 0.0627185 -0.6814680 1.9219126
external PRESSURE = 0.6486324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.122E+03 -.764E+03 -.113E+03 -.124E+03 0.766E+03 0.115E+03 0.236E+01 -.117E+01 -.119E+01 0.156E-02 0.125E-02 -.183E-02
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-----------------------------------------------------------------------------------------------
-.218E+01 -.233E+02 -.144E+02 -.284E-13 -.148E-11 0.853E-13 0.214E+01 0.233E+02 0.143E+02 0.780E-01 0.581E-01 0.474E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11220 11.78663 0.68788 -0.010980 0.011095 -0.005144
0.02321 13.69733 4.77285 0.048154 0.009455 0.029556
1.90883 11.77326 2.17330 0.015021 -0.003128 -0.003804
1.91713 13.79062 3.41478 -0.054594 0.020366 -0.018575
0.00000 6.00516 4.68704 -0.156247 -0.360636 0.947522
1.91578 6.00516 3.44091 0.007370 -0.307387 -0.997973
0.00000 7.85188 0.68394 0.096976 -0.431476 -0.722681
1.91578 7.85188 2.02538 -0.266140 0.511983 -0.042381
0.00000 9.78944 4.73287 0.141821 -0.287967 0.051388
1.91578 9.78944 3.39507 0.124255 -0.295551 0.007586
0.03940 11.72635 6.04595 -0.020249 0.000105 -0.002904
0.01775 13.85147 10.20008 0.013362 -0.050288 -0.029200
1.92556 11.78885 7.47642 0.014069 -0.017665 -0.000046
1.87627 13.79721 8.80821 -0.007922 0.043072 -0.012241
1.91578 6.00516 8.85954 -0.507462 0.586027 0.014115
0.00000 7.85188 6.10257 0.050885 0.292251 -0.209555
1.91578 7.85188 7.44401 0.180476 0.083371 -0.281318
0.00000 9.78944 10.15150 0.436216 -0.311090 0.702898
1.91578 9.78944 8.81370 0.021704 0.039026 -0.309003
3.73038 11.71690 0.73208 0.003072 -0.002157 0.001720
3.88035 13.77098 4.67958 0.051765 0.016800 0.016801
5.78061 11.72337 2.05726 0.018088 0.000391 0.000623
5.81394 13.66210 3.36717 -0.055042 0.001732 -0.001977
3.83155 6.00516 4.68704 -0.114693 0.453448 1.195602
5.74733 6.00516 3.44091 0.271708 -0.478602 -0.606168
3.83155 7.85188 0.68394 0.008938 0.326952 -0.114515
5.74733 7.85188 2.02538 0.100064 0.323283 -0.230091
3.83155 9.78944 4.73287 -0.167868 -0.475847 0.252006
5.74733 9.78944 3.39507 -0.134638 -0.069809 0.003656
3.78623 11.78220 6.00559 -0.014739 0.017109 -0.011747
3.71480 13.74571 10.25358 0.026882 -0.070452 -0.044148
5.72254 11.67510 7.26503 0.013238 0.002135 0.005965
5.70431 13.30173 9.03991 0.000665 -0.044868 0.019123
3.83155 6.00516 10.10567 -0.137595 -0.761100 1.140181
5.74733 6.00516 8.85954 0.969230 0.300706 -0.576644
5.74733 7.85188 7.44401 -0.214268 -0.160981 -0.020810
3.83155 9.78944 10.15150 -0.385339 -0.274407 0.382729
5.74733 9.78944 8.81370 -0.094463 0.400254 -0.718344
2.08989 16.84851 7.93177 -0.011146 -0.020608 -0.031209
3.96011 16.85457 5.42091 -0.051216 -0.013650 0.016070
1.85954 15.21599 7.84251 -0.002872 -0.034247 0.031661
4.02397 15.23311 5.52787 -0.003985 -0.017652 -0.006814
7.52469 15.01327 5.79589 -0.007045 -0.007653 -0.001784
1.73566 15.16100 2.49405 0.010191 -0.019334 0.015730
0.07817 15.29942 0.15909 0.022066 0.029688 -0.000484
5.83081 15.01374 2.28480 0.003350 -0.009493 -0.002862
3.69727 15.02181 0.50824 -0.021744 0.046500 0.015915
5.79041 11.75801 9.82473 0.001513 0.058640 -0.002981
-0.09482 4.59146 5.66846 0.026448 0.112294 0.060648
2.05302 4.58060 2.54796 -0.067586 0.041825 0.268794
1.76263 4.46120 8.20573 -0.159947 0.032975 0.077016
3.90504 4.75744 5.78954 0.002397 0.075819 0.011958
5.85152 4.47350 2.70485 -0.063961 0.036835 0.044278
3.69187 4.60095 0.26115 -0.022023 0.270298 0.025404
6.22857 4.55383 8.19161 -0.002543 0.109673 0.257122
2.40546 17.48939 6.21347 0.009766 0.001608 -0.022233
3.96959 21.25159 5.06897 -0.001402 0.002681 0.000307
2.88561 21.30609 4.90413 0.010224 0.003171 0.004913
1.54774 17.19395 5.58213 0.011511 0.004724 0.012065
4.41560 22.23621 4.87989 -0.006694 -0.004866 0.003843
2.43507 18.59014 6.24880 -0.001279 -0.007652 -0.007994
4.40754 20.51408 4.38497 -0.005871 0.014291 0.008161
4.17355 20.95333 6.10534 -0.001884 0.007799 -0.009610
0.51859 15.05617 6.52671 0.000008 -0.002639 -0.000489
2.33725 15.25867 1.71307 -0.008229 -0.001577 0.008706
7.24754 15.34165 1.00798 -0.021040 0.003789 0.036560
5.61090 15.86771 2.72064 0.002200 0.003128 0.009506
4.50304 15.05536 1.08959 0.018690 -0.003625 0.011225
5.73590 11.80096 10.82331 0.002390 0.011592 -0.017488
7.53683 3.74551 5.18325 -0.047874 0.140386 -0.011199
2.60765 4.60313 1.72893 0.041477 -0.020129 -0.091259
1.02747 3.95581 8.60631 -0.000828 -0.023801 -0.240813
3.10952 4.47361 6.28876 0.039216 0.140749 -0.050407
5.11099 3.86548 2.87752 -0.020696 0.106986 -0.118564
4.07973 3.77529 10.76566 0.046525 0.005718 -0.064548
6.66792 4.62670 7.30297 -0.024351 -0.139560 -0.077368
3.64884 17.30941 9.17131 0.015410 0.000232 0.016840
4.02298 17.45306 3.42358 0.001003 0.002897 -0.007582
0.42718 17.75603 8.70781 -0.012060 0.015195 0.006810
5.61267 17.71410 6.24978 0.030172 0.010847 0.009950
-----------------------------------------------------------------------------------
total drift: 0.035670 0.074895 -0.017219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8008132728 eV
energy without entropy= -425.8217735811 energy(sigma->0) = -425.80780004
d Force = 0.1097720E-01[ 0.824E-02, 0.137E-01] d Energy = 0.1107903E-01-0.102E-03
d Force =-0.5109839E+01[-0.503E+01,-0.519E+01] d Ewald =-0.5109687E+01-0.152E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011079 1 .order -0.010977 -0.013714 -0.008241
(g-gl).g = 0.383E-01 g.g = 0.389E-01 gl.gl = 0.347E-01
g(Force) = 0.389E-01 g(Stress)= 0.000E+00 ortho = 0.324E-05
gamma = 1.10305
trial = 0.35211
opt step = 0.77742 (harmonic = 0.88225) maximal distance =0.04895534
next E = -425.805970 (d E = -0.01624)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7926547E-02 (-0.5532306E+00)
number of electron 304.9999874 magnetization
augmentation part -2.5698385 magnetization
free energy = -0.425792877544E+03 energy without entropy= -0.425815253184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1413028E-01 (-0.1512393E-01)
number of electron 304.9999875 magnetization
augmentation part -2.5697678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
0.8483
free energy = -0.425807007822E+03 energy without entropy= -0.425828909743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3490888E-03 (-0.2097931E-03)
number of electron 304.9999875 magnetization
augmentation part -2.5691389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
1.0533 1.8433
free energy = -0.425806658733E+03 energy without entropy= -0.425828542922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1037451E-03 (-0.2566901E-03)
number of electron 304.9999875 magnetization
augmentation part -2.5699040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.0057 0.8990 0.8990
free energy = -0.425806762478E+03 energy without entropy= -0.425828559016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2401723E-04 (-0.6282047E-04)
number of electron 304.9999875 magnetization
augmentation part -2.5698107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
2.4039 0.8858 1.0618 1.0618
free energy = -0.425806786496E+03 energy without entropy= -0.425828662710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3400401E-04 (-0.3899565E-04)
number of electron 304.9999875 magnetization
augmentation part -2.5694745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.4371 0.8731 0.8731 1.0017 1.0017
free energy = -0.425806820500E+03 energy without entropy= -0.425828676994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1021372E-04 (-0.3308638E-05)
number of electron 304.9999875 magnetization
augmentation part -2.5695169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.4884 1.0203 1.0203 1.2170 1.2170 0.7596
free energy = -0.425806830713E+03 energy without entropy= -0.425828720276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1763476E-04 (-0.2467558E-05)
number of electron 304.9999875 magnetization
augmentation part -2.5695327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
2.6116 1.3914 1.3914 0.9737 0.9737 0.8679 0.7675
free energy = -0.425806848348E+03 energy without entropy= -0.425828703615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1638608E-04 (-0.7175434E-06)
number of electron 304.9999875 magnetization
augmentation part -2.5695368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.6129 1.7408 0.9091 0.9091 1.0852 1.0852 0.8819 0.6816
free energy = -0.425806864734E+03 energy without entropy= -0.425828750864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.8492032E-05 (-0.1980632E-06)
number of electron 304.9999875 magnetization
augmentation part -2.5695368 magnetization
free energy = -0.425806873226E+03 energy without entropy= -0.425828749177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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26 -88.5102 27 -88.5271 28 -88.5814 29 -88.6082 30 -88.5476
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51 -76.3313 52 -76.3997 53 -75.9140 54 -76.2306 55 -76.0490
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71 -39.3721 72 -40.4594 73 -40.1809 74 -40.1105 75 -40.4602
76 -39.5058 77 -95.9438 78 -96.1806 79 -95.8494 80 -95.8848
E-fermi : 0.7686 XC(G=0): -5.7034 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.569 37.078 0.000 -0.001 -0.003 0.000 -0.002 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25269.69739-30583.91124 25732.51917 88.96071 162.65874 -225.22103
Hartree 29277.85133-25912.39434 29253.85683 47.66899 51.24593 -75.13472
E(xc) -1156.64028 -1154.18709 -1154.18443 0.24828 0.50297 -0.72588
Local -58720.10104 52458.56070-59062.56122 -118.31897 -188.00771 262.38810
n-local 1434.54235 1432.07483 1423.51724 -0.51664 2.22018 -2.25800
augment -205.09987 -211.76072 -208.89507 -0.66458 -1.24196 3.56206
Kinetic 3983.06169 3827.64021 3890.65858 -17.24715 -28.12063 40.03240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.6720582 -14.6171545 4.2715907 0.1306445 -0.7424737 2.6429328
in kB 9.6530315 -11.1347226 3.2539150 0.0995194 -0.5655847 2.0132731
external PRESSURE = 0.5907413 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11250 11.78552 0.68881 -0.020673 0.009036 0.000191
0.02201 13.69590 4.77406 0.080297 0.041691 0.010744
1.90850 11.77441 2.17433 0.031966 -0.021635 -0.019678
1.91898 13.78976 3.41502 -0.110302 0.073927 -0.027757
0.00000 6.00516 4.68704 -0.143379 -0.396076 0.964744
1.91578 6.00516 3.44091 0.010811 -0.281933 -0.980702
0.00000 7.85188 0.68394 0.095271 -0.433281 -0.725070
1.91578 7.85188 2.02538 -0.265910 0.509710 -0.045080
0.00000 9.78944 4.73287 0.143536 -0.288594 0.050394
1.91578 9.78944 3.39507 0.124806 -0.292874 0.007708
0.04068 11.72647 6.04579 -0.044143 -0.013592 0.018546
0.01776 13.84880 10.20016 0.024595 0.024852 0.004487
1.92590 11.78932 7.47723 0.024669 -0.025992 -0.007415
1.87645 13.79660 8.80836 -0.009722 0.063832 -0.013063
1.91578 6.00516 8.85954 -0.499624 0.604275 0.029317
0.00000 7.85188 6.10257 0.049298 0.291717 -0.206015
1.91578 7.85188 7.44401 0.181552 0.090179 -0.277759
0.00000 9.78944 10.15150 0.435383 -0.311586 0.704072
1.91578 9.78944 8.81370 0.018637 0.039206 -0.308662
3.73080 11.71726 0.73186 -0.009794 -0.002698 0.011528
3.87886 13.77185 4.68100 0.098885 -0.035278 -0.021139
5.78003 11.72398 2.05836 0.023141 -0.005000 -0.012669
5.81484 13.66236 3.36616 -0.089011 -0.010996 0.043393
3.83155 6.00516 4.68704 -0.128340 0.473943 1.190342
5.74733 6.00516 3.44091 0.271383 -0.508146 -0.596776
3.83155 7.85188 0.68394 0.008542 0.326835 -0.112756
5.74733 7.85188 2.02538 0.100726 0.324966 -0.232196
3.83155 9.78944 4.73287 -0.166974 -0.481970 0.248939
5.74733 9.78944 3.39507 -0.136405 -0.070250 0.006236
3.78738 11.78162 6.00611 -0.036205 0.025261 -0.012703
3.71410 13.74715 10.25513 0.042144 -0.120809 -0.094689
5.72180 11.67550 7.26599 0.043506 -0.000732 -0.001015
5.70437 13.30188 9.03999 -0.013597 -0.037565 0.030261
3.83155 6.00516 10.10567 -0.121095 -0.784383 1.136802
5.74733 6.00516 8.85954 0.981675 0.329411 -0.578014
5.74733 7.85188 7.44401 -0.211804 -0.159847 -0.018778
3.83155 9.78944 10.15150 -0.383989 -0.271874 0.382388
5.74733 9.78944 8.81370 -0.094630 0.398015 -0.716480
2.08978 16.84921 7.93136 -0.016601 -0.050415 -0.023884
3.96094 16.85285 5.41997 -0.075414 0.027498 0.049111
1.85852 15.21614 7.84247 0.000959 -0.035766 0.039717
4.02429 15.23185 5.52785 -0.002670 0.008454 0.014807
7.52481 15.01376 5.79601 0.003038 -0.023768 0.002444
1.73502 15.16220 2.49395 0.031277 -0.061353 0.032850
0.07937 15.30007 0.15901 -0.001693 -0.028879 -0.000416
5.83025 15.01348 2.28630 0.009213 0.003963 -0.033240
3.69718 15.02130 0.50811 -0.035051 0.090756 0.043870
5.79005 11.75900 9.82595 -0.001222 0.048489 -0.001454
-0.08593 4.58841 5.66905 0.004069 0.144489 0.049223
2.05590 4.58045 2.55019 -0.193032 0.014068 0.445322
1.76631 4.46173 8.20615 0.039081 0.154441 -0.026317
3.90290 4.76870 5.80009 -0.121310 0.016018 0.125857
5.86007 4.46920 2.71335 -0.234874 -0.090573 0.073765
3.70024 4.59831 0.25822 -0.016988 0.237053 0.030024
6.24169 4.55661 8.19607 0.047080 0.099921 0.110365
2.40507 17.48881 6.21382 0.035244 0.002394 -0.062869
3.96934 21.25277 5.06928 -0.002307 0.002663 0.001279
2.88527 21.30703 4.90481 0.010570 0.003123 0.004612
1.54774 17.19332 5.58143 0.016849 0.007329 0.020020
4.41500 22.23758 4.88035 -0.006863 -0.005396 0.003454
2.43563 18.58986 6.24786 -0.002048 -0.016338 -0.007715
4.40730 20.51549 4.38501 -0.006141 0.014917 0.008508
4.17362 20.95438 6.10558 -0.001911 0.007803 -0.010339
0.51909 15.05631 6.52718 -0.012466 -0.003985 -0.014321
2.33781 15.25904 1.71336 -0.022632 -0.001354 0.020058
7.24812 15.34157 1.00859 0.000816 0.000377 0.000797
5.61015 15.86775 2.72081 0.000928 0.010362 0.017213
4.50224 15.05625 1.08949 0.033452 -0.004238 0.020782
5.73652 11.80270 10.82465 0.003424 0.011515 -0.021878
7.53325 3.74337 5.18277 -0.047144 0.149369 -0.015543
2.61000 4.59935 1.73799 0.162974 -0.011079 -0.291562
1.02069 3.96625 8.58636 -0.202287 -0.164181 -0.150175
3.10902 4.49525 6.31554 0.170546 0.181430 -0.159533
5.10130 3.86840 2.85608 0.149295 0.249222 -0.150571
4.09703 3.77451 10.76617 0.027348 0.053767 -0.060572
6.66806 4.62851 7.29668 -0.073050 -0.145529 0.058497
3.64854 17.30930 9.17075 0.022215 0.001820 0.021756
4.02311 17.45212 3.42350 0.001640 0.003099 -0.012803
0.42776 17.75660 8.70696 -0.022689 0.021395 0.012798
5.61322 17.71322 6.24970 0.023148 0.005371 0.004388
-----------------------------------------------------------------------------------
total drift: 0.047140 0.076829 -0.008723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8068732263 eV
energy without entropy= -425.8287491767 energy(sigma->0) = -425.81416521
d Force = 0.5844429E-02[ 0.173E-02, 0.995E-02] d Energy = 0.6059953E-02-0.216E-03
d Force =-0.5972060E+01[-0.586E+01,-0.608E+01] d Ewald =-0.5971669E+01-0.391E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2104093E-02 (-0.4368457E+00)
number of electron 304.9999889 magnetization
augmentation part -2.5704173 magnetization
free energy = -0.425808968827E+03 energy without entropy= -0.425831741879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1158211E-01 (-0.1247894E-01)
number of electron 304.9999890 magnetization
augmentation part -2.5706116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
0.8411
free energy = -0.425820550932E+03 energy without entropy= -0.425842975704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3080322E-03 (-0.1913346E-03)
number of electron 304.9999890 magnetization
augmentation part -2.5694127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
1.1180 1.6524
free energy = -0.425820242900E+03 energy without entropy= -0.425842816920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4061362E-04 (-0.1408574E-03)
number of electron 304.9999890 magnetization
augmentation part -2.5700255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.1287 0.9615 0.8660
free energy = -0.425820202287E+03 energy without entropy= -0.425842620495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6652514E-04 (-0.5398160E-04)
number of electron 304.9999890 magnetization
augmentation part -2.5699563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
2.3059 0.8625 0.9815 0.9815
free energy = -0.425820268812E+03 energy without entropy= -0.425842835666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5661372E-05 (-0.1564489E-04)
number of electron 304.9999890 magnetization
augmentation part -2.5695784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.4140 1.0810 1.0810 0.7407 0.7407
free energy = -0.425820274473E+03 energy without entropy= -0.425842782918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.9118769E-05 (-0.2531788E-05)
number of electron 304.9999890 magnetization
augmentation part -2.5695784 magnetization
free energy = -0.425820283592E+03 energy without entropy= -0.425842850527E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6149 2 -88.7811 3 -88.3822 4 -88.7096 5 -88.9896
6 -88.9520 7 -88.3329 8 -88.4664 9 -88.5693 10 -88.4742
11 -88.4843 12 -88.7746 13 -88.7297 14 -89.1647 15 -89.2706
16 -88.5970 17 -88.6587 18 -88.5182 19 -88.6322 20 -88.6279
21 -89.0891 22 -88.6614 23 -89.0661 24 -89.6049 25 -89.0188
26 -88.5104 27 -88.5288 28 -88.5825 29 -88.6085 30 -88.5460
31 -88.9771 32 -88.5108 33 -88.7747 34 -89.0981 35 -89.3180
36 -88.5653 37 -88.5522 38 -88.6401 39 -90.4423 40 -90.4503
41 -76.4293 42 -76.2174 43 -75.6040 44 -75.3546 45 -75.4423
46 -76.5237 47 -75.8956 48 -76.3522 49 -76.2547 50 -75.6588
51 -76.3425 52 -76.3953 53 -75.9180 54 -76.2471 55 -76.0627
56 -54.0105 57 -53.1472 58 -36.7033 59 -37.8067 60 -36.6963
61 -37.8490 62 -36.6372 63 -36.6809 64 -39.5643 65 -38.9773
66 -39.2529 67 -40.3558 68 -39.5193 69 -40.2485 70 -40.3869
71 -39.3244 72 -40.4553 73 -40.2024 74 -40.1451 75 -40.4340
76 -39.4889 77 -95.9411 78 -96.1817 79 -95.8494 80 -95.8818
E-fermi : 0.7702 XC(G=0): -5.7031 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8965 2.00000
2 -20.8078 2.00000
3 -20.6823 2.00000
4 -20.5399 2.00000
5 -20.4895 2.00000
6 -20.4623 2.00000
7 -20.4345 2.00000
8 -20.2422 2.00000
9 -20.1677 2.00000
10 -20.1646 2.00000
11 -20.1266 2.00000
12 -19.8646 2.00000
13 -19.8313 2.00000
14 -19.7691 2.00000
15 -19.5498 2.00000
16 -16.3292 2.00000
17 -16.1622 2.00000
18 -15.6467 2.00000
19 -15.5560 2.00000
20 -13.0251 2.00000
21 -12.0742 2.00000
22 -11.0158 2.00000
23 -10.6013 2.00000
24 -10.5265 2.00000
25 -10.2386 2.00000
26 -10.0551 2.00000
27 -9.8601 2.00000
28 -9.7042 2.00000
29 -9.6606 2.00000
30 -9.4253 2.00000
31 -9.3510 2.00000
32 -9.2644 2.00000
33 -9.1880 2.00000
34 -9.0603 2.00000
35 -9.0354 2.00000
36 -9.0223 2.00000
37 -8.8897 2.00000
38 -8.8297 2.00000
39 -8.7816 2.00000
40 -8.5504 2.00000
41 -8.4343 2.00000
42 -8.3501 2.00000
43 -8.3053 2.00000
44 -8.2785 2.00000
45 -8.1240 2.00000
46 -7.9855 2.00000
47 -7.6445 2.00000
48 -7.6220 2.00000
49 -7.5197 2.00000
50 -7.3712 2.00000
51 -7.2572 2.00000
52 -7.1649 2.00000
53 -7.1337 2.00000
54 -6.8823 2.00000
55 -6.6664 2.00000
56 -6.5701 2.00000
57 -6.4986 2.00000
58 -6.4359 2.00000
59 -6.4015 2.00000
60 -6.3451 2.00000
61 -6.2112 2.00000
62 -6.0888 2.00000
63 -5.9838 2.00000
64 -5.9412 2.00000
65 -5.8208 2.00000
66 -5.7871 2.00000
67 -5.7223 2.00000
68 -5.6162 2.00000
69 -5.5129 2.00000
70 -5.4720 2.00000
71 -5.3941 2.00000
72 -5.2632 2.00000
73 -5.1553 2.00000
74 -5.1092 2.00000
75 -5.0745 2.00000
76 -5.0019 2.00000
77 -4.8612 2.00000
78 -4.7073 2.00000
79 -4.6145 2.00000
80 -4.5803 2.00000
81 -4.5537 2.00000
82 -4.5019 2.00000
83 -4.4982 2.00000
84 -4.4699 2.00000
85 -4.4501 2.00000
86 -4.3909 2.00000
87 -4.3443 2.00000
88 -4.2542 2.00000
89 -4.2008 2.00000
90 -4.1188 2.00000
91 -4.0946 2.00000
92 -4.0751 2.00000
93 -3.9806 2.00000
94 -3.9206 2.00000
95 -3.8858 2.00000
96 -3.8503 2.00000
97 -3.7696 2.00000
98 -3.7211 2.00000
99 -3.6728 2.00000
100 -3.6065 2.00000
101 -3.5566 2.00000
102 -3.4936 2.00000
103 -3.4685 2.00000
104 -3.4085 2.00000
105 -3.3771 2.00000
106 -3.3607 2.00000
107 -3.3008 2.00000
108 -3.2818 2.00000
109 -3.2184 2.00000
110 -3.1460 2.00000
111 -3.0829 2.00000
112 -2.9965 2.00000
113 -2.9282 2.00000
114 -2.8747 2.00000
115 -2.8215 2.00000
116 -2.8046 2.00000
117 -2.7319 2.00000
118 -2.6988 2.00000
119 -2.6222 2.00000
120 -2.5933 2.00000
121 -2.5795 2.00000
122 -2.5658 2.00000
123 -2.5295 2.00000
124 -2.5178 2.00000
125 -2.3524 2.00000
126 -2.2246 2.00000
127 -2.1821 2.00000
128 -2.0633 2.00000
129 -1.8190 2.00000
130 -1.7337 2.00000
131 -1.6472 2.00000
132 -1.5865 2.00000
133 -1.5327 2.00000
134 -1.3669 2.00000
135 -1.3527 2.00000
136 -1.2318 2.00000
137 -1.1979 2.00000
138 -1.1302 2.00000
139 -1.0305 2.00000
140 -0.9917 2.00000
141 -0.9310 2.00000
142 -0.8658 2.00000
143 -0.8042 2.00000
144 -0.7436 2.00000
145 -0.6269 2.00000
146 -0.5791 2.00000
147 -0.4563 2.00000
148 -0.2659 2.00000
149 -0.1962 2.00000
150 -0.0040 2.00000
151 0.3600 2.01349
152 0.5788 2.04016
153 0.8853 0.18263
154 1.0373 -0.06770
155 1.2592 -0.00295
156 1.5558 -0.00000
157 1.7833 -0.00000
158 1.8695 -0.00000
159 1.9317 -0.00000
160 2.0233 -0.00000
161 2.0710 -0.00000
162 2.1460 -0.00000
163 2.2089 -0.00000
164 2.2657 -0.00000
165 2.3779 -0.00000
166 2.4336 -0.00000
167 2.5677 -0.00000
168 2.6780 -0.00000
169 2.7381 -0.00000
170 2.8262 -0.00000
171 2.8785 -0.00000
172 2.9778 -0.00000
173 3.1096 -0.00000
174 3.2428 -0.00000
175 3.3031 -0.00000
176 3.3970 -0.00000
177 3.4964 -0.00000
178 3.5573 -0.00000
179 3.6168 -0.00000
180 3.7020 -0.00000
181 3.7371 -0.00000
182 3.7931 -0.00000
183 3.8059 -0.00000
184 3.8630 -0.00000
185 3.9475 -0.00000
186 4.0070 -0.00000
187 4.0726 -0.00000
188 4.1528 -0.00000
189 4.1860 -0.00000
190 4.2120 -0.00000
191 4.2736 -0.00000
192 4.2954 -0.00000
193 4.4118 -0.00000
194 4.4514 -0.00000
195 4.5545 -0.00000
196 4.6226 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.8959 2.00000
2 -20.8031 2.00000
3 -20.6711 2.00000
4 -20.5549 2.00000
5 -20.4904 2.00000
6 -20.4579 2.00000
7 -20.4325 2.00000
8 -20.2459 2.00000
9 -20.1769 2.00000
10 -20.1678 2.00000
11 -20.1244 2.00000
12 -19.8633 2.00000
13 -19.8319 2.00000
14 -19.7575 2.00000
15 -19.5517 2.00000
16 -16.3125 2.00000
17 -16.1691 2.00000
18 -15.6844 2.00000
19 -15.5311 2.00000
20 -13.0256 2.00000
21 -12.0740 2.00000
22 -10.5924 2.00000
23 -10.5806 2.00000
24 -10.4454 2.00000
25 -10.1886 2.00000
26 -10.1487 2.00000
27 -9.9708 2.00000
28 -9.8710 2.00000
29 -9.6933 2.00000
30 -9.6204 2.00000
31 -9.4421 2.00000
32 -9.3758 2.00000
33 -9.2735 2.00000
34 -9.1801 2.00000
35 -9.1354 2.00000
36 -9.0698 2.00000
37 -8.9554 2.00000
38 -8.8798 2.00000
39 -8.8164 2.00000
40 -8.7153 2.00000
41 -8.5232 2.00000
42 -8.4593 2.00000
43 -8.3289 2.00000
44 -8.2354 2.00000
45 -8.0376 2.00000
46 -7.9404 2.00000
47 -7.7862 2.00000
48 -7.5391 2.00000
49 -7.3790 2.00000
50 -7.3044 2.00000
51 -7.2835 2.00000
52 -7.2072 2.00000
53 -7.0074 2.00000
54 -6.9008 2.00000
55 -6.7102 2.00000
56 -6.6132 2.00000
57 -6.4513 2.00000
58 -6.3279 2.00000
59 -6.2807 2.00000
60 -6.0666 2.00000
61 -5.9803 2.00000
62 -5.9438 2.00000
63 -5.8579 2.00000
64 -5.7121 2.00000
65 -5.6295 2.00000
66 -5.5362 2.00000
67 -5.5110 2.00000
68 -5.4624 2.00000
69 -5.3301 2.00000
70 -5.3156 2.00000
71 -5.1847 2.00000
72 -5.1467 2.00000
73 -5.0502 2.00000
74 -4.9500 2.00000
75 -4.8336 2.00000
76 -4.7958 2.00000
77 -4.7228 2.00000
78 -4.6641 2.00000
79 -4.5713 2.00000
80 -4.5268 2.00000
81 -4.5205 2.00000
82 -4.5053 2.00000
83 -4.4920 2.00000
84 -4.4698 2.00000
85 -4.4650 2.00000
86 -4.2893 2.00000
87 -4.2662 2.00000
88 -4.2509 2.00000
89 -4.2096 2.00000
90 -4.1969 2.00000
91 -4.1256 2.00000
92 -4.0992 2.00000
93 -3.9900 2.00000
94 -3.9625 2.00000
95 -3.9193 2.00000
96 -3.8971 2.00000
97 -3.8240 2.00000
98 -3.7966 2.00000
99 -3.7555 2.00000
100 -3.6567 2.00000
101 -3.6273 2.00000
102 -3.6029 2.00000
103 -3.5015 2.00000
104 -3.4676 2.00000
105 -3.4291 2.00000
106 -3.3551 2.00000
107 -3.3324 2.00000
108 -3.2721 2.00000
109 -3.2386 2.00000
110 -3.1634 2.00000
111 -3.1335 2.00000
112 -3.0522 2.00000
113 -3.0198 2.00000
114 -2.9849 2.00000
115 -2.9278 2.00000
116 -2.8731 2.00000
117 -2.7956 2.00000
118 -2.7776 2.00000
119 -2.7595 2.00000
120 -2.5815 2.00000
121 -2.5507 2.00000
122 -2.5145 2.00000
123 -2.4441 2.00000
124 -2.3914 2.00000
125 -2.3560 2.00000
126 -2.3334 2.00000
127 -2.2748 2.00000
128 -2.2019 2.00000
129 -2.1620 2.00000
130 -2.0807 2.00000
131 -2.0363 2.00000
132 -1.9618 2.00000
133 -1.7987 2.00000
134 -1.7821 2.00000
135 -1.7090 2.00000
136 -1.5883 2.00000
137 -1.4810 2.00000
138 -1.4275 2.00000
139 -1.2827 2.00000
140 -1.1409 2.00000
141 -1.1325 2.00000
142 -1.0412 2.00000
143 -0.9670 2.00000
144 -0.8958 2.00000
145 -0.8654 2.00000
146 -0.7921 2.00000
147 -0.7092 2.00000
148 -0.6135 2.00000
149 -0.5523 2.00000
150 -0.3844 2.00000
151 -0.1777 2.00000
152 0.1366 2.00007
153 0.6019 2.00001
154 1.0036 -0.06980
155 1.4161 -0.00005
156 1.6463 -0.00000
157 1.7078 -0.00000
158 1.8231 -0.00000
159 2.1857 -0.00000
160 2.2633 -0.00000
161 2.4036 -0.00000
162 2.6410 -0.00000
163 2.7643 -0.00000
164 2.7909 -0.00000
165 2.9702 -0.00000
166 3.0076 -0.00000
167 3.1428 -0.00000
168 3.1954 -0.00000
169 3.2600 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 129.36049 129.36049 129.36049
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Hartree 29289.91884-25923.69805 29263.10726 46.74777 52.40592 -74.60201
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Total 12.6063003 -14.3571038 4.0324229 0.2522817 -0.7466212 2.7571372
in kB 9.6029400 -10.9366271 3.0717272 0.1921774 -0.5687440 2.1002691
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-.214E+01 0.208E+03 -.598E+02 0.456E+00 -.205E+03 0.587E+02 0.266E+01 -.211E+01 0.545E+00 0.754E-04 -.198E-02 0.506E-03
0.275E+02 0.172E+03 0.166E+02 -.263E+02 -.172E+03 -.156E+02 -.146E+01 -.126E+00 -.103E+01 -.125E-03 -.218E-02 0.565E-03
0.262E+02 0.130E+03 0.191E+01 -.258E+02 -.130E+03 -.272E+01 -.749E+00 -.912E-01 0.119E+01 0.212E-03 -.141E-02 -.341E-03
0.298E+01 0.158E+03 0.409E+02 -.279E+01 -.160E+03 -.415E+02 -.287E+00 0.232E+01 -.832E-01 0.535E-05 -.939E-03 0.443E-03
0.336E+01 -.407E+03 -.361E+02 -.257E+01 0.407E+03 0.309E+02 -.801E+00 -.123E+00 0.520E+01 -.118E-03 0.162E-03 -.854E-03
-.114E+02 -.400E+03 0.224E+02 0.661E+01 0.399E+03 -.190E+02 0.476E+01 0.127E+01 -.333E+01 -.487E-03 0.511E-03 -.287E-03
0.969E+01 -.296E+03 0.139E+01 -.124E+02 0.288E+03 -.172E+02 0.274E+01 0.769E+01 0.158E+02 -.169E-02 -.175E-02 0.325E-03
-.350E+02 -.287E+03 -.505E+02 0.387E+02 0.279E+03 0.673E+02 -.377E+01 0.806E+01 -.167E+02 -.476E-04 -.179E-02 -.419E-03
0.662E+02 -.386E+03 0.780E+01 -.943E+02 0.408E+03 -.164E+02 0.281E+02 -.226E+02 0.858E+01 0.472E-03 0.612E-03 0.201E-03
0.655E+02 -.469E+03 -.117E+02 -.911E+02 0.492E+03 0.223E+02 0.256E+02 -.225E+02 -.105E+02 0.404E-03 -.676E-04 0.199E-02
-.274E+00 -.511E+03 0.166E+02 0.203E+02 0.537E+03 -.328E+02 -.201E+02 -.265E+02 0.162E+02 0.251E-02 0.956E-03 -.347E-03
-.469E+02 -.402E+03 0.359E+02 0.562E+02 0.391E+03 -.653E+02 -.932E+01 0.110E+02 0.294E+02 -.108E-02 -.614E-03 0.233E-02
0.194E+02 -.444E+03 0.227E+02 -.457E+02 0.465E+03 -.260E+02 0.263E+02 -.217E+02 0.327E+01 -.111E-02 0.204E-02 0.180E-02
-.477E+01 0.274E+02 0.423E+02 0.739E+01 -.454E+02 -.623E+02 -.261E+01 0.180E+02 0.200E+02 -.800E-03 0.185E-02 0.128E-02
-.153E+02 0.564E+03 -.302E+02 0.181E+02 -.553E+03 0.628E+02 -.285E+01 -.106E+02 -.326E+02 0.975E-02 0.578E-02 0.407E-02
0.617E+02 0.617E+03 0.218E+02 -.804E+02 -.643E+03 -.834E+01 0.187E+02 0.264E+02 -.133E+02 -.112E-02 0.993E-02 0.211E-01
-.315E+02 0.591E+03 -.299E+01 0.577E+02 -.599E+03 -.212E+02 -.262E+02 0.767E+01 0.242E+02 0.980E-02 0.175E-01 0.334E-02
-.307E+02 0.561E+03 -.303E+02 0.637E+02 -.573E+03 0.313E+02 -.330E+02 0.128E+02 -.101E+01 -.634E-02 0.250E-01 0.260E-01
-.663E+02 0.595E+03 0.859E+02 0.996E+02 -.598E+03 -.103E+03 -.334E+02 0.292E+01 0.171E+02 0.136E-02 -.667E-02 0.857E-02
0.413E+01 0.567E+03 -.158E+02 -.205E+02 -.556E+03 0.426E+02 0.163E+02 -.105E+02 -.268E+02 0.164E-01 0.507E-02 -.341E-02
0.150E+02 0.608E+03 -.794E+02 -.212E+02 -.636E+03 0.981E+02 0.624E+01 0.288E+02 -.188E+02 0.158E-01 0.765E-02 0.150E-01
0.377E+02 -.418E+03 0.290E+02 -.366E+02 0.417E+03 -.282E+02 -.107E+01 0.107E+01 -.862E+00 -.246E-03 -.359E-03 -.109E-02
-.416E+00 -.261E+03 0.137E+02 0.562E+00 0.260E+03 -.138E+02 -.146E+00 0.160E+00 0.888E-01 -.289E-03 -.104E-02 0.128E-03
0.524E+02 -.654E+02 0.118E+02 -.578E+02 0.657E+02 -.127E+02 0.541E+01 -.278E+00 0.833E+00 0.112E-03 -.442E-03 0.188E-04
0.459E+02 -.914E+02 0.397E+02 -.501E+02 0.900E+02 -.428E+02 0.421E+01 0.138E+01 0.310E+01 0.819E-04 -.225E-04 -.231E-04
-.215E+02 -.863E+02 0.113E+02 0.237E+02 0.912E+02 -.123E+02 -.223E+01 -.492E+01 0.947E+00 -.104E-03 -.664E-03 0.270E-04
0.896E+01 -.152E+03 0.253E+01 -.886E+01 0.157E+03 -.240E+01 -.109E+00 -.543E+01 -.133E+00 -.533E-04 -.219E-03 -.159E-03
-.221E+02 -.480E+02 0.392E+02 0.243E+02 0.443E+02 -.426E+02 -.221E+01 0.371E+01 0.344E+01 -.415E-04 -.343E-03 -.267E-04
-.104E+02 -.603E+02 -.487E+02 0.114E+02 0.588E+02 0.539E+02 -.105E+01 0.149E+01 -.518E+01 -.661E-04 -.320E-03 -.737E-04
-.301E+02 -.583E+02 -.461E+02 0.352E+02 0.588E+02 0.520E+02 -.511E+01 -.516E+00 -.589E+01 -.912E-04 0.644E-04 -.234E-03
-.300E+02 -.861E+02 0.500E+02 0.346E+02 0.870E+02 -.561E+02 -.453E+01 -.958E+00 0.611E+01 0.138E-03 0.156E-04 0.779E-04
0.309E+02 -.890E+02 -.558E+02 -.347E+02 0.896E+02 0.627E+02 0.386E+01 -.541E+00 -.687E+01 0.223E-03 0.214E-04 -.208E-03
0.272E+01 -.152E+03 -.249E+02 -.445E+01 0.159E+03 0.282E+02 0.174E+01 -.698E+01 -.332E+01 -.878E-04 -.103E-03 0.127E-03
-.503E+02 -.751E+02 -.282E+02 0.564E+02 0.755E+02 0.327E+02 -.603E+01 -.447E+00 -.446E+01 -.125E-03 0.468E-04 0.133E-03
0.343E+01 -.276E+00 -.703E+02 -.379E+01 0.503E+00 0.770E+02 0.360E+00 -.213E+00 -.672E+01 -.813E-06 -.125E-03 -.108E-02
0.233E+01 0.175E+03 0.387E+02 -.282E+01 -.182E+03 -.426E+02 0.447E+00 0.713E+01 0.390E+01 -.903E-04 -.857E-04 -.425E-03
-.257E+02 0.951E+02 0.553E+02 0.299E+02 -.952E+02 -.618E+02 -.426E+01 0.111E+00 0.639E+01 0.262E-02 0.747E-03 -.244E-02
0.577E+02 0.143E+03 -.393E+02 -.643E+02 -.148E+03 0.421E+02 0.639E+01 0.432E+01 -.297E+01 -.187E-02 0.354E-03 0.138E-02
0.552E+02 0.116E+03 -.388E+02 -.614E+02 -.118E+03 0.431E+02 0.629E+01 0.232E+01 -.442E+01 0.258E-02 0.261E-02 -.315E-03
0.561E+02 0.154E+03 -.365E+01 -.623E+02 -.158E+03 0.438E+01 0.630E+01 0.510E+01 -.856E+00 0.169E-03 0.857E-03 -.673E-03
-.358E+02 0.171E+03 0.262E+02 0.391E+02 -.178E+03 -.288E+02 -.334E+01 0.699E+01 0.258E+01 0.479E-03 0.175E-02 0.391E-03
-.203E+02 0.885E+02 0.492E+02 0.232E+02 -.884E+02 -.558E+02 -.306E+01 -.281E+00 0.673E+01 -.202E-03 0.688E-03 0.149E-02
-.118E+03 -.723E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.217E+01 -.649E+00 -.185E+01 0.543E-03 0.182E-03 -.634E-03
-.541E+00 -.755E+03 0.172E+03 0.137E+00 0.756E+03 -.175E+03 0.407E+00 -.122E+01 0.266E+01 0.289E-04 -.118E-02 -.112E-03
0.122E+03 -.765E+03 -.114E+03 -.125E+03 0.766E+03 0.115E+03 0.235E+01 -.117E+01 -.119E+01 -.533E-04 0.144E-02 -.193E-02
-.128E+03 -.726E+03 -.417E+02 0.131E+03 0.727E+03 0.431E+02 -.242E+01 -.110E+01 -.134E+01 0.235E-02 -.105E-02 -.846E-04
-----------------------------------------------------------------------------------------------
0.130E+01 -.250E+02 -.111E+02 -.227E-12 -.102E-11 0.924E-13 -.130E+01 0.251E+02 0.110E+02 0.519E-01 0.435E-01 0.783E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11245 11.78475 0.68955 -0.017554 0.010055 0.001006
0.02218 13.69535 4.77519 0.075521 0.045830 -0.012875
1.90869 11.77502 2.17488 0.034839 -0.025512 -0.024814
1.91889 13.79012 3.41482 -0.107940 0.065050 -0.006984
0.00000 6.00516 4.68704 -0.130111 -0.392506 0.970952
1.91578 6.00516 3.44091 0.001218 -0.196375 -0.916516
0.00000 7.85188 0.68394 0.094228 -0.435679 -0.727399
1.91578 7.85188 2.02538 -0.265857 0.507046 -0.047286
0.00000 9.78944 4.73287 0.144106 -0.289116 0.050308
1.91578 9.78944 3.39507 0.125987 -0.291264 0.008045
0.04108 11.72638 6.04592 -0.045917 -0.020088 0.028896
0.01813 13.84701 10.20030 0.023267 0.067549 0.024545
1.92652 11.78932 7.47779 0.020572 -0.024607 -0.012581
1.87646 13.79702 8.80831 -0.008858 0.044546 -0.005294
1.91578 6.00516 8.85954 -0.493024 0.654081 0.055141
0.00000 7.85188 6.10257 0.045699 0.292327 -0.204912
1.91578 7.85188 7.44401 0.182411 0.096863 -0.273535
0.00000 9.78944 10.15150 0.433214 -0.310547 0.705451
1.91578 9.78944 8.81370 0.017248 0.037916 -0.308082
3.73099 11.71751 0.73184 -0.013352 -0.007604 0.015833
3.87907 13.77205 4.68184 0.089756 -0.059920 -0.044449
5.77990 11.72439 2.05906 0.022319 -0.008287 -0.018946
5.81430 13.66242 3.36597 -0.077292 -0.013692 0.064663
3.83155 6.00516 4.68704 -0.137900 0.478370 1.205842
5.74733 6.00516 3.44091 0.269614 -0.545927 -0.591437
3.83155 7.85188 0.68394 0.008633 0.328708 -0.113643
5.74733 7.85188 2.02538 0.101429 0.325521 -0.234547
3.83155 9.78944 4.73287 -0.166163 -0.485544 0.248083
5.74733 9.78944 3.39507 -0.138148 -0.071151 0.008376
3.78778 11.78151 6.00635 -0.036965 0.024233 -0.011000
3.71413 13.74659 10.25503 0.035756 -0.085760 -0.075854
5.72183 11.67582 7.26674 0.047698 -0.004230 -0.007301
5.70423 13.30146 9.04048 -0.009822 -0.013870 0.021901
3.83155 6.00516 10.10567 -0.106152 -0.745386 1.103899
5.74733 6.00516 8.85954 0.982001 0.387742 -0.564350
5.74733 7.85188 7.44401 -0.210612 -0.158559 -0.016131
3.83155 9.78944 10.15150 -0.382639 -0.269223 0.383002
5.74733 9.78944 8.81370 -0.093929 0.394379 -0.715614
2.08945 16.84906 7.93068 -0.010440 -0.048571 -0.006754
3.96053 16.85186 5.41992 -0.048371 0.041066 0.048539
1.85772 15.21575 7.84301 0.003581 -0.014402 0.028261
4.02451 15.23096 5.52805 -0.002634 0.031350 0.028754
7.52495 15.01380 5.79614 0.006134 -0.022128 0.009175
1.73495 15.16230 2.49434 0.030396 -0.052095 0.027210
0.08031 15.30018 0.15893 -0.018078 -0.058847 0.009562
5.82994 15.01333 2.28703 0.009057 0.019375 -0.038565
3.69661 15.02219 0.50862 -0.028943 0.065782 0.027884
5.78974 11.76048 9.82691 -0.000585 0.016540 -0.001855
-0.07874 4.58802 5.67023 -0.021583 0.119958 0.033957
2.05547 4.58054 2.55832 -0.004196 -0.070761 0.124474
1.76983 4.46436 8.20611 0.018695 0.084387 -0.031791
3.89946 4.77796 5.81034 -0.006279 0.061483 0.056070
5.86358 4.46446 2.72122 -0.130027 0.015614 0.055738
3.70672 4.59956 0.25630 0.034679 0.039137 0.030927
6.25289 4.56027 8.20121 0.089845 0.048572 -0.022160
2.40526 17.48838 6.21321 0.032632 0.002186 -0.055240
3.96910 21.25376 5.06956 -0.001412 0.004235 0.000853
2.88515 21.30782 4.90542 0.004857 0.003160 0.003472
1.54798 17.19292 5.58115 0.011050 0.005650 0.014570
4.41442 22.23860 4.88076 -0.004996 -0.001676 0.002435
2.43605 18.58940 6.24700 -0.001739 -0.016121 -0.006868
4.40701 20.51683 4.38516 -0.003806 0.010712 0.004947
4.17364 20.95533 6.10563 -0.000754 0.005890 -0.005410
0.51932 15.05636 6.52735 -0.016435 -0.004202 -0.016261
2.33794 15.25932 1.71387 -0.022694 -0.001010 0.017747
7.24860 15.34152 1.00908 0.016553 -0.002846 -0.027312
5.60956 15.86794 2.72120 0.002967 0.002004 0.014217
4.50208 15.05690 1.08971 0.026929 -0.005806 0.015420
5.73706 11.80426 10.82541 0.002850 0.011744 -0.013869
7.52970 3.74378 5.18215 -0.043577 0.176318 -0.001476
2.61422 4.59615 1.74110 -0.004024 -0.015724 -0.059312
1.01237 3.97229 8.56822 -0.189401 -0.146045 -0.166406
3.11105 4.51519 6.33476 0.064660 0.138381 -0.110754
5.09564 3.87429 2.83674 0.045630 0.169129 -0.126545
4.11129 3.77466 10.76572 -0.049002 0.204268 -0.005121
6.66714 4.62788 7.29248 -0.106079 -0.139555 0.165313
3.64862 17.30924 9.17060 0.013836 -0.001255 0.013795
4.02325 17.45141 3.42326 0.001710 0.001017 -0.006511
0.42789 17.75736 8.70645 -0.019771 0.019684 0.009847
5.61399 17.71260 6.24971 0.005481 -0.001965 -0.003350
-----------------------------------------------------------------------------------
total drift: 0.048070 0.085892 -0.011438
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8202835920 eV
energy without entropy= -425.8428505268 energy(sigma->0) = -425.82780590
d Force = 0.1336335E-01[ 0.101E-01, 0.166E-01] d Energy = 0.1341037E-01-0.470E-04
d Force =-0.1028831E+02[-0.102E+02,-0.104E+02] d Ewald =-0.1028847E+02 0.166E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013410 1 .order -0.013363 -0.016625 -0.010101
(g-gl).g = 0.450E-01 g.g = 0.516E-01 gl.gl = 0.389E-01
g(Force) = 0.516E-01 g(Stress)= 0.000E+00 ortho = 0.408E-02
gamma = 1.15527
trial = 0.29532
opt step = 0.70953 (harmonic = 0.75255) maximal distance =0.04790893
next E = -425.827497 (d E = -0.02062)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1419550E-01 (-0.8590756E+00)
number of electron 304.9999911 magnetization
augmentation part -2.5711578 magnetization
free energy = -0.425806078976E+03 energy without entropy= -0.425829855733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2288345E-01 (-0.2464658E-01)
number of electron 304.9999911 magnetization
augmentation part -2.5719552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
0.8453
free energy = -0.425828962426E+03 energy without entropy= -0.425852192735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5637394E-03 (-0.3768333E-03)
number of electron 304.9999911 magnetization
augmentation part -2.5699907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
1.1150 1.6577
free energy = -0.425828398686E+03 energy without entropy= -0.425851873067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7842894E-04 (-0.2623688E-03)
number of electron 304.9999911 magnetization
augmentation part -2.5713094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.1605 0.9571 0.8668
free energy = -0.425828320258E+03 energy without entropy= -0.425851589626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1376804E-03 (-0.1050576E-03)
number of electron 304.9999911 magnetization
augmentation part -2.5712685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.3029 0.8520 0.9363 0.9363
free energy = -0.425828457938E+03 energy without entropy= -0.425851927976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7328505E-05 (-0.2421826E-04)
number of electron 304.9999911 magnetization
augmentation part -2.5705354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4156 1.0793 1.0793 0.7339 0.7339
free energy = -0.425828465266E+03 energy without entropy= -0.425851860088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1857605E-04 (-0.5031741E-05)
number of electron 304.9999911 magnetization
augmentation part -2.5704737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.4688 1.2026 1.2026 0.9077 0.9077 0.6441
free energy = -0.425828483843E+03 energy without entropy= -0.425851951934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1574640E-04 (-0.7783111E-06)
number of electron 304.9999911 magnetization
augmentation part -2.5704735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.6178 1.4287 1.4287 0.9852 0.9852 0.9010 0.6447
free energy = -0.425828499589E+03 energy without entropy= -0.425851937327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 9) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2206500E-04 (-0.1634226E-05)
number of electron 304.9999911 magnetization
augmentation part -2.5704998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.6167 1.4248 1.4248 0.9097 0.9097 0.8454 0.8454 0.6449
free energy = -0.425828521654E+03 energy without entropy= -0.425851974178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 10) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5936101E-05 (-0.2701532E-06)
number of electron 304.9999911 magnetization
augmentation part -2.5704998 magnetization
free energy = -0.425828527590E+03 energy without entropy= -0.425851978776E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6134 2 -88.7783 3 -88.3810 4 -88.7064 5 -88.9914
6 -88.9464 7 -88.3301 8 -88.4653 9 -88.5696 10 -88.4744
11 -88.4830 12 -88.7713 13 -88.7269 14 -89.1623 15 -89.2683
16 -88.5964 17 -88.6550 18 -88.5161 19 -88.6297 20 -88.6272
21 -89.0864 22 -88.6599 23 -89.0625 24 -89.6078 25 -89.0272
26 -88.5116 27 -88.5319 28 -88.5838 29 -88.6093 30 -88.5442
31 -88.9752 32 -88.5088 33 -88.7707 34 -89.1008 35 -89.3222
36 -88.5622 37 -88.5518 38 -88.6377 39 -90.4469 40 -90.4556
41 -76.4352 42 -76.2257 43 -75.6042 44 -75.3539 45 -75.4301
46 -76.5229 47 -75.8863 48 -76.3520 49 -76.2593 50 -75.6826
51 -76.3519 52 -76.3935 53 -75.9231 54 -76.2758 55 -76.0837
56 -54.0160 57 -53.1451 58 -36.7042 59 -37.8149 60 -36.6965
61 -37.8552 62 -36.6382 63 -36.6814 64 -39.5638 65 -38.9734
66 -39.2313 67 -40.3515 68 -39.5094 69 -40.2523 70 -40.3724
71 -39.2609 72 -40.4377 73 -40.2293 74 -40.1759 75 -40.4016
76 -39.4637 77 -95.9375 78 -96.1835 79 -95.8494 80 -95.8780
E-fermi : 0.7718 XC(G=0): -5.7043 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8056 2.00000
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158 2.1757 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.041 26.569 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.569 37.078 0.000 -0.001 -0.003 0.000 -0.002 -0.005
0.000 0.000 4.269 0.000 -0.000 7.961 0.000 -0.000
-0.001 -0.001 0.000 4.271 0.000 0.000 7.963 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.023 -0.025 -0.005 -0.044 -0.642 0.001 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25305.33741-30616.39045 25753.81293 81.38264 168.23996 -216.80652
Hartree 29306.65050-25939.52896 29275.95401 45.45609 54.03647 -73.80138
E(xc) -1156.57909 -1154.22233 -1154.17954 0.23215 0.52905 -0.68650
Local -58782.73618 52516.69342-59106.86943 -109.17197 -194.90709 255.50138
n-local 1434.43556 1432.48266 1423.91868 -0.77346 2.15485 -2.45909
augment -205.21623 -211.65293 -208.87469 -0.59824 -1.32524 3.41005
Kinetic 3981.17990 3829.22548 3890.54722 -16.14426 -29.44382 37.77978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.4323542 -14.0326164 3.6696697 0.3829528 -0.7158250 2.9377212
in kB 9.4704353 -10.6894465 2.7953973 0.2917170 -0.5452849 2.2378303
external PRESSURE = 0.5254620 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11237 11.78368 0.69060 -0.013644 0.011943 0.002904
0.02243 13.69457 4.77678 0.066507 0.052881 -0.045943
1.90896 11.77587 2.17564 0.035471 -0.034012 -0.032035
1.91877 13.79063 3.41453 -0.105551 0.053722 0.022753
0.00000 6.00516 4.68704 -0.111394 -0.387052 0.979407
1.91578 6.00516 3.44091 -0.012318 -0.072433 -0.825556
0.00000 7.85188 0.68394 0.092849 -0.438857 -0.730513
1.91578 7.85188 2.02538 -0.265638 0.503165 -0.050315
0.00000 9.78944 4.73287 0.145028 -0.289733 0.050245
1.91578 9.78944 3.39507 0.127612 -0.289129 0.008470
0.04164 11.72625 6.04610 -0.049135 -0.026822 0.043239
0.01863 13.84450 10.20049 0.023084 0.131445 0.050816
1.92739 11.78933 7.47856 0.015935 -0.022412 -0.018136
1.87647 13.79760 8.80822 -0.007487 0.017934 0.007822
1.91578 6.00516 8.85954 -0.484422 0.725178 0.092180
0.00000 7.85188 6.10257 0.040759 0.293030 -0.203516
1.91578 7.85188 7.44401 0.183750 0.106584 -0.267469
0.00000 9.78944 10.15150 0.430411 -0.309084 0.707334
1.91578 9.78944 8.81370 0.015397 0.036119 -0.307384
3.73126 11.71786 0.73182 -0.018369 -0.014535 0.021981
3.87937 13.77233 4.68302 0.078733 -0.095462 -0.077466
5.77971 11.72498 2.06005 0.019913 -0.014989 -0.027722
5.81353 13.66250 3.36571 -0.062020 -0.016449 0.094891
3.83155 6.00516 4.68704 -0.151440 0.480788 1.231725
5.74733 6.00516 3.44091 0.268168 -0.597267 -0.583441
3.83155 7.85188 0.68394 0.008819 0.331475 -0.114778
5.74733 7.85188 2.02538 0.102623 0.326334 -0.237796
3.83155 9.78944 4.73287 -0.164884 -0.490268 0.246839
5.74733 9.78944 3.39507 -0.140380 -0.072458 0.011348
3.78835 11.78135 6.00668 -0.040311 0.023054 -0.008218
3.71418 13.74580 10.25489 0.028389 -0.036520 -0.047154
5.72186 11.67625 7.26780 0.054904 -0.009162 -0.018045
5.70403 13.30088 9.04117 -0.004624 0.019356 0.012695
3.83155 6.00516 10.10567 -0.085850 -0.689526 1.056712
5.74733 6.00516 8.85954 0.981776 0.467983 -0.545192
5.74733 7.85188 7.44401 -0.208799 -0.156560 -0.012533
3.83155 9.78944 10.15150 -0.380705 -0.265604 0.383705
5.74733 9.78944 8.81370 -0.092916 0.389034 -0.714577
2.08899 16.84884 7.92974 -0.001615 -0.045557 0.017615
3.95995 16.85048 5.41985 -0.010855 0.059882 0.046151
1.85660 15.21520 7.84376 0.006757 0.014795 0.011916
4.02481 15.22971 5.52832 -0.002326 0.061642 0.048716
7.52514 15.01387 5.79632 0.011348 -0.020431 0.018804
1.73485 15.16242 2.49489 0.029237 -0.039731 0.019692
0.08164 15.30034 0.15883 -0.041623 -0.102010 0.024270
5.82949 15.01311 2.28806 0.008729 0.040407 -0.044240
3.69581 15.02342 0.50934 -0.020198 0.030517 0.006087
5.78930 11.76256 9.82826 -0.000412 -0.027127 -0.000344
-0.06865 4.58747 5.67187 -0.057549 0.078997 0.011770
2.05486 4.58066 2.56973 0.242379 -0.196554 -0.306357
1.77476 4.46804 8.20605 -0.035670 -0.030616 -0.030961
3.89463 4.79095 5.82472 0.137636 0.121987 -0.040118
5.86851 4.45781 2.73226 -0.035256 0.117830 0.046110
3.71580 4.60132 0.25361 0.112951 -0.237175 0.033327
6.26859 4.56540 8.20843 0.149614 -0.022922 -0.218996
2.40553 17.48778 6.21235 0.028917 0.001545 -0.045115
3.96877 21.25514 5.06994 -0.000562 0.005892 0.002491
2.88499 21.30894 4.90628 -0.002828 0.003268 0.001967
1.54831 17.19237 5.58076 0.003118 0.003350 0.006835
4.41360 22.24003 4.88134 -0.002432 0.003338 0.001040
2.43664 18.58875 6.24579 -0.001173 -0.015728 -0.005782
4.40662 20.51870 4.38537 -0.000394 0.004883 -0.000196
4.17367 20.95667 6.10569 0.000893 0.003279 0.001351
0.51965 15.05644 6.52758 -0.022144 -0.004463 -0.019241
2.33812 15.25972 1.71459 -0.022605 -0.000497 0.014365
7.24927 15.34144 1.00978 0.038972 -0.007145 -0.067322
5.60873 15.86820 2.72174 0.005899 -0.009889 0.009828
4.50186 15.05781 1.09001 0.018035 -0.007943 0.007892
5.73783 11.80645 10.82648 0.002273 0.012023 -0.004160
7.52473 3.74436 5.18130 -0.036926 0.218176 0.021117
2.62013 4.59168 1.74547 -0.224316 -0.018407 0.244020
1.00070 3.98076 8.54278 -0.142911 -0.102911 -0.199758
3.11389 4.54316 6.36170 -0.068327 0.086384 -0.047578
5.08772 3.88255 2.80961 -0.047243 0.102971 -0.111629
4.13131 3.77486 10.76508 -0.158249 0.412171 0.069862
6.66584 4.62701 7.28658 -0.150683 -0.131375 0.325049
3.64872 17.30915 9.17040 0.002442 -0.005920 0.001647
4.02344 17.45041 3.42291 0.000839 -0.001260 0.000638
0.42808 17.75842 8.70575 -0.016005 0.016372 0.006130
5.61507 17.71172 6.24971 -0.017980 -0.013744 -0.014167
-----------------------------------------------------------------------------------
total drift: 0.040927 0.100093 -0.010717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8285275900 eV
energy without entropy= -425.8519787764 energy(sigma->0) = -425.83634465
d Force = 0.8180220E-02[ 0.219E-02, 0.142E-01] d Energy = 0.8243998E-02-0.638E-04
d Force =-0.1416590E+02[-0.140E+02,-0.143E+02] d Ewald =-0.1416607E+02 0.178E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2248735E-02 (-0.4726715E+00)
number of electron 304.9999914 magnetization
augmentation part -2.5680836 magnetization
free energy = -0.425830770389E+03 energy without entropy= -0.425855280544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1226806E-01 (-0.1304107E-01)
number of electron 304.9999914 magnetization
augmentation part -2.5658843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
0.8457
free energy = -0.425843038452E+03 energy without entropy= -0.425867282634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2133412E-03 (-0.1639511E-03)
number of electron 304.9999914 magnetization
augmentation part -2.5667188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
1.0657 1.8747
free energy = -0.425842825111E+03 energy without entropy= -0.425867169450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1214530E-04 (-0.1263593E-03)
number of electron 304.9999914 magnetization
augmentation part -2.5673068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.2304 0.9348 0.9348
free energy = -0.425842812966E+03 energy without entropy= -0.425866995161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7326557E-04 (-0.5544126E-04)
number of electron 304.9999914 magnetization
augmentation part -2.5672420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.3802 0.8828 0.9693 0.9693
free energy = -0.425842886231E+03 energy without entropy= -0.425867219563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4473171E-05 (-0.9477664E-05)
number of electron 304.9999914 magnetization
augmentation part -2.5672420 magnetization
free energy = -0.425842890704E+03 energy without entropy= -0.425867172427E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6143 2 -88.7804 3 -88.3822 4 -88.7081 5 -88.9943
6 -88.9511 7 -88.3303 8 -88.4685 9 -88.5717 10 -88.4770
11 -88.4847 12 -88.7716 13 -88.7281 14 -89.1634 15 -89.2699
16 -88.5982 17 -88.6545 18 -88.5167 19 -88.6302 20 -88.6296
21 -89.0880 22 -88.6614 23 -89.0640 24 -89.6130 25 -89.0331
26 -88.5158 27 -88.5353 28 -88.5864 29 -88.6115 30 -88.5464
31 -88.9759 32 -88.5105 33 -88.7707 34 -89.1070 35 -89.3312
36 -88.5626 37 -88.5541 38 -88.6386 39 -90.4516 40 -90.4529
41 -76.4440 42 -76.2220 43 -75.6076 44 -75.3604 45 -75.4352
46 -76.5184 47 -75.8758 48 -76.3520 49 -76.2607 50 -75.7004
51 -76.3593 52 -76.3960 53 -75.9308 54 -76.2764 55 -76.1002
56 -54.0177 57 -53.1421 58 -36.7032 59 -37.8208 60 -36.6953
61 -37.8598 62 -36.6376 63 -36.6805 64 -39.5743 65 -38.9791
66 -39.2438 67 -40.3471 68 -39.4941 69 -40.2574 70 -40.3763
71 -39.3049 72 -40.4058 73 -40.2261 74 -40.1842 75 -40.4583
76 -39.5219 77 -95.9354 78 -96.1793 79 -95.8499 80 -95.8750
E-fermi : 0.7714 XC(G=0): -5.7010 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9055 2.00000
2 -20.7990 2.00000
3 -20.6976 2.00000
4 -20.5502 2.00000
5 -20.4983 2.00000
6 -20.4891 2.00000
7 -20.4522 2.00000
8 -20.2493 2.00000
9 -20.1970 2.00000
10 -20.1491 2.00000
11 -20.1378 2.00000
12 -19.8731 2.00000
13 -19.8606 2.00000
14 -19.7603 2.00000
15 -19.5550 2.00000
16 -16.3227 2.00000
17 -16.1563 2.00000
18 -15.6388 2.00000
19 -15.5516 2.00000
20 -13.0386 2.00000
21 -12.0744 2.00000
22 -11.0183 2.00000
23 -10.6067 2.00000
24 -10.5310 2.00000
25 -10.2503 2.00000
26 -10.0594 2.00000
27 -9.8711 2.00000
28 -9.7072 2.00000
29 -9.6715 2.00000
30 -9.4281 2.00000
31 -9.3580 2.00000
32 -9.2745 2.00000
33 -9.1929 2.00000
34 -9.0599 2.00000
35 -9.0442 2.00000
36 -9.0380 2.00000
37 -8.8994 2.00000
38 -8.8578 2.00000
39 -8.7823 2.00000
40 -8.5559 2.00000
41 -8.4365 2.00000
42 -8.3508 2.00000
43 -8.3119 2.00000
44 -8.2781 2.00000
45 -8.1300 2.00000
46 -7.9874 2.00000
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48 -7.6306 2.00000
49 -7.5286 2.00000
50 -7.3767 2.00000
51 -7.2596 2.00000
52 -7.1671 2.00000
53 -7.1402 2.00000
54 -6.8909 2.00000
55 -6.6694 2.00000
56 -6.5789 2.00000
57 -6.5011 2.00000
58 -6.4410 2.00000
59 -6.4005 2.00000
60 -6.3483 2.00000
61 -6.2140 2.00000
62 -6.0877 2.00000
63 -5.9840 2.00000
64 -5.9418 2.00000
65 -5.8206 2.00000
66 -5.7905 2.00000
67 -5.7301 2.00000
68 -5.6202 2.00000
69 -5.5162 2.00000
70 -5.4735 2.00000
71 -5.3978 2.00000
72 -5.2663 2.00000
73 -5.1551 2.00000
74 -5.1103 2.00000
75 -5.0736 2.00000
76 -5.0033 2.00000
77 -4.8644 2.00000
78 -4.7124 2.00000
79 -4.6251 2.00000
80 -4.6026 2.00000
81 -4.5549 2.00000
82 -4.5103 2.00000
83 -4.4974 2.00000
84 -4.4690 2.00000
85 -4.4592 2.00000
86 -4.3929 2.00000
87 -4.3508 2.00000
88 -4.2699 2.00000
89 -4.2142 2.00000
90 -4.1200 2.00000
91 -4.0966 2.00000
92 -4.0811 2.00000
93 -3.9851 2.00000
94 -3.9324 2.00000
95 -3.8946 2.00000
96 -3.8536 2.00000
97 -3.7786 2.00000
98 -3.7340 2.00000
99 -3.6725 2.00000
100 -3.6081 2.00000
101 -3.5747 2.00000
102 -3.4992 2.00000
103 -3.4702 2.00000
104 -3.4280 2.00000
105 -3.3776 2.00000
106 -3.3612 2.00000
107 -3.3043 2.00000
108 -3.2936 2.00000
109 -3.2318 2.00000
110 -3.1621 2.00000
111 -3.1027 2.00000
112 -2.9986 2.00000
113 -2.9280 2.00000
114 -2.8717 2.00000
115 -2.8222 2.00000
116 -2.8056 2.00000
117 -2.7314 2.00000
118 -2.6986 2.00000
119 -2.6190 2.00000
120 -2.5953 2.00000
121 -2.5805 2.00000
122 -2.5666 2.00000
123 -2.5286 2.00000
124 -2.5158 2.00000
125 -2.3528 2.00000
126 -2.2292 2.00000
127 -2.1839 2.00000
128 -2.0645 2.00000
129 -1.8223 2.00000
130 -1.7311 2.00000
131 -1.6498 2.00000
132 -1.5873 2.00000
133 -1.5309 2.00000
134 -1.3673 2.00000
135 -1.3530 2.00000
136 -1.2302 2.00000
137 -1.1986 2.00000
138 -1.1375 2.00000
139 -1.0314 2.00000
140 -0.9929 2.00000
141 -0.9332 2.00000
142 -0.8678 2.00000
143 -0.8119 2.00000
144 -0.7462 2.00000
145 -0.6310 2.00000
146 -0.5796 2.00000
147 -0.4596 2.00000
148 -0.2674 2.00000
149 -0.1996 2.00000
150 -0.0004 2.00000
151 0.3616 2.01359
152 0.5788 2.04174
153 0.8890 0.17124
154 1.0346 -0.06867
155 1.2595 -0.00301
156 1.5566 -0.00000
157 1.7836 -0.00000
158 1.8698 -0.00000
159 1.9276 -0.00000
160 2.0215 -0.00000
161 2.0699 -0.00000
162 2.1431 -0.00000
163 2.2093 -0.00000
164 2.2647 -0.00000
165 2.3791 -0.00000
166 2.4334 -0.00000
167 2.5673 -0.00000
168 2.6749 -0.00000
169 2.7422 -0.00000
170 2.8258 -0.00000
171 2.8749 -0.00000
172 2.9775 -0.00000
173 3.1067 -0.00000
174 3.2414 -0.00000
175 3.3054 -0.00000
176 3.3979 -0.00000
177 3.4942 -0.00000
178 3.5568 -0.00000
179 3.6187 -0.00000
180 3.6978 -0.00000
181 3.7391 -0.00000
182 3.7910 -0.00000
183 3.8016 -0.00000
184 3.8637 -0.00000
185 3.9470 -0.00000
186 4.0076 -0.00000
187 4.0725 -0.00000
188 4.1501 -0.00000
189 4.1870 -0.00000
190 4.2119 -0.00000
191 4.2771 -0.00000
192 4.2952 -0.00000
193 4.4092 -0.00000
194 4.4573 -0.00000
195 4.5535 -0.00000
196 4.6229 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9050 2.00000
2 -20.7943 2.00000
3 -20.6850 2.00000
4 -20.5679 2.00000
5 -20.5062 2.00000
6 -20.4765 2.00000
7 -20.4504 2.00000
8 -20.2528 2.00000
9 -20.1968 2.00000
10 -20.1509 2.00000
11 -20.1471 2.00000
12 -19.8718 2.00000
13 -19.8612 2.00000
14 -19.7474 2.00000
15 -19.5575 2.00000
16 -16.3059 2.00000
17 -16.1633 2.00000
18 -15.6777 2.00000
19 -15.5255 2.00000
20 -13.0391 2.00000
21 -12.0742 2.00000
22 -10.5938 2.00000
23 -10.5861 2.00000
24 -10.4516 2.00000
25 -10.1955 2.00000
26 -10.1526 2.00000
27 -9.9889 2.00000
28 -9.8767 2.00000
29 -9.6981 2.00000
30 -9.6248 2.00000
31 -9.4468 2.00000
32 -9.3777 2.00000
33 -9.2765 2.00000
34 -9.1858 2.00000
35 -9.1415 2.00000
36 -9.0796 2.00000
37 -8.9688 2.00000
38 -8.8809 2.00000
39 -8.8420 2.00000
40 -8.7227 2.00000
41 -8.5435 2.00000
42 -8.4656 2.00000
43 -8.3299 2.00000
44 -8.2360 2.00000
45 -8.0321 2.00000
46 -7.9477 2.00000
47 -7.7919 2.00000
48 -7.5422 2.00000
49 -7.3815 2.00000
50 -7.3149 2.00000
51 -7.2910 2.00000
52 -7.2086 2.00000
53 -7.0099 2.00000
54 -6.9000 2.00000
55 -6.7121 2.00000
56 -6.6172 2.00000
57 -6.4630 2.00000
58 -6.3321 2.00000
59 -6.2783 2.00000
60 -6.0696 2.00000
61 -5.9759 2.00000
62 -5.9487 2.00000
63 -5.8655 2.00000
64 -5.7152 2.00000
65 -5.6387 2.00000
66 -5.5370 2.00000
67 -5.5098 2.00000
68 -5.4652 2.00000
69 -5.3334 2.00000
70 -5.3233 2.00000
71 -5.1892 2.00000
72 -5.1570 2.00000
73 -5.0554 2.00000
74 -4.9558 2.00000
75 -4.8317 2.00000
76 -4.7955 2.00000
77 -4.7214 2.00000
78 -4.6658 2.00000
79 -4.5932 2.00000
80 -4.5339 2.00000
81 -4.5267 2.00000
82 -4.5060 2.00000
83 -4.4922 2.00000
84 -4.4735 2.00000
85 -4.4649 2.00000
86 -4.2931 2.00000
87 -4.2773 2.00000
88 -4.2511 2.00000
89 -4.2233 2.00000
90 -4.2090 2.00000
91 -4.1271 2.00000
92 -4.1082 2.00000
93 -3.9956 2.00000
94 -3.9662 2.00000
95 -3.9259 2.00000
96 -3.9052 2.00000
97 -3.8302 2.00000
98 -3.7987 2.00000
99 -3.7640 2.00000
100 -3.6626 2.00000
101 -3.6389 2.00000
102 -3.6052 2.00000
103 -3.5239 2.00000
104 -3.4729 2.00000
105 -3.4403 2.00000
106 -3.3734 2.00000
107 -3.3372 2.00000
108 -3.2724 2.00000
109 -3.2423 2.00000
110 -3.1754 2.00000
111 -3.1507 2.00000
112 -3.0542 2.00000
113 -3.0174 2.00000
114 -2.9813 2.00000
115 -2.9275 2.00000
116 -2.8711 2.00000
117 -2.7961 2.00000
118 -2.7779 2.00000
119 -2.7583 2.00000
120 -2.5799 2.00000
121 -2.5499 2.00000
122 -2.5168 2.00000
123 -2.4433 2.00000
124 -2.3905 2.00000
125 -2.3610 2.00000
126 -2.3365 2.00000
127 -2.2765 2.00000
128 -2.2079 2.00000
129 -2.1623 2.00000
130 -2.0790 2.00000
131 -2.0344 2.00000
132 -1.9627 2.00000
133 -1.8000 2.00000
134 -1.7840 2.00000
135 -1.7119 2.00000
136 -1.5884 2.00000
137 -1.4807 2.00000
138 -1.4315 2.00000
139 -1.2837 2.00000
140 -1.1427 2.00000
141 -1.1408 2.00000
142 -1.0416 2.00000
143 -0.9681 2.00000
144 -0.8966 2.00000
145 -0.8660 2.00000
146 -0.7914 2.00000
147 -0.7110 2.00000
148 -0.6147 2.00000
149 -0.5511 2.00000
150 -0.3837 2.00000
151 -0.1802 2.00000
152 0.1320 2.00006
153 0.6017 2.00302
154 1.0080 -0.07034
155 1.4146 -0.00005
156 1.6459 -0.00000
157 1.7099 -0.00000
158 1.8306 -0.00000
159 2.1843 -0.00000
160 2.2604 -0.00000
161 2.4035 -0.00000
162 2.6360 -0.00000
163 2.7656 -0.00000
164 2.7911 -0.00000
165 2.9666 -0.00000
166 3.0055 -0.00000
167 3.1447 -0.00000
168 3.1947 -0.00000
169 3.2571 -0.00000
170 3.3666 -0.00000
171 3.4558 -0.00000
172 3.4718 -0.00000
173 3.5039 -0.00000
174 3.5851 -0.00000
175 3.7097 -0.00000
176 3.7376 -0.00000
177 3.7631 -0.00000
178 3.8084 -0.00000
179 3.9260 -0.00000
180 3.9614 -0.00000
181 4.0255 -0.00000
182 4.1033 -0.00000
183 4.1858 -0.00000
184 4.2211 -0.00000
185 4.2577 -0.00000
186 4.3292 -0.00000
187 4.4594 -0.00000
188 4.4944 -0.00000
189 4.5090 -0.00000
190 4.5528 -0.00000
191 4.5772 -0.00000
192 4.6484 -0.00000
193 4.6759 -0.00000
194 4.7769 -0.00000
195 4.8097 -0.00000
196 4.8450 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9054 2.00000
2 -20.7985 2.00000
3 -20.6956 2.00000
4 -20.5551 2.00000
5 -20.5022 2.00000
6 -20.4824 2.00000
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10 -20.1510 2.00000
11 -20.1379 2.00000
12 -19.8728 2.00000
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14 -19.7591 2.00000
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18 -15.6387 2.00000
19 -15.5515 2.00000
20 -13.0384 2.00000
21 -12.0743 2.00000
22 -10.9906 2.00000
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25 -10.2382 2.00000
26 -10.1316 2.00000
27 -9.8374 2.00000
28 -9.8220 2.00000
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31 -9.2701 2.00000
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33 -9.1276 2.00000
34 -9.0999 2.00000
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36 -9.0259 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25320.91543-30631.33853 25764.64610 77.37722 171.27583 -213.97685
Hartree 29317.96514-25949.71307 29284.84610 44.62443 55.29239 -73.23749
E(xc) -1156.62027 -1154.29795 -1154.23939 0.22284 0.54596 -0.65964
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augment -205.24392 -211.57644 -208.86827 -0.56056 -1.36976 3.34567
Kinetic 3980.61602 3830.44142 3890.68407 -15.57349 -30.17236 36.68514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.4691333 -13.7547375 3.8912498 0.3048119 -0.6358649 2.6973581
in kB 9.4984520 -10.4777702 2.9641875 0.2321927 -0.4843747 2.0547319
external PRESSURE = 0.6616231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.157E+02 0.565E+03 -.298E+02 0.199E+02 -.554E+03 0.625E+02 -.432E+01 -.104E+02 -.327E+02 0.172E-01 0.104E-01 0.998E-02
0.599E+02 0.618E+03 0.240E+02 -.783E+02 -.645E+03 -.109E+02 0.186E+02 0.264E+02 -.134E+02 0.613E-02 -.137E-02 0.981E-02
-.327E+02 0.594E+03 -.649E+01 0.597E+02 -.602E+03 -.158E+02 -.271E+02 0.832E+01 0.223E+02 0.158E-01 0.248E-01 -.187E-02
-.323E+02 0.560E+03 -.286E+02 0.650E+02 -.573E+03 0.291E+02 -.326E+02 0.134E+02 -.559E+00 -.499E-02 0.431E-01 0.483E-01
-.667E+02 0.597E+03 0.821E+02 0.101E+03 -.601E+03 -.959E+02 -.347E+02 0.393E+01 0.139E+02 0.134E-01 -.587E-02 0.197E-01
0.503E+01 0.568E+03 -.173E+02 -.218E+02 -.558E+03 0.440E+02 0.167E+02 -.102E+02 -.265E+02 0.354E-01 -.107E-01 -.821E-02
0.138E+02 0.607E+03 -.805E+02 -.182E+02 -.635E+03 0.100E+03 0.451E+01 0.283E+02 -.195E+02 0.409E-01 0.105E-01 0.495E-02
0.378E+02 -.418E+03 0.289E+02 -.367E+02 0.417E+03 -.281E+02 -.108E+01 0.106E+01 -.828E+00 0.540E-03 -.432E-02 -.234E-02
-.424E+00 -.260E+03 0.136E+02 0.570E+00 0.260E+03 -.137E+02 -.146E+00 0.158E+00 0.907E-01 -.459E-03 -.301E-02 0.795E-03
0.525E+02 -.654E+02 0.118E+02 -.579E+02 0.656E+02 -.126E+02 0.541E+01 -.276E+00 0.830E+00 0.132E-03 -.106E-02 0.158E-03
0.460E+02 -.914E+02 0.397E+02 -.502E+02 0.900E+02 -.428E+02 0.422E+01 0.138E+01 0.310E+01 0.308E-03 -.928E-03 -.285E-04
-.214E+02 -.863E+02 0.113E+02 0.237E+02 0.912E+02 -.123E+02 -.223E+01 -.492E+01 0.946E+00 -.166E-03 -.140E-02 0.197E-03
0.894E+01 -.152E+03 0.254E+01 -.883E+01 0.158E+03 -.241E+01 -.109E+00 -.543E+01 -.132E+00 -.386E-04 -.125E-02 -.208E-03
-.221E+02 -.480E+02 0.392E+02 0.244E+02 0.442E+02 -.427E+02 -.221E+01 0.371E+01 0.345E+01 -.371E-04 -.956E-03 0.595E-04
-.104E+02 -.602E+02 -.487E+02 0.115E+02 0.587E+02 0.539E+02 -.105E+01 0.149E+01 -.519E+01 -.104E-03 -.902E-03 0.274E-04
-.302E+02 -.583E+02 -.461E+02 0.353E+02 0.589E+02 0.520E+02 -.512E+01 -.518E+00 -.590E+01 0.207E-04 -.590E-03 -.130E-03
-.300E+02 -.862E+02 0.500E+02 0.345E+02 0.871E+02 -.561E+02 -.453E+01 -.965E+00 0.612E+01 0.175E-03 -.785E-03 -.928E-04
0.309E+02 -.891E+02 -.558E+02 -.347E+02 0.896E+02 0.627E+02 0.386E+01 -.547E+00 -.686E+01 0.859E-04 -.888E-03 0.994E-04
0.270E+01 -.152E+03 -.248E+02 -.443E+01 0.159E+03 0.281E+02 0.174E+01 -.697E+01 -.332E+01 -.131E-04 -.851E-03 0.221E-04
-.503E+02 -.750E+02 -.280E+02 0.564E+02 0.755E+02 0.324E+02 -.602E+01 -.438E+00 -.443E+01 -.380E-03 -.468E-03 0.233E-05
0.329E+01 -.402E+00 -.704E+02 -.364E+01 0.632E+00 0.771E+02 0.347E+00 -.218E+00 -.674E+01 0.216E-03 0.451E-03 -.111E-03
0.447E+01 0.175E+03 0.389E+02 -.516E+01 -.182E+03 -.429E+02 0.655E+00 0.708E+01 0.393E+01 0.262E-03 0.192E-02 0.117E-02
-.257E+02 0.958E+02 0.551E+02 0.296E+02 -.959E+02 -.611E+02 -.416E+01 0.154E+00 0.622E+01 0.122E-02 0.623E-03 -.106E-02
0.586E+02 0.143E+03 -.356E+02 -.652E+02 -.147E+03 0.379E+02 0.652E+01 0.418E+01 -.254E+01 -.130E-02 0.145E-02 0.444E-03
0.541E+02 0.113E+03 -.403E+02 -.605E+02 -.115E+03 0.449E+02 0.630E+01 0.214E+01 -.466E+01 0.165E-02 0.301E-02 0.142E-02
0.581E+02 0.152E+03 0.142E+01 -.647E+02 -.157E+03 -.123E+01 0.657E+01 0.496E+01 -.304E+00 0.119E-02 0.742E-03 -.521E-03
-.370E+02 0.170E+03 0.258E+02 0.404E+02 -.177E+03 -.283E+02 -.346E+01 0.693E+01 0.254E+01 0.570E-03 0.266E-02 0.533E-03
-.175E+02 0.897E+02 0.506E+02 0.202E+02 -.896E+02 -.572E+02 -.281E+01 -.196E+00 0.682E+01 0.697E-03 0.961E-03 0.181E-02
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.724E+03 0.145E+03 -.219E+01 -.658E+00 -.188E+01 0.101E-02 -.625E-02 -.289E-03
-.625E+00 -.755E+03 0.172E+03 0.222E+00 0.757E+03 -.175E+03 0.404E+00 -.123E+01 0.268E+01 -.555E-04 -.974E-02 -.802E-03
0.122E+03 -.765E+03 -.114E+03 -.124E+03 0.766E+03 0.115E+03 0.236E+01 -.118E+01 -.120E+01 -.147E-02 -.204E-02 -.137E-02
-.128E+03 -.726E+03 -.415E+02 0.130E+03 0.727E+03 0.429E+02 -.246E+01 -.111E+01 -.136E+01 0.296E-02 -.972E-02 0.211E-05
-----------------------------------------------------------------------------------------------
0.492E+01 -.273E+02 -.686E+01 -.568E-13 -.273E-11 0.192E-12 -.501E+01 0.273E+02 0.675E+01 0.132E+00 0.104E+00 0.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11214 11.78304 0.69140 -0.006055 0.015543 -0.001246
0.02346 13.69468 4.77736 0.035463 0.042607 -0.050067
1.90960 11.77607 2.17579 0.024362 -0.031713 -0.028318
1.91734 13.79168 3.41461 -0.064897 0.014882 0.041223
0.00000 6.00516 4.68704 -0.099614 -0.381027 0.985657
1.91578 6.00516 3.44091 -0.010022 -0.061653 -0.810454
0.00000 7.85188 0.68394 0.091312 -0.441339 -0.733147
1.91578 7.85188 2.02538 -0.265723 0.497699 -0.053936
0.00000 9.78944 4.73287 0.145102 -0.290527 0.051232
1.91578 9.78944 3.39507 0.128799 -0.288621 0.009710
0.04142 11.72581 6.04678 -0.034772 -0.021284 0.037431
0.01930 13.84434 10.20127 0.013722 0.105917 0.035849
1.92823 11.78905 7.47889 0.006405 -0.016701 -0.016198
1.87638 13.79826 8.80826 -0.005163 -0.008178 0.015367
1.91578 6.00516 8.85954 -0.484707 0.757724 0.116150
0.00000 7.85188 6.10257 0.038564 0.295235 -0.204537
1.91578 7.85188 7.44401 0.184888 0.113818 -0.263164
0.00000 9.78944 10.15150 0.428034 -0.306896 0.709256
1.91578 9.78944 8.81370 0.014889 0.034080 -0.306879
3.73123 11.71794 0.73208 -0.013035 -0.017315 0.018980
3.88059 13.77131 4.68290 0.036760 -0.066222 -0.064168
5.77983 11.72521 2.06042 0.016644 -0.015958 -0.023746
5.81218 13.66235 3.36672 -0.024697 -0.004025 0.075756
3.83155 6.00516 4.68704 -0.159009 0.505429 1.224434
5.74733 6.00516 3.44091 0.265395 -0.606119 -0.569669
3.83155 7.85188 0.68394 0.009909 0.332708 -0.115212
5.74733 7.85188 2.02538 0.103610 0.326751 -0.239296
3.83155 9.78944 4.73287 -0.163895 -0.493764 0.246154
5.74733 9.78944 3.39507 -0.141971 -0.073491 0.011975
3.78825 11.78154 6.00682 -0.028066 0.014940 -0.002937
3.71458 13.74475 10.25419 0.014846 0.019858 -0.003956
5.72259 11.67646 7.26834 0.039166 -0.010396 -0.018025
5.70382 13.30069 9.04184 0.010873 0.035293 0.004085
3.83155 6.00516 10.10567 -0.074401 -0.701599 1.054928
5.74733 6.00516 8.85954 1.000165 0.488736 -0.550978
5.74733 7.85188 7.44401 -0.207484 -0.155268 -0.010234
3.83155 9.78944 10.15150 -0.380043 -0.263712 0.384148
5.74733 9.78944 8.81370 -0.091195 0.385332 -0.713885
2.08863 16.84810 7.92927 0.008049 -0.014612 0.021989
3.95939 16.85023 5.42039 0.020946 0.052547 0.025714
1.85587 15.21498 7.84446 0.006071 0.021589 -0.000743
4.02501 15.22958 5.52915 -0.003826 0.039588 0.038801
7.52543 15.01365 5.79670 -0.000953 -0.016270 0.007023
1.73515 15.16201 2.49555 0.013059 -0.008940 0.008954
0.08207 15.29915 0.15907 -0.024970 -0.078306 0.014171
5.82928 15.01347 2.28824 0.007707 0.023136 -0.032255
3.69497 15.02472 0.50995 -0.002902 -0.014541 -0.018304
5.78898 11.76374 9.82924 0.000389 -0.047883 -0.003119
-0.06199 4.58808 5.67323 -0.075181 0.098803 0.013529
2.05750 4.57824 2.57419 0.209039 -0.203334 -0.262960
1.77792 4.47035 8.20562 -0.120613 -0.137348 -0.010857
3.89284 4.80203 5.83475 0.152048 0.113687 -0.032685
5.87167 4.45443 2.74094 -0.015358 0.129668 0.038884
3.72390 4.59959 0.25206 0.018136 -0.049339 0.110874
6.28201 4.56887 8.21093 0.066591 -0.051070 -0.083593
2.40610 17.48735 6.21115 0.008730 0.000019 -0.008789
3.96852 21.25623 5.07025 -0.001160 0.004629 0.002875
2.88483 21.30980 4.90694 -0.007970 0.003410 0.000946
1.54860 17.19200 5.58055 -0.004072 0.000479 -0.002962
4.41297 22.24112 4.88179 -0.000144 0.008393 -0.000147
2.43706 18.58808 6.24483 -0.001686 -0.008238 -0.004270
4.40632 20.52015 4.38553 0.001490 0.001343 -0.003418
4.17371 20.95769 6.10575 0.001992 0.001532 0.006494
0.51960 15.05644 6.52751 -0.009181 -0.002971 -0.002254
2.33796 15.26000 1.71530 -0.012264 -0.000108 0.002665
7.25026 15.34129 1.00944 0.022991 -0.004766 -0.041197
5.60820 15.86826 2.72226 0.004775 -0.006794 0.010168
4.50192 15.05837 1.09033 0.000830 -0.009061 -0.004086
5.73842 11.80821 10.82721 0.000804 0.011055 0.003483
7.52061 3.74757 5.18094 -0.035381 0.187245 0.006702
2.62160 4.58816 1.75178 -0.191127 -0.017725 0.182997
0.99033 3.98565 8.52157 -0.053405 -0.030508 -0.239187
3.11511 4.56476 6.38085 -0.080252 0.072316 -0.053310
5.08131 3.88993 2.78830 -0.065710 0.091367 -0.111422
4.14396 3.78026 10.76551 -0.070798 0.225787 -0.005118
6.66296 4.62469 7.28640 -0.080664 -0.101153 0.196976
3.64883 17.30901 9.17027 -0.007106 -0.009441 -0.006545
4.02358 17.44967 3.42267 -0.000019 -0.001321 0.007359
0.42802 17.75941 8.70531 -0.007614 0.010493 0.001097
5.61564 17.71091 6.24953 -0.025450 -0.014102 -0.016765
-----------------------------------------------------------------------------------
total drift: 0.047653 0.099472 -0.007685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8428907044 eV
energy without entropy= -425.8671724267 energy(sigma->0) = -425.85098461
d Force = 0.1433746E-01[ 0.122E-01, 0.165E-01] d Energy = 0.1436311E-01-0.257E-04
d Force =-0.1146306E+02[-0.114E+02,-0.116E+02] d Ewald =-0.1146307E+02 0.120E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014363 1 .order -0.014337 -0.016468 -0.012206
(g-gl).g = 0.593E-01 g.g = 0.562E-01 gl.gl = 0.516E-01
g(Force) = 0.562E-01 g(Stress)= 0.000E+00 ortho = 0.529E-02
gamma = 1.14920
trial = 0.26426
opt step = 1.02113 (harmonic = 1.02113) maximal distance =0.08349201
next E = -425.860345 (d E = -0.03182)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8677830E-01 (-0.3868729E+01)
number of electron 304.9999901 magnetization
augmentation part -2.5602665 magnetization
free energy = -0.425756107934E+03 energy without entropy= -0.425783499060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1042742E+00 (-0.1104488E+00)
number of electron 304.9999901 magnetization
augmentation part -2.5555580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
0.8351
free energy = -0.425860382126E+03 energy without entropy= -0.425886507512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2056384E-02 (-0.1410857E-02)
number of electron 304.9999901 magnetization
augmentation part -2.5566386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
1.0616 1.8304
free energy = -0.425858325742E+03 energy without entropy= -0.425885107432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4943063E-04 (-0.1281667E-02)
number of electron 304.9999901 magnetization
augmentation part -2.5631147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.1269 0.9420 0.8585
free energy = -0.425858276312E+03 energy without entropy= -0.425884583672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3981430E-03 (-0.4189246E-03)
number of electron 304.9999901 magnetization
augmentation part -2.5632787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.3499 0.8459 0.9357 0.9357
free energy = -0.425858674455E+03 energy without entropy= -0.425885381039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8006651E-04 (-0.8067154E-04)
number of electron 304.9999901 magnetization
augmentation part -2.5612252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.4309 1.0337 1.0337 0.7412 0.7412
free energy = -0.425858754521E+03 energy without entropy= -0.425885298559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5706220E-04 (-0.1587830E-04)
number of electron 304.9999901 magnetization
augmentation part -2.5612443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.5128 1.5038 1.1666 0.9557 0.9557 0.6295
free energy = -0.425858811583E+03 energy without entropy= -0.425885513188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.9141723E-04 (-0.7652295E-05)
number of electron 304.9999901 magnetization
augmentation part -2.5609462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.6436 1.7081 0.9642 0.9642 1.1550 0.8754 0.6421
free energy = -0.425858903001E+03 energy without entropy= -0.425885588126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 9) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5580893E-04 (-0.5263351E-05)
number of electron 304.9999901 magnetization
augmentation part -2.5607892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
2.6273 1.6778 1.0197 0.8490 0.8490 0.9443 0.9443 0.6433
free energy = -0.425858958810E+03 energy without entropy= -0.425885653772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 10) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1646109E-04 (-0.2812868E-06)
number of electron 304.9999901 magnetization
augmentation part -2.5609456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.6917 1.9126 1.0228 1.0228 1.0898 1.0898 0.9665 0.9665 0.6395
free energy = -0.425858975271E+03 energy without entropy= -0.425885672861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 11) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4175157E-04 (-0.1160384E-05)
number of electron 304.9999901 magnetization
augmentation part -2.5610754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
2.7606 2.1071 1.2891 1.2891 0.8771 0.8771 0.6400 0.9350 0.9350 0.9234
free energy = -0.425859017022E+03 energy without entropy= -0.425885715035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 12) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2467118E-04 (-0.3910212E-06)
number of electron 304.9999901 magnetization
augmentation part -2.5610715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.9144 2.4225 1.3920 1.3920 0.9625 0.9625 0.9743 0.9743 0.8664 0.8664
0.6415
free energy = -0.425859041693E+03 energy without entropy= -0.425885751467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 13) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2104952E-04 (-0.3139995E-06)
number of electron 304.9999901 magnetization
augmentation part -2.5610487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
3.0488 2.4665 1.1394 1.1394 1.3787 1.3787 0.8865 0.8865 0.6430 0.8421
0.9325 0.9325
free energy = -0.425859062743E+03 energy without entropy= -0.425885773849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 14) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1320299E-04 (-0.5489038E-06)
number of electron 304.9999901 magnetization
augmentation part -2.5610316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
3.3049 2.5279 1.6686 1.1132 1.1132 0.9841 0.9841 1.0656 1.0656 1.0884
0.6427 0.7823 0.7823
free energy = -0.425859075946E+03 energy without entropy= -0.425885789040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7144768E-05 (-0.1635598E-06)
number of electron 304.9999901 magnetization
augmentation part -2.5610316 magnetization
free energy = -0.425859083091E+03 energy without entropy= -0.425885796029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6214 2 -88.7905 3 -88.3902 4 -88.7174 5 -89.0051
6 -88.9666 7 -88.3352 8 -88.4816 9 -88.5816 10 -88.4885
11 -88.4936 12 -88.7768 13 -88.7356 14 -89.1704 15 -89.2776
16 -88.6068 17 -88.6572 18 -88.5230 19 -88.6363 20 -88.6405
21 -89.0969 22 -88.6701 23 -89.0723 24 -89.6280 25 -89.0508
26 -88.5315 27 -88.5492 28 -88.5997 29 -88.6220 30 -88.5572
31 -88.9823 32 -88.5196 33 -88.7747 34 -89.1286 35 -89.3597
36 -88.5684 37 -88.5647 38 -88.6456 39 -90.4667 40 -90.4476
41 -76.4714 42 -76.2144 43 -75.6223 44 -75.3821 45 -75.4548
46 -76.5106 47 -75.8513 48 -76.3598 49 -76.2643 50 -75.7463
51 -76.3734 52 -76.4068 53 -75.9531 54 -76.2924 55 -76.1529
56 -54.0256 57 -53.1312 58 -36.6978 59 -37.8406 60 -36.6893
61 -37.8745 62 -36.6323 63 -36.6756 64 -39.6090 65 -38.9994
66 -39.2842 67 -40.3383 68 -39.4542 69 -40.2774 70 -40.3803
71 -39.4314 72 -40.2730 73 -40.2077 74 -40.1320 75 -40.6373
76 -39.6858 77 -95.9309 78 -96.1695 79 -95.8530 80 -95.8687
E-fermi : 0.7665 XC(G=0): -5.7007 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9236 2.00000
2 -20.7847 2.00000
3 -20.6998 2.00000
4 -20.5718 2.00000
5 -20.5457 2.00000
6 -20.5118 2.00000
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157 2.1323 -0.00000
158 2.1683 -0.00000
159 2.2430 -0.00000
160 2.3001 -0.00000
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163 2.5783 -0.00000
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182 4.1573 -0.00000
183 4.2362 -0.00000
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187 4.5028 -0.00000
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195 4.8594 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.042 26.570 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.570 37.080 0.000 -0.001 -0.003 0.000 -0.002 -0.006
0.000 0.000 4.270 0.000 -0.000 7.961 0.000 -0.000
-0.001 -0.001 0.000 4.271 0.000 0.000 7.963 0.001
-0.002 -0.003 -0.000 0.000 4.272 -0.000 0.001 7.965
0.000 0.000 7.961 0.000 -0.000 14.854 0.000 -0.000
-0.001 -0.002 0.000 7.963 0.001 0.000 14.858 0.001
-0.004 -0.006 -0.000 0.001 7.965 -0.000 0.001 14.861
total augmentation occupancy for first ion, spin component: 1
5.328 -1.981 0.003 0.195 -0.050 0.002 -0.057 0.024
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0.003 -0.003 2.728 0.012 0.019 -0.596 -0.004 -0.005
0.195 -0.130 0.012 2.738 0.144 -0.004 -0.605 -0.043
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0.024 -0.026 -0.005 -0.043 -0.643 0.001 0.014 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25364.13913-30674.96337 25796.75366 64.77966 179.83963 -204.73444
Hartree 29350.87620-25979.98943 29311.13900 42.22316 58.88105 -71.46901
E(xc) -1156.68247 -1154.45590 -1154.34605 0.19325 0.59241 -0.57814
Local -58883.30112 52612.62735-59183.55116 -92.22830 -207.73273 245.43204
n-local 1434.26041 1431.90698 1423.57474 -0.94938 1.72788 -3.00656
augment -205.32106 -211.36687 -208.89368 -0.43081 -1.49110 3.14335
Kinetic 3978.97650 3833.85637 3890.53561 -13.72710 -32.19421 33.28389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.3080739 -13.0243800 4.5726134 -0.1395127 -0.3770743 2.0711352
in kB 9.3757638 -9.9214152 3.4832212 -0.1062748 -0.2872390 1.5777021
external PRESSURE = 0.9791899 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11149 11.78122 0.69371 0.016881 0.024794 -0.009873
0.02641 13.69499 4.77901 -0.047982 0.015612 -0.060170
1.91146 11.77662 2.17623 -0.006851 -0.026868 -0.017678
1.91322 13.79471 3.41484 0.045532 -0.081506 0.090368
0.00000 6.00516 4.68704 -0.064645 -0.363065 1.004063
1.91578 6.00516 3.44091 -0.007564 -0.035428 -0.770422
0.00000 7.85188 0.68394 0.087239 -0.448561 -0.740725
1.91578 7.85188 2.02538 -0.265923 0.482280 -0.064662
0.00000 9.78944 4.73287 0.145749 -0.292455 0.054642
1.91578 9.78944 3.39507 0.134717 -0.285392 0.013688
0.04080 11.72456 6.04874 0.005631 -0.006485 0.021767
0.02121 13.84387 10.20352 -0.011634 0.032437 -0.010967
1.93064 11.78824 7.47986 -0.025875 0.004229 -0.013146
1.87613 13.80014 8.80837 0.000026 -0.080206 0.037419
1.91578 6.00516 8.85954 -0.488269 0.849569 0.183352
0.00000 7.85188 6.10257 0.032818 0.301471 -0.207442
1.91578 7.85188 7.44401 0.188533 0.135503 -0.250552
0.00000 9.78944 10.15150 0.421862 -0.300448 0.715082
1.91578 9.78944 8.81370 0.014041 0.028227 -0.305316
3.73113 11.71814 0.73284 0.002712 -0.025675 0.010416
3.88408 13.76841 4.68255 -0.077543 0.018698 -0.020402
5.78016 11.72589 2.06148 0.003890 -0.021027 -0.019255
5.80832 13.66192 3.36963 0.082122 0.035741 0.022304
3.83155 6.00516 4.68704 -0.182060 0.555246 1.218858
5.74733 6.00516 3.44091 0.266700 -0.627210 -0.529948
3.83155 7.85188 0.68394 0.013153 0.336707 -0.115923
5.74733 7.85188 2.02538 0.108253 0.328048 -0.243950
3.83155 9.78944 4.73287 -0.160252 -0.503522 0.246206
5.74733 9.78944 3.39507 -0.148195 -0.074826 0.014441
3.78798 11.78206 6.00722 0.007534 -0.009410 0.009500
3.71573 13.74176 10.25217 -0.024461 0.177214 0.116084
5.72467 11.67704 7.26990 -0.005156 -0.013302 -0.019937
5.70323 13.30017 9.04376 0.056400 0.080113 -0.025091
3.83155 6.00516 10.10567 -0.041913 -0.739055 1.052740
5.74733 6.00516 8.85954 1.055611 0.539253 -0.567825
5.74733 7.85188 7.44401 -0.203295 -0.151510 -0.003863
3.83155 9.78944 10.15150 -0.377661 -0.258430 0.385444
5.74733 9.78944 8.81370 -0.085838 0.374519 -0.711548
2.08760 16.84597 7.92793 0.035418 0.074541 0.032558
3.95778 16.84951 5.42193 0.109925 0.025673 -0.033382
1.85376 15.21437 7.84647 0.005450 0.040188 -0.034750
4.02557 15.22921 5.53151 -0.007789 -0.025057 0.010617
7.52625 15.01305 5.79777 -0.036530 -0.004951 -0.027098
1.73601 15.16083 2.49742 -0.032149 0.079656 -0.022663
0.08333 15.29575 0.15974 0.026034 -0.010091 -0.015253
5.82867 15.01449 2.28878 0.006181 -0.028747 -0.000552
3.69256 15.02843 0.51169 0.048299 -0.140725 -0.085272
5.78806 11.76712 9.83206 0.003791 -0.109896 -0.013711
-0.04291 4.58982 5.67712 -0.124968 0.126328 -0.005091
2.06506 4.57131 2.58696 0.107104 -0.214349 -0.133026
1.78697 4.47697 8.20437 -0.503866 -0.499482 0.062875
3.88772 4.83376 5.86349 0.157114 0.088286 0.011482
5.88074 4.44476 2.76580 -0.212131 -0.000278 0.015559
3.74710 4.59463 0.24762 -0.295251 0.507138 0.352653
6.32044 4.57880 8.21810 -0.136026 -0.119253 0.283696
2.40772 17.48614 6.20770 -0.048285 -0.005196 0.090440
3.96780 21.25934 5.07115 -0.004482 0.005149 0.003046
2.88438 21.31226 4.90881 -0.021849 0.003833 -0.001811
1.54942 17.19095 5.57998 -0.023717 -0.007802 -0.030846
4.41117 22.24425 4.88305 0.006347 0.022082 -0.003266
2.43825 18.58615 6.24208 -0.002438 0.012919 -0.000071
4.40548 20.52427 4.38597 0.007590 -0.009146 -0.012847
4.17381 20.96062 6.10593 0.005549 -0.003352 0.021116
0.51947 15.05643 6.52730 0.028911 0.001290 0.047001
2.33751 15.26081 1.71734 0.017882 0.000926 -0.030542
7.25309 15.34087 1.00844 -0.023515 0.002905 0.035446
5.60668 15.86845 2.72375 0.001826 0.002711 0.011373
4.50211 15.05999 1.09125 -0.048239 -0.011864 -0.037945
5.74010 11.81324 10.82930 -0.002577 0.008184 0.025798
7.50883 3.75674 5.17991 -0.028628 0.125880 -0.016294
2.62582 4.57808 1.76986 -0.090161 -0.017655 -0.000269
0.96060 3.99968 8.46085 0.330453 0.237235 -0.359284
3.11859 4.62665 6.43570 -0.072303 0.045866 -0.104624
5.06294 3.91104 2.72725 0.130829 0.216202 -0.111178
4.18020 3.79573 10.76672 0.208625 -0.321281 -0.227237
6.65473 4.61805 7.28589 0.080875 -0.029513 -0.147706
3.64915 17.30861 9.16991 -0.034091 -0.019935 -0.029714
4.02401 17.44753 3.42197 -0.002424 -0.002877 0.026456
0.42784 17.76225 8.70405 0.015336 -0.007556 -0.012917
5.61725 17.70857 6.24902 -0.046407 -0.013271 -0.020440
-----------------------------------------------------------------------------------
total drift: 0.027114 0.118622 -0.003348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8590830906 eV
energy without entropy= -425.8857960290 energy(sigma->0) = -425.86798740
d Force = 0.1507247E-01[-0.482E-02, 0.350E-01] d Energy = 0.1619239E-01-0.112E-02
d Force =-0.3171181E+02[-0.309E+02,-0.325E+02] d Ewald =-0.3170654E+02-0.528E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1754070E-02 (-0.2573078E+00)
number of electron 304.9999916 magnetization
augmentation part -2.5611599 magnetization
free energy = -0.425860830016E+03 energy without entropy= -0.425888418910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.6364594E-02 (-0.6692458E-02)
number of electron 304.9999916 magnetization
augmentation part -2.5609290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
0.8557
free energy = -0.425867194610E+03 energy without entropy= -0.425894516725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1097933E-03 (-0.6585221E-04)
number of electron 304.9999916 magnetization
augmentation part -2.5606980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6116
1.0230 2.2002
free energy = -0.425867084817E+03 energy without entropy= -0.425894468040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2526694E-04 (-0.9721569E-04)
number of electron 304.9999916 magnetization
augmentation part -2.5611248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.2585 0.9797 0.6826
free energy = -0.425867110084E+03 energy without entropy= -0.425894424890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1951130E-04 (-0.3084273E-04)
number of electron 304.9999916 magnetization
augmentation part -2.5611856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.3386 0.8923 0.8851 0.8851
free energy = -0.425867129595E+03 energy without entropy= -0.425894510165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2632001E-05 (-0.7723217E-05)
number of electron 304.9999916 magnetization
augmentation part -2.5611856 magnetization
free energy = -0.425867126963E+03 energy without entropy= -0.425894501426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6218 2 -88.7922 3 -88.3912 4 -88.7196 5 -89.0078
6 -88.9712 7 -88.3349 8 -88.4844 9 -88.5829 10 -88.4902
11 -88.4951 12 -88.7768 13 -88.7369 14 -89.1710 15 -89.2807
16 -88.6080 17 -88.6575 18 -88.5234 19 -88.6370 20 -88.6417
21 -89.0983 22 -88.6710 23 -89.0738 24 -89.6317 25 -89.0545
26 -88.5340 27 -88.5518 28 -88.6011 29 -88.6235 30 -88.5590
31 -88.9829 32 -88.5211 33 -88.7751 34 -89.1317 35 -89.3654
36 -88.5688 37 -88.5660 38 -88.6464 39 -90.4682 40 -90.4462
41 -76.4742 42 -76.2107 43 -75.6238 44 -75.3849 45 -75.4595
46 -76.5090 47 -75.8508 48 -76.3581 49 -76.2702 50 -75.7540
51 -76.3718 52 -76.4082 53 -75.9586 54 -76.2952 55 -76.1617
56 -54.0258 57 -53.1301 58 -36.6969 59 -37.8417 60 -36.6881
61 -37.8761 62 -36.6317 63 -36.6748 64 -39.6099 65 -39.0022
66 -39.2910 67 -40.3350 68 -39.4517 69 -40.2774 70 -40.3839
71 -39.4716 72 -40.2826 73 -40.1916 74 -40.1216 75 -40.6176
76 -39.6973 77 -95.9316 78 -96.1689 79 -95.8533 80 -95.8699
E-fermi : 0.7666 XC(G=0): -5.6988 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9225 2.00000
2 -20.7818 2.00000
3 -20.7044 2.00000
4 -20.5686 2.00000
5 -20.5464 2.00000
6 -20.5162 2.00000
7 -20.4891 2.00000
8 -20.2682 2.00000
9 -20.2328 2.00000
10 -20.1517 2.00000
11 -20.1004 2.00000
12 -19.9552 2.00000
13 -19.9015 2.00000
14 -19.8015 2.00000
15 -19.5869 2.00000
16 -16.3127 2.00000
17 -16.1493 2.00000
18 -15.6306 2.00000
19 -15.5482 2.00000
20 -13.0578 2.00000
21 -12.0688 2.00000
22 -11.0310 2.00000
23 -10.6205 2.00000
24 -10.5453 2.00000
25 -10.2755 2.00000
26 -10.0741 2.00000
27 -9.8939 2.00000
28 -9.7181 2.00000
29 -9.6882 2.00000
30 -9.4269 2.00000
31 -9.3737 2.00000
32 -9.2846 2.00000
33 -9.2141 2.00000
34 -9.0911 2.00000
35 -9.0612 2.00000
36 -9.0548 2.00000
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38 -8.8947 2.00000
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41 -8.4451 2.00000
42 -8.3611 2.00000
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63 -5.9908 2.00000
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65 -5.8288 2.00000
66 -5.8023 2.00000
67 -5.7443 2.00000
68 -5.6330 2.00000
69 -5.5233 2.00000
70 -5.4795 2.00000
71 -5.4048 2.00000
72 -5.2751 2.00000
73 -5.1584 2.00000
74 -5.1172 2.00000
75 -5.0783 2.00000
76 -5.0072 2.00000
77 -4.8746 2.00000
78 -4.7239 2.00000
79 -4.6457 2.00000
80 -4.6283 2.00000
81 -4.5573 2.00000
82 -4.5241 2.00000
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84 -4.4707 2.00000
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86 -4.4006 2.00000
87 -4.3606 2.00000
88 -4.2951 2.00000
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93 -4.0011 2.00000
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96 -3.8618 2.00000
97 -3.7993 2.00000
98 -3.7512 2.00000
99 -3.6754 2.00000
100 -3.6189 2.00000
101 -3.5995 2.00000
102 -3.5120 2.00000
103 -3.4793 2.00000
104 -3.4509 2.00000
105 -3.3848 2.00000
106 -3.3671 2.00000
107 -3.3205 2.00000
108 -3.3091 2.00000
109 -3.2515 2.00000
110 -3.1838 2.00000
111 -3.1356 2.00000
112 -3.0091 2.00000
113 -2.9309 2.00000
114 -2.8719 2.00000
115 -2.8341 2.00000
116 -2.8136 2.00000
117 -2.7380 2.00000
118 -2.7071 2.00000
119 -2.6196 2.00000
120 -2.6061 2.00000
121 -2.5908 2.00000
122 -2.5766 2.00000
123 -2.5380 2.00000
124 -2.5161 2.00000
125 -2.3625 2.00000
126 -2.2463 2.00000
127 -2.1961 2.00000
128 -2.0743 2.00000
129 -1.8382 2.00000
130 -1.7367 2.00000
131 -1.6632 2.00000
132 -1.5976 2.00000
133 -1.5390 2.00000
134 -1.3785 2.00000
135 -1.3637 2.00000
136 -1.2367 2.00000
137 -1.2097 2.00000
138 -1.1575 2.00000
139 -1.0428 2.00000
140 -1.0033 2.00000
141 -0.9466 2.00000
142 -0.8822 2.00000
143 -0.8324 2.00000
144 -0.7603 2.00000
145 -0.6453 2.00000
146 -0.5912 2.00000
147 -0.4756 2.00000
148 -0.2770 2.00000
149 -0.2152 2.00000
150 -0.0105 2.00000
151 0.3501 2.01215
152 0.5702 2.04626
153 0.8893 0.14799
154 1.0228 -0.07001
155 1.2487 -0.00342
156 1.5465 -0.00000
157 1.7715 -0.00000
158 1.8608 -0.00000
159 1.9117 -0.00000
160 2.0071 -0.00000
161 2.0590 -0.00000
162 2.1293 -0.00000
163 2.2006 -0.00000
164 2.2553 -0.00000
165 2.3696 -0.00000
166 2.4248 -0.00000
167 2.5574 -0.00000
168 2.6575 -0.00000
169 2.7372 -0.00000
170 2.8162 -0.00000
171 2.8588 -0.00000
172 2.9669 -0.00000
173 3.0936 -0.00000
174 3.2325 -0.00000
175 3.2969 -0.00000
176 3.3895 -0.00000
177 3.4805 -0.00000
178 3.5470 -0.00000
179 3.6149 -0.00000
180 3.6792 -0.00000
181 3.7336 -0.00000
182 3.7835 -0.00000
183 3.7881 -0.00000
184 3.8590 -0.00000
185 3.9365 -0.00000
186 4.0024 -0.00000
187 4.0635 -0.00000
188 4.1407 -0.00000
189 4.1811 -0.00000
190 4.2097 -0.00000
191 4.2757 -0.00000
192 4.2867 -0.00000
193 4.3985 -0.00000
194 4.4604 -0.00000
195 4.5437 -0.00000
196 4.6155 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9220 2.00000
2 -20.7768 2.00000
3 -20.6844 2.00000
4 -20.5893 2.00000
5 -20.5679 2.00000
6 -20.4949 2.00000
7 -20.4879 2.00000
8 -20.2662 2.00000
9 -20.2357 2.00000
10 -20.1506 2.00000
11 -20.1173 2.00000
12 -19.9560 2.00000
13 -19.9001 2.00000
14 -19.7847 2.00000
15 -19.5900 2.00000
16 -16.2949 2.00000
17 -16.1573 2.00000
18 -15.6706 2.00000
19 -15.5210 2.00000
20 -13.0582 2.00000
21 -12.0686 2.00000
22 -10.6056 2.00000
23 -10.5998 2.00000
24 -10.4667 2.00000
25 -10.2123 2.00000
26 -10.1662 2.00000
27 -10.0177 2.00000
28 -9.8923 2.00000
29 -9.7096 2.00000
30 -9.6364 2.00000
31 -9.4642 2.00000
32 -9.3893 2.00000
33 -9.2875 2.00000
34 -9.2077 2.00000
35 -9.1565 2.00000
36 -9.0872 2.00000
37 -9.0041 2.00000
38 -8.8920 2.00000
39 -8.8776 2.00000
40 -8.7456 2.00000
41 -8.5660 2.00000
42 -8.4917 2.00000
43 -8.3392 2.00000
44 -8.2491 2.00000
45 -8.0355 2.00000
46 -7.9643 2.00000
47 -7.8145 2.00000
48 -7.5572 2.00000
49 -7.3949 2.00000
50 -7.3380 2.00000
51 -7.3090 2.00000
52 -7.2173 2.00000
53 -7.0186 2.00000
54 -6.9015 2.00000
55 -6.7218 2.00000
56 -6.6284 2.00000
57 -6.4867 2.00000
58 -6.3450 2.00000
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60 -6.0753 2.00000
61 -5.9739 2.00000
62 -5.9637 2.00000
63 -5.8808 2.00000
64 -5.7274 2.00000
65 -5.6586 2.00000
66 -5.5427 2.00000
67 -5.5130 2.00000
68 -5.4705 2.00000
69 -5.3471 2.00000
70 -5.3420 2.00000
71 -5.2007 2.00000
72 -5.1721 2.00000
73 -5.0686 2.00000
74 -4.9643 2.00000
75 -4.8331 2.00000
76 -4.8030 2.00000
77 -4.7261 2.00000
78 -4.6695 2.00000
79 -4.6220 2.00000
80 -4.5488 2.00000
81 -4.5338 2.00000
82 -4.5016 2.00000
83 -4.4890 2.00000
84 -4.4789 2.00000
85 -4.4589 2.00000
86 -4.3070 2.00000
87 -4.3019 2.00000
88 -4.2517 2.00000
89 -4.2484 2.00000
90 -4.2288 2.00000
91 -4.1380 2.00000
92 -4.1262 2.00000
93 -4.0138 2.00000
94 -3.9722 2.00000
95 -3.9435 2.00000
96 -3.9140 2.00000
97 -3.8471 2.00000
98 -3.8054 2.00000
99 -3.7775 2.00000
100 -3.6794 2.00000
101 -3.6576 2.00000
102 -3.6206 2.00000
103 -3.5665 2.00000
104 -3.4869 2.00000
105 -3.4583 2.00000
106 -3.4008 2.00000
107 -3.3470 2.00000
108 -3.2802 2.00000
109 -3.2505 2.00000
110 -3.2055 2.00000
111 -3.1648 2.00000
112 -3.0653 2.00000
113 -3.0168 2.00000
114 -2.9792 2.00000
115 -2.9333 2.00000
116 -2.8740 2.00000
117 -2.8045 2.00000
118 -2.7910 2.00000
119 -2.7632 2.00000
120 -2.5825 2.00000
121 -2.5564 2.00000
122 -2.5266 2.00000
123 -2.4502 2.00000
124 -2.3955 2.00000
125 -2.3809 2.00000
126 -2.3480 2.00000
127 -2.2866 2.00000
128 -2.2256 2.00000
129 -2.1731 2.00000
130 -2.0882 2.00000
131 -2.0436 2.00000
132 -1.9748 2.00000
133 -1.8141 2.00000
134 -1.7971 2.00000
135 -1.7249 2.00000
136 -1.6000 2.00000
137 -1.4923 2.00000
138 -1.4491 2.00000
139 -1.2936 2.00000
140 -1.1637 2.00000
141 -1.1552 2.00000
142 -1.0523 2.00000
143 -0.9780 2.00000
144 -0.9079 2.00000
145 -0.8771 2.00000
146 -0.7992 2.00000
147 -0.7229 2.00000
148 -0.6276 2.00000
149 -0.5582 2.00000
150 -0.3929 2.00000
151 -0.1922 2.00000
152 0.1158 2.00004
153 0.5934 2.01002
154 1.0080 -0.07081
155 1.4042 -0.00006
156 1.6380 -0.00000
157 1.7020 -0.00000
158 1.8348 -0.00000
159 2.1731 -0.00000
160 2.2461 -0.00000
161 2.3930 -0.00000
162 2.6216 -0.00000
163 2.7549 -0.00000
164 2.7823 -0.00000
165 2.9485 -0.00000
166 2.9953 -0.00000
167 3.1372 -0.00000
168 3.1840 -0.00000
169 3.2427 -0.00000
170 3.3504 -0.00000
171 3.4408 -0.00000
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174 3.5770 -0.00000
175 3.7005 -0.00000
176 3.7229 -0.00000
177 3.7494 -0.00000
178 3.7952 -0.00000
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180 3.9527 -0.00000
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194 4.7694 -0.00000
195 4.8054 -0.00000
196 4.8422 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9224 2.00000
2 -20.7813 2.00000
3 -20.7010 2.00000
4 -20.5801 2.00000
5 -20.5446 2.00000
6 -20.5095 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25375.69569-30687.36784 25805.37347 62.32857 181.69263 -201.62496
Hartree 29358.97469-25987.58768 29317.47673 41.73089 59.65635 -70.90434
E(xc) -1156.67942 -1154.47556 -1154.35130 0.18459 0.60454 -0.55676
Local -58902.42430 52631.74990-59198.17152 -89.69059 -209.77370 242.75571
n-local 1434.29908 1431.81966 1423.61250 -0.98959 1.67311 -3.07123
augment -205.35361 -211.31165 -208.91618 -0.40205 -1.52300 3.08277
Kinetic 3978.45956 3834.71859 3890.26203 -13.23877 -32.76467 32.25985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.3321687 -13.0940905 4.6462161 -0.0769501 -0.4347373 1.9410397
in kB 9.3941182 -9.9745177 3.5392886 -0.0586173 -0.3311643 1.4786009
external PRESSURE = 0.9862964 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.167E+02 0.566E+03 -.291E+02 0.230E+02 -.556E+03 0.621E+02 -.636E+01 -.101E+02 -.330E+02 0.109E-01 0.116E-01 0.522E-02
0.590E+02 0.619E+03 0.241E+02 -.777E+02 -.646E+03 -.991E+01 0.188E+02 0.264E+02 -.142E+02 0.912E-02 -.330E-02 0.219E-02
-.346E+02 0.597E+03 -.123E+02 0.625E+02 -.607E+03 -.666E+01 -.283E+02 0.946E+01 0.190E+02 -.444E-02 0.539E-02 0.107E-02
-.338E+02 0.558E+03 -.269E+02 0.656E+02 -.572E+03 0.272E+02 -.317E+02 0.143E+02 -.245E+00 0.942E-03 0.371E-01 0.335E-01
-.663E+02 0.601E+03 0.760E+02 0.102E+03 -.607E+03 -.849E+02 -.358E+02 0.603E+01 0.885E+01 0.639E-02 -.161E-02 0.163E-01
0.669E+01 0.568E+03 -.193E+02 -.246E+02 -.558E+03 0.462E+02 0.176E+02 -.991E+01 -.266E+02 0.174E-01 0.103E-01 0.272E-02
0.130E+02 0.605E+03 -.840E+02 -.151E+02 -.633E+03 0.105E+03 0.192E+01 0.271E+02 -.210E+02 0.290E-01 0.963E-02 0.102E-01
0.380E+02 -.419E+03 0.286E+02 -.369E+02 0.417E+03 -.277E+02 -.112E+01 0.104E+01 -.748E+00 0.393E-03 -.280E-02 -.749E-03
-.431E+00 -.260E+03 0.136E+02 0.578E+00 0.260E+03 -.137E+02 -.150E+00 0.153E+00 0.925E-01 -.279E-03 -.248E-02 0.658E-03
0.525E+02 -.653E+02 0.117E+02 -.579E+02 0.655E+02 -.125E+02 0.542E+01 -.273E+00 0.825E+00 0.883E-04 -.861E-03 0.115E-03
0.461E+02 -.914E+02 0.396E+02 -.503E+02 0.900E+02 -.428E+02 0.424E+01 0.139E+01 0.310E+01 0.186E-03 -.566E-03 0.368E-04
-.214E+02 -.863E+02 0.113E+02 0.236E+02 0.912E+02 -.122E+02 -.223E+01 -.493E+01 0.945E+00 -.109E-03 -.114E-02 0.167E-03
0.894E+01 -.152E+03 0.254E+01 -.884E+01 0.158E+03 -.240E+01 -.108E+00 -.544E+01 -.135E+00 0.958E-05 -.896E-03 -.239E-04
-.221E+02 -.478E+02 0.392E+02 0.244E+02 0.441E+02 -.427E+02 -.222E+01 0.371E+01 0.346E+01 0.259E-04 -.867E-03 0.123E-06
-.105E+02 -.601E+02 -.487E+02 0.115E+02 0.586E+02 0.540E+02 -.106E+01 0.150E+01 -.519E+01 -.419E-04 -.774E-03 0.760E-04
-.303E+02 -.585E+02 -.462E+02 0.355E+02 0.590E+02 0.522E+02 -.515E+01 -.526E+00 -.593E+01 0.517E-04 -.328E-03 0.285E-05
-.300E+02 -.864E+02 0.501E+02 0.345E+02 0.874E+02 -.563E+02 -.454E+01 -.985E+00 0.613E+01 -.962E-05 -.333E-03 -.282E-04
0.311E+02 -.894E+02 -.562E+02 -.350E+02 0.900E+02 0.631E+02 0.389E+01 -.582E+00 -.692E+01 0.395E-04 -.527E-03 0.241E-04
0.269E+01 -.152E+03 -.248E+02 -.444E+01 0.159E+03 0.282E+02 0.175E+01 -.696E+01 -.333E+01 -.337E-04 -.337E-03 0.356E-04
-.503E+02 -.750E+02 -.277E+02 0.562E+02 0.754E+02 0.320E+02 -.599E+01 -.420E+00 -.439E+01 0.911E-04 -.286E-03 0.757E-04
0.308E+01 -.729E+00 -.705E+02 -.341E+01 0.976E+00 0.773E+02 0.327E+00 -.239E+00 -.676E+01 0.119E-03 0.238E-03 -.855E-04
0.765E+01 0.174E+03 0.395E+02 -.866E+01 -.181E+03 -.435E+02 0.975E+00 0.704E+01 0.400E+01 0.646E-04 0.139E-02 0.502E-03
-.269E+02 0.963E+02 0.569E+02 0.311E+02 -.965E+02 -.635E+02 -.431E+01 0.178E+00 0.645E+01 0.768E-03 0.800E-03 -.329E-03
0.591E+02 0.141E+03 -.294E+02 -.654E+02 -.145E+03 0.309E+02 0.660E+01 0.391E+01 -.183E+01 -.412E-03 0.164E-02 -.303E-04
0.519E+02 0.109E+03 -.417E+02 -.581E+02 -.110E+03 0.464E+02 0.615E+01 0.181E+01 -.487E+01 0.112E-02 0.246E-02 0.728E-03
0.592E+02 0.148E+03 0.956E+01 -.657E+02 -.152E+03 -.102E+02 0.666E+01 0.451E+01 0.589E+00 0.422E-03 0.703E-03 -.202E-03
-.396E+02 0.170E+03 0.261E+02 0.436E+02 -.178E+03 -.289E+02 -.381E+01 0.711E+01 0.265E+01 0.972E-03 0.124E-02 0.179E-03
-.135E+02 0.917E+02 0.538E+02 0.161E+02 -.916E+02 -.612E+02 -.252E+01 -.584E-01 0.725E+01 0.800E-03 0.101E-02 0.789E-03
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.222E+01 -.673E+00 -.190E+01 -.412E-03 -.432E-02 -.952E-03
-.733E+00 -.756E+03 0.172E+03 0.332E+00 0.757E+03 -.174E+03 0.399E+00 -.123E+01 0.270E+01 0.255E-03 -.656E-02 0.979E-05
0.122E+03 -.765E+03 -.114E+03 -.124E+03 0.766E+03 0.115E+03 0.238E+01 -.122E+01 -.121E+01 -.420E-03 -.109E-02 -.103E-02
-.128E+03 -.727E+03 -.414E+02 0.130E+03 0.728E+03 0.427E+02 -.249E+01 -.110E+01 -.136E+01 0.221E-03 -.718E-02 -.844E-03
-----------------------------------------------------------------------------------------------
0.976E+01 -.304E+02 0.157E+01 -.171E-12 0.136E-11 -.426E-13 -.979E+01 0.305E+02 -.164E+01 0.747E-01 0.984E-01 0.823E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11140 11.78085 0.69428 0.020085 0.025558 -0.013139
0.02697 13.69514 4.77916 -0.065994 0.006703 -0.054534
1.91192 11.77664 2.17626 -0.011098 -0.024983 -0.014618
1.91235 13.79512 3.41533 0.065933 -0.091164 0.085887
0.00000 6.00516 4.68704 -0.056172 -0.348226 1.003473
1.91578 6.00516 3.44091 -0.002899 -0.054581 -0.774035
0.00000 7.85188 0.68394 0.086024 -0.450653 -0.743180
1.91578 7.85188 2.02538 -0.266077 0.477878 -0.068118
0.00000 9.78944 4.73287 0.145856 -0.293010 0.055705
1.91578 9.78944 3.39507 0.135708 -0.285555 0.015078
0.04066 11.72420 6.04937 0.013693 -0.002786 0.014550
0.02166 13.84390 10.20407 -0.017674 0.006687 -0.024374
1.93116 11.78805 7.48005 -0.032209 0.007838 -0.011307
1.87606 13.80026 8.80858 0.003098 -0.086049 0.036880
1.91578 6.00516 8.85954 -0.497575 0.824137 0.180840
0.00000 7.85188 6.10257 0.031274 0.303708 -0.208938
1.91578 7.85188 7.44401 0.189412 0.139141 -0.248946
0.00000 9.78944 10.15150 0.420624 -0.298645 0.716770
1.91578 9.78944 8.81370 0.013330 0.026553 -0.304481
3.73111 11.71807 0.73309 0.007357 -0.024094 0.005415
3.88464 13.76772 4.68236 -0.098411 0.039509 -0.007202
5.78027 11.72597 2.06166 0.000972 -0.019669 -0.015879
5.80768 13.66197 3.37051 0.099470 0.040314 0.005866
3.83155 6.00516 4.68704 -0.187233 0.572205 1.213262
5.74733 6.00516 3.44091 0.265701 -0.630579 -0.519940
3.83155 7.85188 0.68394 0.012479 0.339723 -0.118599
5.74733 7.85188 2.02538 0.109841 0.327752 -0.245615
3.83155 9.78944 4.73287 -0.159509 -0.506542 0.245786
5.74733 9.78944 3.39507 -0.149676 -0.075460 0.014978
3.78794 11.78215 6.00738 0.015070 -0.014495 0.011592
3.71592 13.74182 10.25219 -0.029182 0.181255 0.119721
5.72520 11.67713 7.27022 -0.015374 -0.012890 -0.018049
5.70334 13.30042 9.04415 0.060867 0.078641 -0.027056
3.83155 6.00516 10.10567 -0.035760 -0.729115 1.042683
5.74733 6.00516 8.85954 1.067878 0.551172 -0.569402
5.74733 7.85188 7.44401 -0.202494 -0.150799 -0.002992
3.83155 9.78944 10.15150 -0.377434 -0.257095 0.386383
5.74733 9.78944 8.81370 -0.084594 0.372287 -0.710306
2.08749 16.84577 7.92773 0.035059 0.083930 0.031500
3.95788 16.84944 5.42217 0.113148 0.011807 -0.041173
1.85323 15.21440 7.84683 0.004221 0.038975 -0.037549
4.02568 15.22899 5.53219 -0.008231 -0.034879 0.002429
7.52629 15.01286 5.79793 -0.033413 -0.001050 -0.022302
1.73608 15.16090 2.49781 -0.036950 0.085851 -0.023764
0.08379 15.29480 0.15985 0.031500 0.013145 -0.008714
5.82854 15.01462 2.28892 0.003132 -0.030981 0.009278
3.69215 15.02875 0.51174 0.055216 -0.143877 -0.083446
5.78783 11.76749 9.83274 0.002858 -0.107561 -0.014116
-0.03843 4.59089 5.67813 -0.137208 0.120904 -0.002433
2.06759 4.56843 2.58971 0.046533 -0.194137 -0.036453
1.78695 4.47633 8.20434 -0.418389 -0.439369 0.039921
3.88712 4.84262 5.87119 0.123146 0.077611 0.051331
5.88213 4.44219 2.77249 -0.249472 -0.022653 0.006173
3.75185 4.59574 0.24814 -0.246430 0.407097 0.327667
6.33001 4.58087 8.22137 -0.147757 -0.128506 0.280302
2.40791 17.48579 6.20721 -0.054858 -0.005314 0.099066
3.96759 21.26020 5.07140 -0.004681 0.005352 0.002458
2.88415 21.31294 4.90930 -0.022948 0.003749 -0.002259
1.54952 17.19063 5.57968 -0.023738 -0.008533 -0.032674
4.41072 22.24519 4.88337 0.006631 0.023036 -0.003770
2.43856 18.58569 6.24135 -0.003586 0.016696 0.001197
4.40529 20.52532 4.38603 0.007430 -0.009309 -0.013158
4.17387 20.96138 6.10608 0.005572 -0.003702 0.021677
0.51957 15.05643 6.52747 0.026745 0.001435 0.045280
2.33748 15.26103 1.71773 0.019921 0.000090 -0.032748
7.25373 15.34077 1.00835 -0.028413 0.004039 0.043426
5.60628 15.86851 2.72421 0.002810 -0.001116 0.007988
4.50193 15.06037 1.09131 -0.054249 -0.012094 -0.041712
5.74054 11.81462 10.82998 -0.003307 0.006279 0.023912
7.50555 3.75979 5.17956 -0.026474 0.113151 -0.017554
2.62650 4.57531 1.77467 -0.036185 -0.016925 -0.087965
0.95428 4.00455 8.44297 0.261284 0.204626 -0.327222
3.11917 4.64334 6.44979 -0.040578 0.044262 -0.139532
5.05868 3.91769 2.71048 0.169537 0.235230 -0.103842
4.19085 3.79830 10.76595 0.162328 -0.242705 -0.194923
6.65293 4.61614 7.28504 0.085500 -0.018150 -0.144660
3.64907 17.30840 9.16967 -0.034155 -0.020058 -0.030058
4.02411 17.44695 3.42191 -0.002433 -0.002287 0.027205
0.42786 17.76297 8.70365 0.018315 -0.009432 -0.015101
5.61745 17.70788 6.24879 -0.042732 -0.009296 -0.017839
-----------------------------------------------------------------------------------
total drift: 0.035997 0.119009 0.014725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8671269631 eV
energy without entropy= -425.8945014264 energy(sigma->0) = -425.87625178
d Force = 0.8081573E-02[ 0.718E-02, 0.899E-02] d Energy = 0.8043872E-02 0.377E-04
d Force =-0.7771910E+01[-0.771E+01,-0.784E+01] d Ewald =-0.7771904E+01-0.690E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008044 1 .order -0.008082 -0.008986 -0.007177
(g-gl).g = 0.114E+00 g.g = 0.103E+00 gl.gl = 0.562E-01
g(Force) = 0.103E+00 g(Stress)= 0.000E+00 ortho =-0.636E-02
gamma = 2.02064
trial = 0.09967
opt step = 0.39868 (harmonic = 0.49501) maximal distance =0.06675075
next E = -425.881398 (d E = -0.02231)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4638348E-01 (-0.2308808E+01)
number of electron 304.9999962 magnetization
augmentation part -2.5614179 magnetization
free energy = -0.425820746119E+03 energy without entropy= -0.425850734389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5816576E-01 (-0.6133628E-01)
number of electron 304.9999962 magnetization
augmentation part -2.5618681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
0.8527
free energy = -0.425878911878E+03 energy without entropy= -0.425907836261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.9148822E-03 (-0.6638944E-03)
number of electron 304.9999962 magnetization
augmentation part -2.5605374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
1.0309 2.0783
free energy = -0.425877996996E+03 energy without entropy= -0.425907318082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2843249E-03 (-0.8589429E-03)
number of electron 304.9999962 magnetization
augmentation part -2.5646890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.2404 0.9658 0.7182
free energy = -0.425878281321E+03 energy without entropy= -0.425907411147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1692271E-03 (-0.2528792E-03)
number of electron 304.9999962 magnetization
augmentation part -2.5649609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.3353 0.8479 0.8738 0.8738
free energy = -0.425878450548E+03 energy without entropy= -0.425907775546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1918801E-05 (-0.6391537E-04)
number of electron 304.9999962 magnetization
augmentation part -2.5630099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.4289 0.9811 0.9811 0.7976 0.7976
free energy = -0.425878448629E+03 energy without entropy= -0.425907719618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5485005E-04 (-0.9541895E-05)
number of electron 304.9999962 magnetization
augmentation part -2.5631160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.5008 1.2376 1.2376 0.9045 0.9045 0.6932
free energy = -0.425878503480E+03 energy without entropy= -0.425907870826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.6545625E-04 (-0.2865337E-05)
number of electron 304.9999962 magnetization
augmentation part -2.5630046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.6509 1.7271 0.9195 0.9195 1.1620 0.8971 0.6722
free energy = -0.425878568936E+03 energy without entropy= -0.425907882614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 9) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.5722440E-04 (-0.2213947E-05)
number of electron 304.9999962 magnetization
augmentation part -2.5628149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.6594 1.8404 0.9494 0.9494 0.9831 0.8871 0.8871 0.6552
free energy = -0.425878626160E+03 energy without entropy= -0.425907979426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 10) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2250287E-04 (-0.3837960E-06)
number of electron 304.9999962 magnetization
augmentation part -2.5629149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
2.7054 1.9802 1.2027 1.2027 0.8745 0.8745 0.9753 0.9753 0.6472
free energy = -0.425878648663E+03 energy without entropy= -0.425907999702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 11) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2915148E-04 (-0.3030315E-06)
number of electron 304.9999962 magnetization
augmentation part -2.5629922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
2.8824 2.3497 1.3388 1.3388 0.8774 0.8774 1.0298 1.0298 0.6505 0.8990
free energy = -0.425878677815E+03 energy without entropy= -0.425908027800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3256568E-04 (-0.3882933E-06)
number of electron 304.9999962 magnetization
augmentation part -2.5630341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
3.3383 2.5391 1.6626 1.1385 1.1385 0.8894 0.8894 1.1553 0.9654 0.9654
0.6506
free energy = -0.425878710380E+03 energy without entropy= -0.425908069921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 13) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1641831E-04 (-0.1952133E-06)
number of electron 304.9999962 magnetization
augmentation part -2.5630561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
3.6519 2.5603 1.6918 1.3577 1.3577 0.8843 0.8843 1.0976 0.9603 0.9603
0.6515 0.8906
free energy = -0.425878726799E+03 energy without entropy= -0.425908088275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 14) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1030467E-04 (-0.2182049E-06)
number of electron 304.9999962 magnetization
augmentation part -2.5630200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
3.9081 2.5811 1.6244 1.1684 1.1684 1.1739 1.1739 0.8779 0.8779 1.2022
0.9392 0.9392 0.6519
free energy = -0.425878737103E+03 energy without entropy= -0.425908100398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 15) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2789991E-05 (-0.4808463E-07)
number of electron 304.9999962 magnetization
augmentation part -2.5630200 magnetization
free energy = -0.425878739893E+03 energy without entropy= -0.425908100986E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6269 2 -88.8011 3 -88.3979 4 -88.7299 5 -89.0185
6 -88.9873 7 -88.3375 8 -88.4960 9 -88.5905 10 -88.4990
11 -88.5030 12 -88.7809 13 -88.7444 14 -89.1767 15 -89.2922
16 -88.6151 17 -88.6617 18 -88.5280 19 -88.6427 20 -88.6490
21 -89.1064 22 -88.6773 23 -89.0820 24 -89.6441 25 -89.0673
26 -88.5448 27 -88.5635 28 -88.6102 29 -88.6314 30 -88.5681
31 -88.9885 32 -88.5294 33 -88.7801 34 -89.1445 35 -89.3851
36 -88.5740 37 -88.5734 38 -88.6526 39 -90.4751 40 -90.4452
41 -76.4851 42 -76.2029 43 -75.6326 44 -75.3966 45 -75.4781
46 -76.5088 47 -75.8534 48 -76.3603 49 -76.2877 50 -75.7758
51 -76.3633 52 -76.4153 53 -75.9750 54 -76.3116 55 -76.1908
56 -54.0297 57 -53.1253 58 -36.6930 59 -37.8480 60 -36.6831
61 -37.8826 62 -36.6278 63 -36.6713 64 -39.6165 65 -39.0143
66 -39.3152 67 -40.3291 68 -39.4478 69 -40.2824 70 -40.3903
71 -39.5961 72 -40.2825 73 -40.1417 74 -40.0426 75 -40.5638
76 -39.7261 77 -95.9362 78 -96.1695 79 -95.8568 80 -95.8756
E-fermi : 0.7634 XC(G=0): -5.7017 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9252 2.00000
2 -20.7775 2.00000
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155 1.4663 -0.00001
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.571 37.081 -0.000 -0.001 -0.003 -0.000 -0.001 -0.006
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-0.004 -0.006 -0.000 0.001 7.965 -0.000 0.001 14.861
total augmentation occupancy for first ion, spin component: 1
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0.025 -0.027 -0.005 -0.042 -0.644 0.001 0.014 0.158
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25409.37241-30724.86329 25831.73368 54.37918 187.02518 -191.76250
Hartree 29383.68042-26011.21508 29337.12611 40.23854 61.95679 -69.14401
E(xc) -1156.63345 -1154.49409 -1154.32416 0.15729 0.63914 -0.49092
Local -58959.55023 52690.19557-59242.98577 -81.72131 -215.73312 234.27937
n-local 1434.57368 1431.64386 1423.81827 -1.09245 1.51886 -3.27275
augment -205.45542 -211.15501 -209.01406 -0.30488 -1.61203 2.89317
Kinetic 3976.89461 3837.21157 3889.08412 -11.65711 -34.39541 29.07464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.2425124 -13.3159670 4.7986692 -0.0007169 -0.6005968 1.5770062
in kB 9.3258219 -10.1435337 3.6554208 -0.0005461 -0.4575089 1.2012958
external PRESSURE = 0.9459030 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11112 11.77975 0.69597 0.030817 0.031504 -0.024536
0.02863 13.69561 4.77961 -0.118049 -0.019199 -0.035553
1.91330 11.77669 2.17635 -0.034418 -0.016775 -0.001801
1.90972 13.79636 3.41682 0.130350 -0.122049 0.071653
0.00000 6.00516 4.68704 -0.030442 -0.302894 1.002158
1.91578 6.00516 3.44091 0.008986 -0.114513 -0.785545
0.00000 7.85188 0.68394 0.082796 -0.456868 -0.749993
1.91578 7.85188 2.02538 -0.266172 0.464859 -0.077863
0.00000 9.78944 4.73287 0.146756 -0.294385 0.059881
1.91578 9.78944 3.39507 0.140533 -0.284761 0.020209
0.04024 11.72310 6.05125 0.040324 0.012887 -0.005843
0.02302 13.84399 10.20570 -0.034915 -0.071881 -0.062826
1.93271 11.78746 7.48063 -0.051476 0.017287 -0.006219
1.87587 13.80061 8.80921 0.012961 -0.103001 0.035785
1.91578 6.00516 8.85954 -0.526996 0.744918 0.172059
0.00000 7.85188 6.10257 0.027405 0.310223 -0.212730
1.91578 7.85188 7.44401 0.192331 0.150619 -0.243046
0.00000 9.78944 10.15150 0.417459 -0.292809 0.722587
1.91578 9.78944 8.81370 0.011793 0.021591 -0.301128
3.73107 11.71786 0.73384 0.020765 -0.018467 -0.008241
3.88631 13.76568 4.68178 -0.157004 0.101169 0.034516
5.78060 11.72620 2.06223 -0.006886 -0.015988 -0.004959
5.80578 13.66214 3.37316 0.155588 0.048443 -0.043588
3.83155 6.00516 4.68704 -0.203124 0.608148 1.207721
5.74733 6.00516 3.44091 0.268825 -0.638176 -0.487745
3.83155 7.85188 0.68394 0.010761 0.348935 -0.125577
5.74733 7.85188 2.02538 0.116025 0.326947 -0.250138
3.83155 9.78944 4.73287 -0.156567 -0.515358 0.246576
5.74733 9.78944 3.39507 -0.154922 -0.076276 0.017814
3.78782 11.78243 6.00783 0.039396 -0.030136 0.017740
3.71648 13.74198 10.25226 -0.042868 0.193112 0.131254
5.72678 11.67741 7.27118 -0.043983 -0.007884 -0.011087
5.70369 13.30116 9.04532 0.076167 0.074837 -0.028747
3.83155 6.00516 10.10567 -0.018245 -0.699407 1.013455
5.74733 6.00516 8.85954 1.106398 0.581832 -0.573814
5.74733 7.85188 7.44401 -0.199486 -0.148516 0.000191
3.83155 9.78944 10.15150 -0.376085 -0.252916 0.389789
5.74733 9.78944 8.81370 -0.080245 0.365980 -0.705466
2.08719 16.84515 7.92713 0.034802 0.113098 0.029064
3.95818 16.84924 5.42292 0.122186 -0.028058 -0.065905
1.85162 15.21449 7.84794 0.002444 0.034630 -0.045015
4.02601 15.22834 5.53422 -0.009321 -0.064819 -0.022554
7.52642 15.01230 5.79840 -0.023641 0.011533 -0.007800
1.73630 15.16111 2.49897 -0.050053 0.103386 -0.028118
0.08516 15.29194 0.16016 0.047332 0.086026 0.012259
5.82814 15.01502 2.28934 -0.003571 -0.040908 0.033970
3.69092 15.02968 0.51190 0.076821 -0.154211 -0.077732
5.78715 11.76860 9.83479 0.001408 -0.107081 -0.021776
-0.02500 4.59410 5.68116 -0.187240 0.079999 -0.020431
2.07518 4.55981 2.59799 -0.141722 -0.116098 0.255430
1.78691 4.47441 8.20425 -0.250699 -0.295790 0.016018
3.88530 4.86923 5.89429 0.018810 0.037240 0.160771
5.88630 4.43447 2.79256 -0.522914 -0.167342 -0.074619
3.76611 4.59910 0.24968 -0.114680 0.109870 0.268369
6.35873 4.58709 8.23118 -0.180641 -0.150003 0.226404
2.40851 17.48474 6.20576 -0.073240 -0.006168 0.124887
3.96695 21.26276 5.07216 -0.003161 0.003637 0.001370
2.88348 21.31496 4.91077 -0.025552 0.003865 -0.002788
1.54984 17.18968 5.57878 -0.022880 -0.010558 -0.037320
4.40937 22.24801 4.88433 0.007725 0.025426 -0.004304
2.43948 18.58434 6.23915 -0.006381 0.028141 0.005494
4.40472 20.52849 4.38619 0.007727 -0.009952 -0.013740
4.17403 20.96367 6.10652 0.006166 -0.004464 0.024141
0.51988 15.05645 6.52799 0.020937 0.002047 0.040993
2.33737 15.26169 1.71891 0.026471 -0.002423 -0.038360
7.25565 15.34047 1.00807 -0.042457 0.007750 0.067888
5.60509 15.86870 2.72556 0.005923 -0.011322 -0.000961
4.50138 15.06149 1.09150 -0.070980 -0.012711 -0.051740
5.74185 11.81876 10.83202 -0.005024 0.000440 0.020262
7.49573 3.76893 5.17850 -0.016670 0.090494 -0.009452
2.62857 4.56701 1.78910 0.132751 -0.015023 -0.362208
0.93532 4.01916 8.38931 0.134476 0.159356 -0.265614
3.12091 4.69340 6.49206 0.071086 0.040468 -0.262900
5.04590 3.93766 2.66014 0.438140 0.371168 -0.048557
4.22279 3.80602 10.76364 0.018146 -0.012516 -0.097530
6.64753 4.61042 7.28250 0.085726 0.011896 -0.097620
3.64883 17.30779 9.16895 -0.033557 -0.020267 -0.030406
4.02442 17.44520 3.42174 -0.002445 0.001392 0.030716
0.42794 17.76512 8.70246 0.025746 -0.016313 -0.018246
5.61807 17.70582 6.24808 -0.032549 0.003135 -0.009282
-----------------------------------------------------------------------------------
total drift: 0.017560 0.120715 0.012403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8787398932 eV
energy without entropy= -425.9081009863 energy(sigma->0) = -425.88852692
d Force = 0.1112641E-01[ 0.722E-03, 0.215E-01] d Energy = 0.1161293E-01-0.487E-03
d Force =-0.2254405E+02[-0.220E+02,-0.231E+02] d Ewald =-0.2254148E+02-0.257E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9357617E-02 (-0.8008971E-01)
number of electron 304.9999979 magnetization
augmentation part -2.5632635 magnetization
free energy = -0.425888094721E+03 energy without entropy= -0.425917852420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2715463E-02 (-0.3017735E-02)
number of electron 304.9999979 magnetization
augmentation part -2.5634627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8153
0.8153
free energy = -0.425890810184E+03 energy without entropy= -0.425920527153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1576587E-03 (-0.1059497E-03)
number of electron 304.9999979 magnetization
augmentation part -2.5633652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
1.0965 1.0965
free energy = -0.425890652525E+03 energy without entropy= -0.425920440175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3516320E-04 (-0.2484449E-04)
number of electron 304.9999979 magnetization
augmentation part -2.5635016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.8616 1.0048 1.0048
free energy = -0.425890617362E+03 energy without entropy= -0.425920399476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3012654E-05 (-0.1299512E-04)
number of electron 304.9999979 magnetization
augmentation part -2.5635600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.2957 0.9374 0.9475 0.9475
free energy = -0.425890620375E+03 energy without entropy= -0.425920428854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.2072524E-05 (-0.5028568E-05)
number of electron 304.9999979 magnetization
augmentation part -2.5635600 magnetization
free energy = -0.425890622447E+03 energy without entropy= -0.425920431309E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6275 2 -88.8021 3 -88.3992 4 -88.7317 5 -89.0206
6 -88.9879 7 -88.3373 8 -88.4979 9 -88.5917 10 -88.5002
11 -88.5043 12 -88.7817 13 -88.7458 14 -89.1774 15 -89.2957
16 -88.6165 17 -88.6632 18 -88.5285 19 -88.6438 20 -88.6494
21 -89.1072 22 -88.6779 23 -89.0831 24 -89.6477 25 -89.0717
26 -88.5465 27 -88.5660 28 -88.6105 29 -88.6326 30 -88.5690
31 -88.9901 32 -88.5309 33 -88.7819 34 -89.1472 35 -89.3873
36 -88.5751 37 -88.5744 38 -88.6536 39 -90.4718 40 -90.4489
41 -76.4779 42 -76.2064 43 -75.6310 44 -75.3925 45 -75.4751
46 -76.5128 47 -75.8679 48 -76.3583 49 -76.2964 50 -75.7731
51 -76.3543 52 -76.4153 53 -75.9746 54 -76.3176 55 -76.1905
56 -54.0289 57 -53.1266 58 -36.6919 59 -37.8431 60 -36.6816
61 -37.8794 62 -36.6272 63 -36.6703 64 -39.6077 65 -39.0105
66 -39.3067 67 -40.3321 68 -39.4677 69 -40.2771 70 -40.3988
71 -39.5497 72 -40.3235 73 -40.1584 74 -40.1182 75 -40.5310
76 -39.6942 77 -95.9405 78 -96.1755 79 -95.8568 80 -95.8814
E-fermi : 0.7634 XC(G=0): -5.7010 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9196 2.00000
2 -20.7833 2.00000
3 -20.7169 2.00000
4 -20.5603 2.00000
5 -20.5526 2.00000
6 -20.5224 2.00000
7 -20.4917 2.00000
8 -20.2830 2.00000
9 -20.2245 2.00000
10 -20.1638 2.00000
11 -20.1187 2.00000
12 -19.9842 2.00000
13 -19.9064 2.00000
14 -19.8213 2.00000
15 -19.5953 2.00000
16 -16.3225 2.00000
17 -16.1570 2.00000
18 -15.6425 2.00000
19 -15.5547 2.00000
20 -13.0604 2.00000
21 -12.0635 2.00000
22 -11.0399 2.00000
23 -10.6237 2.00000
24 -10.5543 2.00000
25 -10.2865 2.00000
26 -10.0808 2.00000
27 -9.8992 2.00000
28 -9.7246 2.00000
29 -9.7001 2.00000
30 -9.4279 2.00000
31 -9.3778 2.00000
32 -9.2864 2.00000
33 -9.2232 2.00000
34 -9.0982 2.00000
35 -9.0678 2.00000
36 -9.0620 2.00000
37 -8.9391 2.00000
38 -8.9012 2.00000
39 -8.7965 2.00000
40 -8.5775 2.00000
41 -8.4556 2.00000
42 -8.3705 2.00000
43 -8.3417 2.00000
44 -8.3093 2.00000
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46 -8.0119 2.00000
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60 -6.3716 2.00000
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63 -5.9969 2.00000
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66 -5.8027 2.00000
67 -5.7513 2.00000
68 -5.6385 2.00000
69 -5.5342 2.00000
70 -5.4885 2.00000
71 -5.4079 2.00000
72 -5.2780 2.00000
73 -5.1646 2.00000
74 -5.1245 2.00000
75 -5.0889 2.00000
76 -5.0097 2.00000
77 -4.8848 2.00000
78 -4.7323 2.00000
79 -4.6550 2.00000
80 -4.6437 2.00000
81 -4.5638 2.00000
82 -4.5308 2.00000
83 -4.4863 2.00000
84 -4.4752 2.00000
85 -4.4575 2.00000
86 -4.4110 2.00000
87 -4.3687 2.00000
88 -4.3113 2.00000
89 -4.2584 2.00000
90 -4.1493 2.00000
91 -4.1182 2.00000
92 -4.1011 2.00000
93 -4.0100 2.00000
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95 -3.9232 2.00000
96 -3.8704 2.00000
97 -3.8154 2.00000
98 -3.7586 2.00000
99 -3.6834 2.00000
100 -3.6233 2.00000
101 -3.6095 2.00000
102 -3.5238 2.00000
103 -3.4946 2.00000
104 -3.4654 2.00000
105 -3.3925 2.00000
106 -3.3754 2.00000
107 -3.3356 2.00000
108 -3.3195 2.00000
109 -3.2614 2.00000
110 -3.1955 2.00000
111 -3.1569 2.00000
112 -3.0186 2.00000
113 -2.9406 2.00000
114 -2.8811 2.00000
115 -2.8419 2.00000
116 -2.8204 2.00000
117 -2.7453 2.00000
118 -2.7114 2.00000
119 -2.6266 2.00000
120 -2.6150 2.00000
121 -2.6008 2.00000
122 -2.5845 2.00000
123 -2.5454 2.00000
124 -2.5242 2.00000
125 -2.3706 2.00000
126 -2.2578 2.00000
127 -2.2057 2.00000
128 -2.0810 2.00000
129 -1.8499 2.00000
130 -1.7425 2.00000
131 -1.6726 2.00000
132 -1.6049 2.00000
133 -1.5472 2.00000
134 -1.3889 2.00000
135 -1.3736 2.00000
136 -1.2453 2.00000
137 -1.2186 2.00000
138 -1.1732 2.00000
139 -1.0523 2.00000
140 -1.0104 2.00000
141 -0.9568 2.00000
142 -0.8946 2.00000
143 -0.8474 2.00000
144 -0.7687 2.00000
145 -0.6548 2.00000
146 -0.6006 2.00000
147 -0.4885 2.00000
148 -0.2845 2.00000
149 -0.2271 2.00000
150 -0.0209 2.00000
151 0.3397 2.01069
152 0.5633 2.05039
153 0.8908 0.12852
154 1.0132 -0.07075
155 1.2406 -0.00380
156 1.5376 -0.00000
157 1.7597 -0.00000
158 1.8528 -0.00000
159 1.8977 -0.00000
160 1.9958 -0.00000
161 2.0493 -0.00000
162 2.1172 -0.00000
163 2.1921 -0.00000
164 2.2452 -0.00000
165 2.3611 -0.00000
166 2.4165 -0.00000
167 2.5496 -0.00000
168 2.6443 -0.00000
169 2.7314 -0.00000
170 2.8048 -0.00000
171 2.8467 -0.00000
172 2.9588 -0.00000
173 3.0835 -0.00000
174 3.2202 -0.00000
175 3.2881 -0.00000
176 3.3792 -0.00000
177 3.4696 -0.00000
178 3.5377 -0.00000
179 3.6100 -0.00000
180 3.6690 -0.00000
181 3.7289 -0.00000
182 3.7741 -0.00000
183 3.7822 -0.00000
184 3.8518 -0.00000
185 3.9254 -0.00000
186 3.9953 -0.00000
187 4.0557 -0.00000
188 4.1332 -0.00000
189 4.1710 -0.00000
190 4.2063 -0.00000
191 4.2673 -0.00000
192 4.2791 -0.00000
193 4.3849 -0.00000
194 4.4642 -0.00000
195 4.5345 -0.00000
196 4.6075 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9191 2.00000
2 -20.7781 2.00000
3 -20.6964 2.00000
4 -20.5985 2.00000
5 -20.5564 2.00000
6 -20.5026 2.00000
7 -20.4906 2.00000
8 -20.2805 2.00000
9 -20.2274 2.00000
10 -20.1627 2.00000
11 -20.1357 2.00000
12 -19.9851 2.00000
13 -19.9050 2.00000
14 -19.8049 2.00000
15 -19.5980 2.00000
16 -16.3049 2.00000
17 -16.1650 2.00000
18 -15.6810 2.00000
19 -15.5289 2.00000
20 -13.0608 2.00000
21 -12.0634 2.00000
22 -10.6146 2.00000
23 -10.6042 2.00000
24 -10.4714 2.00000
25 -10.2169 2.00000
26 -10.1747 2.00000
27 -10.0310 2.00000
28 -9.8995 2.00000
29 -9.7166 2.00000
30 -9.6401 2.00000
31 -9.4709 2.00000
32 -9.3963 2.00000
33 -9.2964 2.00000
34 -9.2192 2.00000
35 -9.1667 2.00000
36 -9.0963 2.00000
37 -9.0114 2.00000
38 -8.8959 2.00000
39 -8.8793 2.00000
40 -8.7544 2.00000
41 -8.5742 2.00000
42 -8.5024 2.00000
43 -8.3466 2.00000
44 -8.2569 2.00000
45 -8.0463 2.00000
46 -7.9739 2.00000
47 -7.8258 2.00000
48 -7.5660 2.00000
49 -7.4055 2.00000
50 -7.3505 2.00000
51 -7.3194 2.00000
52 -7.2233 2.00000
53 -7.0284 2.00000
54 -6.9072 2.00000
55 -6.7287 2.00000
56 -6.6367 2.00000
57 -6.5023 2.00000
58 -6.3536 2.00000
59 -6.2867 2.00000
60 -6.0798 2.00000
61 -5.9745 2.00000
62 -5.9692 2.00000
63 -5.8923 2.00000
64 -5.7354 2.00000
65 -5.6714 2.00000
66 -5.5459 2.00000
67 -5.5177 2.00000
68 -5.4767 2.00000
69 -5.3627 2.00000
70 -5.3493 2.00000
71 -5.2137 2.00000
72 -5.1793 2.00000
73 -5.0744 2.00000
74 -4.9718 2.00000
75 -4.8340 2.00000
76 -4.8130 2.00000
77 -4.7354 2.00000
78 -4.6764 2.00000
79 -4.6329 2.00000
80 -4.5619 2.00000
81 -4.5372 2.00000
82 -4.5028 2.00000
83 -4.4895 2.00000
84 -4.4778 2.00000
85 -4.4548 2.00000
86 -4.3266 2.00000
87 -4.3134 2.00000
88 -4.2653 2.00000
89 -4.2592 2.00000
90 -4.2411 2.00000
91 -4.1517 2.00000
92 -4.1360 2.00000
93 -4.0250 2.00000
94 -3.9799 2.00000
95 -3.9550 2.00000
96 -3.9210 2.00000
97 -3.8545 2.00000
98 -3.8177 2.00000
99 -3.7873 2.00000
100 -3.6903 2.00000
101 -3.6673 2.00000
102 -3.6463 2.00000
103 -3.5900 2.00000
104 -3.4965 2.00000
105 -3.4689 2.00000
106 -3.4190 2.00000
107 -3.3554 2.00000
108 -3.2870 2.00000
109 -3.2628 2.00000
110 -3.2228 2.00000
111 -3.1736 2.00000
112 -3.0751 2.00000
113 -3.0255 2.00000
114 -2.9868 2.00000
115 -2.9369 2.00000
116 -2.8729 2.00000
117 -2.8122 2.00000
118 -2.8014 2.00000
119 -2.7708 2.00000
120 -2.5862 2.00000
121 -2.5633 2.00000
122 -2.5353 2.00000
123 -2.4609 2.00000
124 -2.4032 2.00000
125 -2.3968 2.00000
126 -2.3557 2.00000
127 -2.2951 2.00000
128 -2.2394 2.00000
129 -2.1822 2.00000
130 -2.0961 2.00000
131 -2.0532 2.00000
132 -1.9841 2.00000
133 -1.8265 2.00000
134 -1.8059 2.00000
135 -1.7335 2.00000
136 -1.6102 2.00000
137 -1.5018 2.00000
138 -1.4639 2.00000
139 -1.3014 2.00000
140 -1.1807 2.00000
141 -1.1673 2.00000
142 -1.0612 2.00000
143 -0.9865 2.00000
144 -0.9187 2.00000
145 -0.8847 2.00000
146 -0.8066 2.00000
147 -0.7334 2.00000
148 -0.6374 2.00000
149 -0.5629 2.00000
150 -0.3997 2.00000
151 -0.2019 2.00000
152 0.1049 2.00003
153 0.5877 2.01513
154 1.0087 -0.07092
155 1.3960 -0.00007
156 1.6307 -0.00000
157 1.6960 -0.00000
158 1.8370 -0.00000
159 2.1636 -0.00000
160 2.2336 -0.00000
161 2.3818 -0.00000
162 2.6077 -0.00000
163 2.7418 -0.00000
164 2.7740 -0.00000
165 2.9330 -0.00000
166 2.9869 -0.00000
167 3.1295 -0.00000
168 3.1734 -0.00000
169 3.2313 -0.00000
170 3.3380 -0.00000
171 3.4276 -0.00000
172 3.4441 -0.00000
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174 3.5702 -0.00000
175 3.6932 -0.00000
176 3.7114 -0.00000
177 3.7391 -0.00000
178 3.7850 -0.00000
179 3.9021 -0.00000
180 3.9447 -0.00000
181 4.0061 -0.00000
182 4.0948 -0.00000
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184 4.2117 -0.00000
185 4.2492 -0.00000
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195 4.7995 -0.00000
196 4.8402 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9195 2.00000
2 -20.7827 2.00000
3 -20.7140 2.00000
4 -20.5695 2.00000
5 -20.5572 2.00000
6 -20.5112 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25413.26825-30728.76962 25833.10067 54.93560 188.10242 -188.67212
Hartree 29385.17522-26012.42124 29337.67144 40.17020 62.21506 -68.60188
E(xc) -1156.62384 -1154.48958 -1154.31587 0.15384 0.64159 -0.48697
Local -58964.37919 52694.85656-59245.02235 -82.01107 -216.81561 231.36484
n-local 1434.53284 1431.53410 1423.93362 -1.11328 1.55087 -3.17650
augment -205.48012 -211.13170 -209.02231 -0.30569 -1.62951 2.85431
Kinetic 3976.68727 3837.54401 3888.82738 -11.55267 -34.67309 28.47026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.5409125 -13.5169771 4.5330748 0.2769270 -0.6082567 1.7519434
in kB 9.5531303 -10.2966545 3.4531023 0.2109511 -0.4633439 1.3345555
external PRESSURE = 0.9031927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.442E+01 0.277E+02 0.421E+02 0.682E+01 -.463E+02 -.621E+02 -.241E+01 0.185E+02 0.199E+02 0.181E-03 -.161E-02 0.882E-03
-.173E+02 0.566E+03 -.286E+02 0.248E+02 -.556E+03 0.618E+02 -.770E+01 -.984E+01 -.332E+02 0.882E-04 0.798E-02 0.997E-03
0.586E+02 0.620E+03 0.236E+02 -.773E+02 -.647E+03 -.864E+01 0.187E+02 0.265E+02 -.148E+02 -.248E-02 -.130E-03 0.851E-02
-.376E+02 0.599E+03 -.167E+02 0.669E+02 -.609E+03 0.260E+00 -.294E+02 0.102E+02 0.164E+02 -.940E-02 -.255E-02 -.128E-02
-.346E+02 0.556E+03 -.262E+02 0.659E+02 -.571E+03 0.266E+02 -.312E+02 0.149E+02 -.259E+00 -.839E-03 0.129E-01 0.153E-01
-.662E+02 0.604E+03 0.713E+02 0.102E+03 -.612E+03 -.765E+02 -.362E+02 0.761E+01 0.519E+01 -.123E-01 -.478E-02 0.273E-02
0.720E+01 0.569E+03 -.198E+02 -.253E+02 -.560E+03 0.466E+02 0.180E+02 -.919E+01 -.267E+02 0.442E-02 0.879E-02 0.631E-02
0.123E+02 0.604E+03 -.853E+02 -.124E+02 -.631E+03 0.107E+03 -.479E-01 0.264E+02 -.217E+02 0.408E-02 0.300E-02 0.782E-02
0.380E+02 -.419E+03 0.286E+02 -.369E+02 0.418E+03 -.278E+02 -.111E+01 0.105E+01 -.760E+00 -.465E-04 -.285E-03 0.119E-02
-.434E+00 -.260E+03 0.136E+02 0.579E+00 0.259E+03 -.137E+02 -.147E+00 0.142E+00 0.920E-01 0.109E-03 -.205E-02 0.936E-04
0.525E+02 -.652E+02 0.117E+02 -.579E+02 0.655E+02 -.125E+02 0.542E+01 -.271E+00 0.821E+00 0.570E-04 -.587E-03 -.775E-05
0.460E+02 -.915E+02 0.396E+02 -.503E+02 0.901E+02 -.428E+02 0.424E+01 0.138E+01 0.310E+01 -.135E-03 -.273E-04 -.853E-07
-.214E+02 -.862E+02 0.113E+02 0.236E+02 0.912E+02 -.122E+02 -.222E+01 -.494E+01 0.944E+00 -.128E-04 -.763E-03 0.428E-04
0.890E+01 -.152E+03 0.263E+01 -.880E+01 0.158E+03 -.250E+01 -.113E+00 -.544E+01 -.125E+00 0.656E-04 -.108E-03 0.156E-03
-.221E+02 -.478E+02 0.393E+02 0.244E+02 0.441E+02 -.427E+02 -.222E+01 0.370E+01 0.346E+01 0.829E-04 -.661E-03 -.796E-04
-.105E+02 -.600E+02 -.487E+02 0.116E+02 0.585E+02 0.539E+02 -.107E+01 0.150E+01 -.519E+01 0.564E-04 -.580E-03 0.360E-04
-.302E+02 -.585E+02 -.461E+02 0.354E+02 0.590E+02 0.521E+02 -.514E+01 -.529E+00 -.591E+01 -.883E-04 0.892E-04 -.470E-04
-.300E+02 -.864E+02 0.501E+02 0.346E+02 0.874E+02 -.562E+02 -.454E+01 -.982E+00 0.613E+01 -.153E-03 0.232E-03 0.300E-03
0.312E+02 -.896E+02 -.562E+02 -.351E+02 0.902E+02 0.632E+02 0.389E+01 -.601E+00 -.692E+01 -.372E-04 0.158E-03 -.351E-04
0.269E+01 -.152E+03 -.248E+02 -.444E+01 0.159E+03 0.281E+02 0.175E+01 -.695E+01 -.332E+01 -.186E-03 0.296E-03 0.141E-03
-.503E+02 -.751E+02 -.277E+02 0.563E+02 0.755E+02 0.321E+02 -.599E+01 -.430E+00 -.440E+01 0.579E-03 0.749E-04 0.294E-03
0.293E+01 -.115E+01 -.704E+02 -.325E+01 0.143E+01 0.772E+02 0.312E+00 -.272E+00 -.674E+01 0.214E-04 -.108E-05 -.324E-03
0.973E+01 0.174E+03 0.398E+02 -.109E+02 -.181E+03 -.439E+02 0.118E+01 0.699E+01 0.405E+01 -.105E-03 0.985E-03 0.106E-03
-.272E+02 0.965E+02 0.579E+02 0.316E+02 -.967E+02 -.647E+02 -.437E+01 0.170E+00 0.656E+01 0.103E-03 0.753E-03 0.484E-04
0.606E+02 0.140E+03 -.249E+02 -.676E+02 -.144E+03 0.261E+02 0.700E+01 0.387E+01 -.139E+01 -.112E-03 0.911E-03 -.263E-03
0.505E+02 0.105E+03 -.423E+02 -.566E+02 -.107E+03 0.471E+02 0.603E+01 0.158E+01 -.496E+01 0.538E-03 0.107E-02 -.601E-05
0.597E+02 0.144E+03 0.155E+02 -.662E+02 -.148E+03 -.168E+02 0.677E+01 0.421E+01 0.124E+01 0.343E-03 0.826E-03 -.150E-03
-.406E+02 0.169E+03 0.260E+02 0.444E+02 -.175E+03 -.287E+02 -.384E+01 0.679E+01 0.260E+01 0.216E-04 0.149E-02 0.456E-03
-.101E+02 0.930E+02 0.546E+02 0.124E+02 -.930E+02 -.618E+02 -.219E+01 0.349E-01 0.723E+01 0.301E-04 0.608E-03 0.221E-03
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.220E+01 -.669E+00 -.189E+01 -.120E-02 -.111E-02 -.121E-02
-.703E+00 -.756E+03 0.171E+03 0.298E+00 0.757E+03 -.174E+03 0.403E+00 -.122E+01 0.270E+01 0.101E-02 -.151E-02 0.972E-03
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.238E+01 -.123E+01 -.121E+01 0.106E-02 -.161E-04 -.115E-02
-.128E+03 -.727E+03 -.414E+02 0.130E+03 0.728E+03 0.427E+02 -.246E+01 -.108E+01 -.134E+01 -.168E-02 -.184E-02 -.149E-02
-----------------------------------------------------------------------------------------------
0.129E+02 -.324E+02 0.904E+01 0.114E-12 0.136E-11 0.206E-12 -.129E+02 0.325E+02 -.906E+01 -.131E-01 0.533E-01 0.392E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11131 11.77984 0.69603 0.026646 0.029198 -0.025689
0.02797 13.69553 4.77940 -0.100831 -0.015458 -0.024211
1.91324 11.77657 2.17635 -0.030697 -0.016413 -0.002286
1.91034 13.79560 3.41759 0.105873 -0.085985 0.043896
0.00000 6.00516 4.68704 -0.028624 -0.286051 0.995276
1.91578 6.00516 3.44091 0.008189 -0.121663 -0.781296
0.00000 7.85188 0.68394 0.082302 -0.458132 -0.751235
1.91578 7.85188 2.02538 -0.266315 0.462932 -0.079451
0.00000 9.78944 4.73287 0.147210 -0.294300 0.061101
1.91578 9.78944 3.39507 0.141156 -0.285709 0.021681
0.04049 11.72304 6.05148 0.034489 0.012970 -0.010186
0.02295 13.84346 10.20546 -0.028450 -0.049478 -0.045729
1.93254 11.78751 7.48066 -0.045003 0.013723 -0.006410
1.87594 13.79986 8.80958 0.014578 -0.076491 0.024304
1.91578 6.00516 8.85954 -0.539044 0.682446 0.151123
0.00000 7.85188 6.10257 0.025133 0.311165 -0.213574
1.91578 7.85188 7.44401 0.193661 0.150549 -0.243283
0.00000 9.78944 10.15150 0.418091 -0.292118 0.723924
1.91578 9.78944 8.81370 0.010028 0.021253 -0.300465
3.73122 11.71769 0.73389 0.020578 -0.013620 -0.011069
3.88534 13.76616 4.68197 -0.128024 0.081607 0.027246
5.78059 11.72612 2.06228 -0.004425 -0.012525 -0.003452
5.80670 13.66254 3.37321 0.128886 0.035546 -0.039912
3.83155 6.00516 4.68704 -0.203045 0.603258 1.220438
5.74733 6.00516 3.44091 0.267107 -0.666026 -0.494326
3.83155 7.85188 0.68394 0.008803 0.350883 -0.127851
5.74733 7.85188 2.02538 0.117695 0.326187 -0.251924
3.83155 9.78944 4.73287 -0.156304 -0.517435 0.246445
5.74733 9.78944 3.39507 -0.155783 -0.076530 0.019127
3.78811 11.78224 6.00803 0.034651 -0.026046 0.015117
3.71623 13.74349 10.25328 -0.030366 0.131535 0.084919
5.72667 11.67739 7.27123 -0.037929 -0.006245 -0.007900
5.70432 13.30184 9.04527 0.060889 0.054627 -0.019923
3.83155 6.00516 10.10567 -0.019522 -0.691150 1.012558
5.74733 6.00516 8.85954 1.108408 0.582388 -0.569790
5.74733 7.85188 7.44401 -0.199630 -0.148549 -0.000048
3.83155 9.78944 10.15150 -0.375826 -0.252752 0.390071
5.74733 9.78944 8.81370 -0.080184 0.366067 -0.703400
2.08741 16.84593 7.92727 0.020802 0.081453 0.025784
3.95917 16.84899 5.42252 0.083317 -0.030758 -0.045711
1.85141 15.21477 7.84775 0.003462 0.026828 -0.032679
4.02599 15.22774 5.53434 -0.007985 -0.042594 -0.017354
7.52626 15.01231 5.79840 -0.011245 0.009747 0.004603
1.73595 15.16193 2.49893 -0.034214 0.068098 -0.014701
0.08573 15.29218 0.16030 0.032335 0.069149 0.021487
5.82805 15.01477 2.28966 -0.003983 -0.025341 0.027788
3.69133 15.02863 0.51132 0.056588 -0.105680 -0.051908
5.78706 11.76794 9.83492 -0.001606 -0.081896 -0.020881
-0.02449 4.59518 5.68145 -0.191765 0.074277 -0.006740
2.07519 4.55767 2.60115 -0.045232 -0.108744 0.110884
1.78497 4.47186 8.20436 -0.050479 -0.130980 0.001537
3.88518 4.87337 5.89888 0.075077 0.064032 0.100846
5.88288 4.43206 2.79490 -0.257083 0.025425 -0.025164
3.76730 4.60043 0.25197 -0.044074 -0.012766 0.219326
6.36151 4.58683 8.23434 -0.148177 -0.147461 0.095821
2.40803 17.48454 6.20651 -0.051306 -0.003774 0.086814
3.96683 21.26316 5.07228 -0.002322 0.003138 0.001466
2.88318 21.31529 4.91096 -0.020283 0.003548 -0.001929
1.54971 17.18947 5.57836 -0.014252 -0.008054 -0.027209
4.40924 22.24861 4.88444 0.005240 0.020202 -0.003264
2.43956 18.58436 6.23888 -0.007574 0.022538 0.006055
4.40470 20.52887 4.38611 0.005301 -0.006106 -0.010239
4.17410 20.96397 6.10677 0.004775 -0.002746 0.018411
0.52009 15.05647 6.52838 0.008425 0.000661 0.025376
2.33756 15.26176 1.71879 0.014099 -0.004219 -0.024667
7.25561 15.34049 1.00855 -0.028723 0.004924 0.045436
5.60496 15.86864 2.72575 0.007670 -0.016033 -0.003645
4.50075 15.06155 1.09113 -0.049920 -0.011744 -0.036666
5.74200 11.81936 10.83247 -0.004403 -0.002379 0.008608
7.49417 3.77096 5.17828 -0.017519 0.075138 -0.012548
2.62989 4.56570 1.78840 0.039029 -0.018449 -0.224526
0.93361 4.02251 8.37948 -0.050574 0.062662 -0.220699
3.12171 4.70097 6.49617 0.015060 0.021179 -0.221128
5.04742 3.94342 2.65247 0.173631 0.211572 -0.086830
4.22757 3.80704 10.76255 -0.054313 0.099149 -0.043630
6.64741 4.60968 7.28138 0.051978 0.010251 0.022822
3.64854 17.30755 9.16861 -0.021054 -0.015393 -0.021005
4.02444 17.44496 3.42195 -0.001049 0.002082 0.024381
0.42814 17.76531 8.70214 0.019086 -0.011632 -0.013311
5.61791 17.70554 6.24791 -0.021109 0.007033 -0.004828
-----------------------------------------------------------------------------------
total drift: 0.022591 0.118823 0.014367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8906224473 eV
energy without entropy= -425.9204313086 energy(sigma->0) = -425.90055873
d Force = 0.1189005E-01[ 0.884E-02, 0.149E-01] d Energy = 0.1188255E-01 0.750E-05
d Force =-0.1356393E+01[-0.135E+01,-0.136E+01] d Ewald =-0.1356479E+01 0.858E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011883 1 .order -0.011890 -0.014941 -0.008839
(g-gl).g = 0.280E-01 g.g = 0.930E-01 gl.gl = 0.103E+00
g(Force) = 0.930E-01 g(Stress)= 0.000E+00 ortho = 0.242E-02
gamma = 0.27210
trial = 0.15947
opt step = 0.39051 (harmonic = 0.39051) maximal distance =0.01855294
next E = -425.897033 (d E = -0.01829)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1061956E-02 (-0.1677992E+00)
number of electron 305.0000013 magnetization
augmentation part -2.5639033 magnetization
free energy = -0.425891682331E+03 energy without entropy= -0.425922056767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5709471E-02 (-0.6336053E-02)
number of electron 305.0000012 magnetization
augmentation part -2.5641414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
0.8221
free energy = -0.425897391802E+03 energy without entropy= -0.425927693050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3176274E-03 (-0.2173822E-03)
number of electron 305.0000012 magnetization
augmentation part -2.5639961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
1.1064 1.1064
free energy = -0.425897074175E+03 energy without entropy= -0.425927487976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6464516E-04 (-0.5406709E-04)
number of electron 305.0000012 magnetization
augmentation part -2.5642939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.8387 1.0149 1.0149
free energy = -0.425897009529E+03 energy without entropy= -0.425927416750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1626783E-04 (-0.2717522E-04)
number of electron 305.0000012 magnetization
augmentation part -2.5643887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
2.3041 0.9278 0.9521 0.9521
free energy = -0.425897025797E+03 energy without entropy= -0.425927468948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8112602E-05 (-0.9759347E-05)
number of electron 305.0000012 magnetization
augmentation part -2.5643887 magnetization
free energy = -0.425897033910E+03 energy without entropy= -0.425927477297E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6285 2 -88.8036 3 -88.4011 4 -88.7347 5 -89.0238
6 -88.9889 7 -88.3370 8 -88.5007 9 -88.5935 10 -88.5021
11 -88.5065 12 -88.7829 13 -88.7480 14 -89.1787 15 -89.3010
16 -88.6187 17 -88.6655 18 -88.5294 19 -88.6454 20 -88.6503
21 -89.1087 22 -88.6790 23 -89.0849 24 -89.6529 25 -89.0783
26 -88.5491 27 -88.5697 28 -88.6113 29 -88.6345 30 -88.5705
31 -88.9926 32 -88.5332 33 -88.7849 34 -89.1511 35 -89.3905
36 -88.5767 37 -88.5759 38 -88.6553 39 -90.4673 40 -90.4545
41 -76.4677 42 -76.2116 43 -75.6291 44 -75.3870 45 -75.4712
46 -76.5189 47 -75.8886 48 -76.3562 49 -76.3085 50 -75.7688
51 -76.3416 52 -76.4160 53 -75.9748 54 -76.3267 55 -76.1900
56 -54.0279 57 -53.1285 58 -36.6906 59 -37.8360 60 -36.6796
61 -37.8749 62 -36.6266 63 -36.6690 64 -39.5952 65 -39.0052
66 -39.2946 67 -40.3367 68 -39.4971 69 -40.2697 70 -40.4110
71 -39.4842 72 -40.3834 73 -40.1829 74 -40.2317 75 -40.4849
76 -39.6490 77 -95.9470 78 -96.1843 79 -95.8573 80 -95.8901
E-fermi : 0.7634 XC(G=0): -5.6973 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9120 2.00000
2 -20.7921 2.00000
3 -20.7245 2.00000
4 -20.5678 2.00000
5 -20.5451 2.00000
6 -20.5296 2.00000
7 -20.4781 2.00000
8 -20.2745 2.00000
9 -20.2307 2.00000
10 -20.2060 2.00000
11 -20.1453 2.00000
12 -19.9546 2.00000
13 -19.8990 2.00000
14 -19.8115 2.00000
15 -19.5865 2.00000
16 -16.3325 2.00000
17 -16.1643 2.00000
18 -15.6526 2.00000
19 -15.5595 2.00000
20 -13.0547 2.00000
21 -12.0619 2.00000
22 -11.0417 2.00000
23 -10.6212 2.00000
24 -10.5567 2.00000
25 -10.2888 2.00000
26 -10.0798 2.00000
27 -9.8982 2.00000
28 -9.7258 2.00000
29 -9.7042 2.00000
30 -9.4316 2.00000
31 -9.3766 2.00000
32 -9.2895 2.00000
33 -9.2214 2.00000
34 -9.0931 2.00000
35 -9.0700 2.00000
36 -9.0638 2.00000
37 -8.9377 2.00000
38 -8.8993 2.00000
39 -8.7986 2.00000
40 -8.5784 2.00000
41 -8.4646 2.00000
42 -8.3736 2.00000
43 -8.3405 2.00000
44 -8.3082 2.00000
45 -8.1540 2.00000
46 -8.0129 2.00000
47 -7.6704 2.00000
48 -7.6582 2.00000
49 -7.5658 2.00000
50 -7.4025 2.00000
51 -7.2783 2.00000
52 -7.1932 2.00000
53 -7.1669 2.00000
54 -6.9274 2.00000
55 -6.6923 2.00000
56 -6.6121 2.00000
57 -6.5218 2.00000
58 -6.4736 2.00000
59 -6.4125 2.00000
60 -6.3735 2.00000
61 -6.2315 2.00000
62 -6.1055 2.00000
63 -5.9982 2.00000
64 -5.9541 2.00000
65 -5.8384 2.00000
66 -5.7988 2.00000
67 -5.7507 2.00000
68 -5.6369 2.00000
69 -5.5386 2.00000
70 -5.4927 2.00000
71 -5.4082 2.00000
72 -5.2773 2.00000
73 -5.1673 2.00000
74 -5.1269 2.00000
75 -5.0928 2.00000
76 -5.0100 2.00000
77 -4.8874 2.00000
78 -4.7345 2.00000
79 -4.6549 2.00000
80 -4.6442 2.00000
81 -4.5659 2.00000
82 -4.5317 2.00000
83 -4.4859 2.00000
84 -4.4760 2.00000
85 -4.4571 2.00000
86 -4.4141 2.00000
87 -4.3711 2.00000
88 -4.3130 2.00000
89 -4.2625 2.00000
90 -4.1540 2.00000
91 -4.1202 2.00000
92 -4.1036 2.00000
93 -4.0103 2.00000
94 -3.9663 2.00000
95 -3.9248 2.00000
96 -3.8735 2.00000
97 -3.8178 2.00000
98 -3.7588 2.00000
99 -3.6874 2.00000
100 -3.6224 2.00000
101 -3.6096 2.00000
102 -3.5272 2.00000
103 -3.4992 2.00000
104 -3.4703 2.00000
105 -3.3946 2.00000
106 -3.3789 2.00000
107 -3.3368 2.00000
108 -3.3240 2.00000
109 -3.2609 2.00000
110 -3.1966 2.00000
111 -3.1596 2.00000
112 -3.0201 2.00000
113 -2.9461 2.00000
114 -2.8869 2.00000
115 -2.8415 2.00000
116 -2.8219 2.00000
117 -2.7468 2.00000
118 -2.7107 2.00000
119 -2.6300 2.00000
120 -2.6166 2.00000
121 -2.6034 2.00000
122 -2.5863 2.00000
123 -2.5459 2.00000
124 -2.5294 2.00000
125 -2.3724 2.00000
126 -2.2592 2.00000
127 -2.2074 2.00000
128 -2.0821 2.00000
129 -1.8520 2.00000
130 -1.7442 2.00000
131 -1.6737 2.00000
132 -1.6060 2.00000
133 -1.5493 2.00000
134 -1.3916 2.00000
135 -1.3760 2.00000
136 -1.2484 2.00000
137 -1.2202 2.00000
138 -1.1770 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25418.86988-30734.45783 25835.13425 55.67292 189.67663 -184.12069
Hartree 29387.35556-26014.19166 29338.50060 40.06003 62.58636 -67.81484
E(xc) -1156.60905 -1154.48176 -1154.30240 0.14869 0.64500 -0.48109
Local -58971.33667 52701.65597-59248.04237 -82.36601 -218.38648 227.09507
n-local 1434.48516 1431.37350 1424.10105 -1.13931 1.59882 -3.03970
augment -205.51587 -211.09726 -209.03508 -0.30638 -1.65505 2.79732
Kinetic 3976.40362 3838.03834 3888.44019 -11.38808 -35.06982 27.58446
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0131168 -13.8002013 4.1567230 0.6818653 -0.6045410 2.0205346
in kB 9.9128354 -10.5124026 3.1664137 0.5194158 -0.4605135 1.5391568
external PRESSURE = 0.8556155 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.371E+02 0.145E+02 -.232E+02 0.379E+02 -.145E+02 0.235E+02 -.801E+00 0.599E-01 -.333E+00 -.244E-03 0.435E-03 -.647E-04
-.194E+01 -.560E+02 0.369E+02 0.281E+01 0.552E+02 -.382E+02 -.950E+00 0.796E+00 0.127E+01 -.246E-03 0.258E-03 -.325E-03
0.157E+01 0.179E+02 -.146E+02 -.177E+01 -.181E+02 0.140E+02 0.176E+00 0.215E+00 0.567E+00 0.218E-03 0.213E-03 0.460E-03
0.179E+00 -.575E+02 -.404E+02 -.470E+00 0.577E+02 0.419E+02 0.365E+00 -.272E+00 -.154E+01 0.382E-03 0.625E-03 -.530E-05
-.609E+01 0.203E+03 0.370E+02 0.561E+01 -.201E+03 -.395E+02 0.450E+00 -.250E+01 0.345E+01 -.508E-03 0.246E-02 0.374E-03
0.140E+02 0.203E+03 -.190E+02 -.141E+02 -.202E+03 0.195E+02 0.487E-01 -.126E+01 -.122E+01 -.184E-02 0.265E-02 -.540E-03
-.181E+01 0.225E+03 0.202E+02 0.198E+01 -.225E+03 -.200E+02 -.837E-01 -.109E+01 -.929E+00 -.589E-04 0.138E-02 0.264E-03
0.784E+01 0.178E+03 0.858E+01 -.850E+01 -.178E+03 -.827E+01 0.398E+00 0.703E+00 -.390E+00 -.288E-03 0.203E-02 -.341E-03
-.101E+01 0.101E+03 -.578E+01 0.133E+01 -.101E+03 0.520E+01 -.172E+00 -.361E+00 0.639E+00 -.424E-04 0.943E-03 0.129E-03
-.272E+01 0.105E+03 -.743E+01 0.326E+01 -.105E+03 0.804E+01 -.404E+00 -.372E+00 -.588E+00 0.600E-03 0.140E-02 0.580E-03
-.474E+01 0.200E+02 0.269E+01 0.392E+01 -.193E+02 -.321E+01 0.853E+00 -.723E+00 0.507E+00 0.580E-04 0.135E-03 -.241E-03
-.107E+01 -.971E+02 0.406E+02 0.810E+00 0.965E+02 -.416E+02 0.241E+00 0.510E+00 0.959E+00 -.343E-03 0.299E-03 0.857E-04
-.420E+01 0.169E+02 0.616E+01 0.425E+01 -.173E+02 -.686E+01 -.853E-01 0.347E+00 0.688E+00 0.107E-05 0.169E-03 -.352E-03
-.471E+01 -.561E+02 -.207E+02 0.367E+01 0.537E+02 0.262E+02 0.106E+01 0.237E+01 -.550E+01 0.199E-04 0.223E-03 0.192E-03
0.230E+02 0.197E+03 -.539E+02 -.209E+02 -.195E+03 0.555E+02 -.262E+01 -.220E+01 -.147E+01 0.308E-04 0.509E-02 0.356E-03
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-.254E+02 0.166E+03 0.131E+02 0.248E+02 -.167E+03 -.134E+02 0.807E+00 0.128E+01 0.752E-01 0.114E-03 0.156E-02 -.238E-03
-.268E+02 0.137E+03 -.345E+01 0.266E+02 -.137E+03 0.300E+01 0.672E+00 0.114E+00 0.118E+01 -.888E-04 0.108E-02 0.448E-04
-.241E+01 0.110E+03 0.156E+02 0.210E+01 -.111E+03 -.143E+02 0.316E+00 0.664E+00 -.162E+01 0.158E-03 0.958E-03 -.445E-04
0.334E+02 0.243E+02 -.242E+02 -.345E+02 -.239E+02 0.240E+02 0.119E+01 -.399E+00 0.208E+00 0.247E-03 0.353E-03 0.174E-03
0.415E+01 -.381E+02 0.141E+02 -.487E+01 0.357E+02 -.186E+02 0.629E+00 0.243E+01 0.453E+01 -.168E-03 0.729E-03 0.375E-04
-.734E+00 0.239E+02 -.360E+02 0.126E+01 -.238E+02 0.365E+02 -.525E+00 -.587E-01 -.458E+00 -.149E-03 0.321E-03 0.129E-03
-.983E+01 -.579E+02 -.416E+02 0.930E+01 0.555E+02 0.453E+02 0.623E+00 0.243E+01 -.374E+01 0.357E-05 0.829E-03 -.694E-04
0.964E+00 0.184E+03 0.267E+02 -.230E+01 -.187E+03 -.310E+02 0.114E+01 0.312E+01 0.561E+01 0.628E-03 0.366E-02 0.121E-02
0.230E+01 0.197E+03 0.132E+01 -.155E+01 -.196E+03 0.900E+00 -.487E+00 -.176E+01 -.272E+01 0.121E-02 0.357E-02 -.192E-03
0.145E+01 0.181E+03 0.468E+00 -.140E+01 -.181E+03 -.673E+00 -.428E-01 0.587E+00 0.743E-01 0.274E-04 0.168E-02 -.133E-03
-.730E+01 0.185E+03 0.684E+01 0.771E+01 -.185E+03 -.694E+01 -.293E+00 0.509E+00 -.155E+00 0.336E-03 0.137E-02 -.148E-03
0.968E+00 0.125E+03 -.264E+02 -.130E+01 -.124E+03 0.246E+02 0.181E+00 -.159E+01 0.200E+01 0.721E-04 0.130E-02 0.408E-03
0.303E+01 0.106E+03 -.108E+02 -.357E+01 -.106E+03 0.115E+02 0.387E+00 0.441E-01 -.726E+00 -.599E-03 0.126E-02 0.606E-03
0.536E+01 0.171E+02 0.337E+01 -.432E+01 -.175E+02 -.313E+01 -.102E+01 0.460E+00 -.227E+00 -.647E-05 -.412E-03 -.747E-03
0.753E+01 -.969E+02 0.583E+02 -.680E+01 0.948E+02 -.596E+02 -.744E+00 0.221E+01 0.126E+01 0.368E-03 0.509E-03 0.839E-04
0.400E+01 0.777E+01 0.445E+02 -.428E+01 -.840E+01 -.442E+02 0.257E+00 0.629E+00 -.302E+00 -.120E-03 0.170E-03 -.199E-03
0.649E+01 -.211E+03 0.829E+02 -.579E+01 0.211E+03 -.813E+02 -.663E+00 0.505E+00 -.163E+01 0.216E-03 0.136E-03 0.385E-03
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0.413E+01 0.210E+03 -.581E+02 -.580E+01 -.207E+03 0.572E+02 0.278E+01 -.240E+01 0.340E+00 0.248E-03 0.135E-02 -.351E-03
0.273E+02 0.171E+03 0.163E+02 -.260E+02 -.171E+03 -.153E+02 -.150E+01 -.130E+00 -.998E+00 -.797E-04 0.172E-02 -.486E-03
0.260E+02 0.130E+03 0.150E+01 -.257E+02 -.130E+03 -.231E+01 -.724E+00 -.760E-01 0.121E+01 0.977E-04 0.896E-03 0.154E-03
0.297E+01 0.157E+03 0.402E+02 -.275E+01 -.159E+03 -.408E+02 -.298E+00 0.225E+01 -.854E-01 -.179E-03 0.123E-02 0.175E-05
0.334E+01 -.408E+03 -.358E+02 -.251E+01 0.408E+03 0.306E+02 -.823E+00 -.449E-01 0.514E+01 0.910E-03 0.753E-03 0.478E-03
-.117E+02 -.400E+03 0.226E+02 0.680E+01 0.399E+03 -.192E+02 0.487E+01 0.119E+01 -.341E+01 0.159E-02 0.245E-03 -.677E-03
0.103E+02 -.297E+03 0.998E+00 -.132E+02 0.289E+03 -.166E+02 0.295E+01 0.765E+01 0.156E+02 -.225E-03 0.270E-02 -.122E-02
-.348E+02 -.286E+03 -.510E+02 0.385E+02 0.278E+03 0.678E+02 -.371E+01 0.810E+01 -.168E+02 0.743E-03 -.188E-02 -.683E-03
0.664E+02 -.386E+03 0.778E+01 -.947E+02 0.409E+03 -.163E+02 0.283E+02 -.226E+02 0.854E+01 -.192E-02 0.123E-02 -.562E-03
0.656E+02 -.470E+03 -.113E+02 -.911E+02 0.492E+03 0.217E+02 0.254E+02 -.226E+02 -.104E+02 -.647E-03 0.572E-02 -.100E-02
0.134E+00 -.511E+03 0.164E+02 0.200E+02 0.537E+03 -.327E+02 -.201E+02 -.263E+02 0.163E+02 0.178E-02 0.274E-02 0.126E-02
-.476E+02 -.402E+03 0.367E+02 0.570E+02 0.391E+03 -.661E+02 -.949E+01 0.110E+02 0.294E+02 -.129E-02 -.247E-04 0.134E-02
0.191E+02 -.444E+03 0.231E+02 -.455E+02 0.466E+03 -.264E+02 0.264E+02 -.216E+02 0.336E+01 0.285E-02 -.431E-02 -.380E-02
-.430E+01 0.276E+02 0.421E+02 0.667E+01 -.462E+02 -.621E+02 -.238E+01 0.185E+02 0.199E+02 0.278E-03 -.254E-02 0.127E-02
-.173E+02 0.566E+03 -.286E+02 0.250E+02 -.556E+03 0.618E+02 -.786E+01 -.980E+01 -.332E+02 -.121E-03 0.126E-01 0.134E-02
0.582E+02 0.620E+03 0.240E+02 -.766E+02 -.647E+03 -.927E+01 0.185E+02 0.266E+02 -.148E+02 -.367E-02 0.122E-02 0.123E-01
-.387E+02 0.599E+03 -.177E+02 0.688E+02 -.609E+03 0.178E+01 -.298E+02 0.102E+02 0.159E+02 -.132E-01 -.102E-02 -.232E-02
-.350E+02 0.556E+03 -.260E+02 0.664E+02 -.570E+03 0.263E+02 -.313E+02 0.149E+02 -.298E+00 -.861E-03 0.199E-01 0.229E-01
-.671E+02 0.604E+03 0.698E+02 0.104E+03 -.612E+03 -.742E+02 -.364E+02 0.773E+01 0.442E+01 -.171E-01 -.538E-02 0.346E-02
0.730E+01 0.570E+03 -.196E+02 -.252E+02 -.561E+03 0.464E+02 0.180E+02 -.899E+01 -.267E+02 0.699E-02 0.136E-01 0.889E-02
0.121E+02 0.604E+03 -.852E+02 -.118E+02 -.631E+03 0.107E+03 -.376E+00 0.264E+02 -.217E+02 0.588E-02 0.553E-02 0.112E-01
0.379E+02 -.419E+03 0.288E+02 -.368E+02 0.417E+03 -.279E+02 -.109E+01 0.106E+01 -.802E+00 -.823E-04 -.482E-03 0.171E-02
-.432E+00 -.260E+03 0.136E+02 0.576E+00 0.259E+03 -.137E+02 -.145E+00 0.139E+00 0.918E-01 0.197E-03 -.342E-02 0.747E-04
0.525E+02 -.652E+02 0.117E+02 -.579E+02 0.654E+02 -.125E+02 0.542E+01 -.270E+00 0.819E+00 0.112E-03 -.972E-03 -.244E-04
0.460E+02 -.915E+02 0.397E+02 -.502E+02 0.901E+02 -.428E+02 0.423E+01 0.138E+01 0.310E+01 -.193E-03 -.436E-04 -.853E-07
-.213E+02 -.862E+02 0.113E+02 0.236E+02 0.911E+02 -.122E+02 -.222E+01 -.493E+01 0.944E+00 -.220E-04 -.129E-02 0.582E-04
0.887E+01 -.152E+03 0.270E+01 -.876E+01 0.158E+03 -.258E+01 -.117E+00 -.544E+01 -.118E+00 0.102E-03 -.193E-03 0.212E-03
-.221E+02 -.478E+02 0.393E+02 0.243E+02 0.441E+02 -.427E+02 -.222E+01 0.370E+01 0.346E+01 0.119E-03 -.104E-02 -.117E-03
-.105E+02 -.600E+02 -.487E+02 0.116E+02 0.585E+02 0.539E+02 -.107E+01 0.150E+01 -.518E+01 0.883E-04 -.944E-03 0.167E-04
-.301E+02 -.585E+02 -.460E+02 0.353E+02 0.590E+02 0.519E+02 -.512E+01 -.528E+00 -.590E+01 -.741E-04 0.144E-03 -.169E-04
-.300E+02 -.863E+02 0.500E+02 0.346E+02 0.873E+02 -.562E+02 -.453E+01 -.973E+00 0.612E+01 -.330E-03 0.359E-03 0.556E-03
0.312E+02 -.896E+02 -.561E+02 -.351E+02 0.902E+02 0.630E+02 0.388E+01 -.596E+00 -.690E+01 -.199E-04 0.247E-03 -.800E-04
0.270E+01 -.152E+03 -.247E+02 -.444E+01 0.159E+03 0.281E+02 0.175E+01 -.694E+01 -.332E+01 -.267E-03 0.477E-03 0.215E-03
-.504E+02 -.753E+02 -.279E+02 0.564E+02 0.757E+02 0.323E+02 -.601E+01 -.444E+00 -.442E+01 0.991E-03 0.140E-03 0.542E-03
0.291E+01 -.131E+01 -.704E+02 -.322E+01 0.159E+01 0.771E+02 0.309E+00 -.285E+00 -.673E+01 0.386E-04 -.229E-04 -.549E-03
0.100E+02 0.174E+03 0.399E+02 -.112E+02 -.181E+03 -.440E+02 0.121E+01 0.699E+01 0.406E+01 -.193E-03 0.162E-02 0.135E-03
-.266E+02 0.964E+02 0.574E+02 0.308E+02 -.966E+02 -.638E+02 -.427E+01 0.160E+00 0.643E+01 0.256E-03 0.132E-02 -.550E-04
0.615E+02 0.140E+03 -.240E+02 -.690E+02 -.144E+03 0.251E+02 0.722E+01 0.392E+01 -.131E+01 -.136E-03 0.165E-02 -.439E-03
0.507E+02 0.105E+03 -.425E+02 -.569E+02 -.106E+03 0.474E+02 0.609E+01 0.155E+01 -.501E+01 0.965E-03 0.182E-02 -.642E-04
0.606E+02 0.144E+03 0.169E+02 -.678E+02 -.149E+03 -.185E+02 0.702E+01 0.430E+01 0.142E+01 0.587E-03 0.144E-02 -.267E-03
-.406E+02 0.168E+03 0.261E+02 0.443E+02 -.174E+03 -.287E+02 -.380E+01 0.666E+01 0.258E+01 0.106E-03 0.241E-02 0.676E-03
-.948E+01 0.931E+02 0.542E+02 0.116E+02 -.931E+02 -.611E+02 -.211E+01 0.415E-01 0.712E+01 0.499E-05 0.107E-02 0.399E-03
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.218E+01 -.661E+00 -.188E+01 -.189E-02 -.164E-02 -.189E-02
-.645E+00 -.756E+03 0.172E+03 0.237E+00 0.758E+03 -.174E+03 0.408E+00 -.122E+01 0.269E+01 0.147E-02 -.204E-02 0.138E-02
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.237E+01 -.122E+01 -.120E+01 0.163E-02 -.329E-03 -.172E-02
-.128E+03 -.727E+03 -.415E+02 0.130E+03 0.728E+03 0.428E+02 -.245E+01 -.107E+01 -.133E+01 -.250E-02 -.269E-02 -.224E-02
-----------------------------------------------------------------------------------------------
0.135E+02 -.326E+02 0.108E+02 0.568E-13 -.682E-12 0.291E-12 -.135E+02 0.326E+02 -.108E+02 -.168E-01 0.944E-01 0.550E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11160 11.77996 0.69611 0.020803 0.026005 -0.027347
0.02700 13.69542 4.77910 -0.077428 -0.010625 -0.008672
1.91315 11.77640 2.17635 -0.025182 -0.015759 -0.002952
1.91124 13.79450 3.41870 0.073755 -0.035375 0.001386
0.00000 6.00516 4.68704 -0.025908 -0.261448 0.985399
1.91578 6.00516 3.44091 0.007210 -0.132868 -0.775637
0.00000 7.85188 0.68394 0.081726 -0.459880 -0.753063
1.91578 7.85188 2.02538 -0.266382 0.460323 -0.081737
0.00000 9.78944 4.73287 0.148030 -0.294053 0.062870
1.91578 9.78944 3.39507 0.142229 -0.286873 0.023826
0.04086 11.72296 6.05181 0.026058 0.014532 -0.015331
0.02284 13.84267 10.20510 -0.018515 -0.019012 -0.020653
1.93229 11.78758 7.48072 -0.035461 0.008669 -0.006650
1.87604 13.79879 8.81011 0.018563 -0.040092 0.007592
1.91578 6.00516 8.85954 -0.556595 0.593455 0.121513
0.00000 7.85188 6.10257 0.021993 0.312645 -0.214769
1.91578 7.85188 7.44401 0.195768 0.150604 -0.243571
0.00000 9.78944 10.15150 0.419189 -0.290997 0.725882
1.91578 9.78944 8.81370 0.007630 0.020902 -0.299494
3.73145 11.71744 0.73395 0.018721 -0.005099 -0.014023
3.88395 13.76685 4.68223 -0.089499 0.052307 0.018698
5.78058 11.72599 2.06234 -0.000668 -0.007402 -0.001277
5.80804 13.66311 3.37328 0.087938 0.014962 -0.032138
3.83155 6.00516 4.68704 -0.202847 0.595715 1.239610
5.74733 6.00516 3.44091 0.264674 -0.705544 -0.503248
3.83155 7.85188 0.68394 0.006105 0.353817 -0.131083
5.74733 7.85188 2.02538 0.120264 0.325218 -0.254388
3.83155 9.78944 4.73287 -0.155759 -0.520361 0.246379
5.74733 9.78944 3.39507 -0.156927 -0.076771 0.021062
3.78852 11.78196 6.00833 0.024820 -0.020180 0.010713
3.71587 13.74568 10.25475 -0.009414 0.041935 0.019109
5.72652 11.67736 7.27131 -0.028994 -0.003742 -0.003313
5.70524 13.30283 9.04520 0.035999 0.023981 -0.008455
3.83155 6.00516 10.10567 -0.021374 -0.679438 1.011572
5.74733 6.00516 8.85954 1.111828 0.582372 -0.564265
5.74733 7.85188 7.44401 -0.199714 -0.148402 -0.000452
3.83155 9.78944 10.15150 -0.375344 -0.252438 0.390449
5.74733 9.78944 8.81370 -0.079952 0.366211 -0.700451
2.08773 16.84706 7.92746 -0.000105 0.038427 0.021114
3.96059 16.84864 5.42194 0.026804 -0.040136 -0.016433
1.85110 15.21518 7.84748 0.004823 0.016278 -0.015466
4.02595 15.22688 5.53452 -0.005846 -0.010323 -0.009733
7.52602 15.01232 5.79842 0.006823 0.007548 0.022264
1.73544 15.16313 2.49886 -0.010370 0.017846 0.003955
0.08654 15.29254 0.16051 0.010536 0.044498 0.035277
5.82793 15.01440 2.29013 -0.004544 -0.002573 0.018790
3.69193 15.02711 0.51049 0.027309 -0.034365 -0.013708
5.78693 11.76698 9.83511 -0.005817 -0.044982 -0.018965
-0.02376 4.59675 5.68186 -0.198589 0.066080 0.012545
2.07520 4.55456 2.60574 0.090233 -0.094807 -0.091829
1.78217 4.46815 8.20452 0.247769 0.104196 -0.015111
3.88501 4.87938 5.90553 0.155754 0.101289 0.011402
5.87793 4.42857 2.79828 0.145227 0.304355 0.059747
3.76902 4.60236 0.25529 0.058377 -0.187099 0.145658
6.36554 4.58647 8.23893 -0.105535 -0.141324 -0.090235
2.40734 17.48426 6.20760 -0.020499 0.000482 0.032678
3.96666 21.26374 5.07246 -0.000936 0.003325 0.001991
2.88276 21.31575 4.91124 -0.012555 0.003271 -0.000668
1.54952 17.18915 5.57775 -0.001748 -0.004382 -0.012519
4.40904 22.24949 4.88459 0.001732 0.012804 -0.001775
2.43968 18.58439 6.23848 -0.009156 0.014652 0.006925
4.40467 20.52942 4.38599 0.001979 -0.000421 -0.005249
4.17420 20.96440 6.10713 0.002891 -0.000093 0.010206
0.52038 15.05649 6.52894 -0.009497 -0.001192 0.002930
2.33784 15.26187 1.71861 -0.003883 -0.006629 -0.004656
7.25554 15.34051 1.00925 -0.008540 0.001062 0.012755
5.60478 15.86855 2.72603 0.010383 -0.022817 -0.007530
4.49985 15.06165 1.09059 -0.018954 -0.010014 -0.014488
5.74222 11.82024 10.83312 -0.003336 -0.006408 -0.008624
7.49192 3.77389 5.17795 -0.018547 0.053610 -0.016523
2.63181 4.56378 1.78740 -0.091804 -0.023944 -0.030735
0.93112 4.02736 8.36524 -0.325454 -0.076285 -0.162161
3.12287 4.71195 6.50213 -0.066602 -0.006008 -0.159940
5.04962 3.95175 2.64134 -0.225079 -0.022694 -0.157791
4.23449 3.80852 10.76098 -0.158834 0.257657 0.034741
6.64723 4.60861 7.27976 0.006014 0.008249 0.194497
3.64812 17.30719 9.16812 -0.002732 -0.008204 -0.005965
4.02448 17.44461 3.42225 0.000454 0.004202 0.014728
0.42845 17.76558 8.70169 0.009529 -0.004558 -0.006073
5.61768 17.70515 6.24766 -0.005009 0.012135 0.000885
-----------------------------------------------------------------------------------
total drift: 0.018229 0.105442 0.016206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.8970339098 eV
energy without entropy= -425.9274772972 energy(sigma->0) = -425.90718171
d Force = 0.6505729E-02[ 0.206E-03, 0.128E-01] d Energy = 0.6411462E-02 0.943E-04
d Force =-0.1946735E+01[-0.194E+01,-0.196E+01] d Ewald =-0.1947003E+01 0.268E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6233665E-02 (-0.4555472E-01)
number of electron 305.0000031 magnetization
augmentation part -2.5655946 magnetization
free energy = -0.425903259462E+03 energy without entropy= -0.425934215077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1375125E-02 (-0.1487199E-02)
number of electron 305.0000031 magnetization
augmentation part -2.5661051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
0.8718
free energy = -0.425904634587E+03 energy without entropy= -0.425935404711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6435924E-04 (-0.2830293E-04)
number of electron 305.0000031 magnetization
augmentation part -2.5654832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
1.0723 1.5947
free energy = -0.425904570228E+03 energy without entropy= -0.425935470285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1405679E-05 (-0.2942001E-04)
number of electron 305.0000031 magnetization
augmentation part -2.5659219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
1.7714 0.9880 0.7886
free energy = -0.425904571633E+03 energy without entropy= -0.425935462340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4063739E-05 (-0.5556256E-05)
number of electron 305.0000031 magnetization
augmentation part -2.5659219 magnetization
free energy = -0.425904575697E+03 energy without entropy= -0.425935492266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -88.9915 7 -88.3370 8 -88.5031 9 -88.5944 10 -88.5033
11 -88.5076 12 -88.7845 13 -88.7489 14 -89.1797 15 -89.3026
16 -88.6196 17 -88.6663 18 -88.5298 19 -88.6458 20 -88.6507
21 -89.1095 22 -88.6793 23 -89.0854 24 -89.6545 25 -89.0770
26 -88.5505 27 -88.5695 28 -88.6120 29 -88.6350 30 -88.5712
31 -88.9947 32 -88.5347 33 -88.7874 34 -89.1548 35 -89.3940
36 -88.5784 37 -88.5765 38 -88.6563 39 -90.4634 40 -90.4579
41 -76.4612 42 -76.2166 43 -75.6270 44 -75.3843 45 -75.4681
46 -76.5229 47 -75.8997 48 -76.3560 49 -76.3127 50 -75.7629
51 -76.3382 52 -76.4193 53 -75.9825 54 -76.3238 55 -76.1895
56 -54.0263 57 -53.1301 58 -36.6893 59 -37.8303 60 -36.6782
61 -37.8703 62 -36.6258 63 -36.6680 64 -39.5907 65 -39.0017
66 -39.2888 67 -40.3440 68 -39.5174 69 -40.2648 70 -40.4169
71 -39.4675 72 -40.3448 73 -40.1861 74 -40.2249 75 -40.5088
76 -39.6536 77 -95.9506 78 -96.1895 79 -95.8578 80 -95.8942
E-fermi : 0.7635 XC(G=0): -5.6971 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25421.48926-30738.18873 25837.77602 55.47593 191.13079 -181.42660
Hartree 29389.17397-26016.20629 29340.07635 40.12999 62.76150 -67.36253
E(xc) -1156.58658 -1154.46618 -1154.28313 0.14598 0.64632 -0.48180
Local -58975.71579 52707.12464-59252.16663 -82.43143 -219.67500 224.43359
n-local 1434.55562 1431.34719 1424.19684 -1.08144 1.64225 -2.85543
augment -205.53507 -211.08924 -209.05542 -0.30010 -1.67417 2.76460
Kinetic 3976.14217 3838.22562 3888.20325 -11.33130 -35.31748 27.09798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8840660 -13.8925046 4.1077717 0.6076285 -0.4857866 2.1698131
in kB 9.8145300 -10.5827153 3.1291247 0.4628654 -0.3700515 1.6528707
external PRESSURE = 0.7869798 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.509E+02 0.105E+03 -.424E+02 -.571E+02 -.106E+03 0.472E+02 0.611E+01 0.154E+01 -.499E+01 0.640E-03 0.907E-03 -.146E-02
0.604E+02 0.144E+03 0.175E+02 -.676E+02 -.148E+03 -.192E+02 0.700E+01 0.427E+01 0.149E+01 0.431E-03 0.145E-02 0.215E-03
-.408E+02 0.168E+03 0.265E+02 0.446E+02 -.175E+03 -.291E+02 -.384E+01 0.669E+01 0.264E+01 -.879E-03 0.363E-02 0.111E-02
-.946E+01 0.931E+02 0.542E+02 0.116E+02 -.931E+02 -.612E+02 -.211E+01 0.325E-01 0.712E+01 -.507E-04 0.809E-03 0.108E-02
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.217E+01 -.655E+00 -.186E+01 -.123E-03 0.140E-03 0.102E-02
-.610E+00 -.756E+03 0.172E+03 0.200E+00 0.758E+03 -.174E+03 0.410E+00 -.122E+01 0.268E+01 0.212E-02 0.910E-04 -.230E-03
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.236E+01 -.121E+01 -.119E+01 0.901E-03 0.129E-02 -.182E-03
-.128E+03 -.727E+03 -.415E+02 0.130E+03 0.728E+03 0.429E+02 -.243E+01 -.107E+01 -.133E+01 -.203E-02 0.555E-04 -.133E-02
-----------------------------------------------------------------------------------------------
0.137E+02 -.328E+02 0.119E+02 0.853E-13 0.682E-12 -.853E-13 -.137E+02 0.328E+02 -.119E+02 0.739E-02 0.699E-01 -.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11193 11.78027 0.69588 0.013371 0.021461 -0.025864
0.02580 13.69526 4.77888 -0.045189 0.000023 0.003494
1.91286 11.77616 2.17632 -0.016374 -0.014435 -0.005890
1.91238 13.79365 3.41921 0.036069 0.000937 -0.022204
0.00000 6.00516 4.68704 -0.028324 -0.242267 0.979063
1.91578 6.00516 3.44091 0.009267 -0.164204 -0.786822
0.00000 7.85188 0.68394 0.080710 -0.460393 -0.753335
1.91578 7.85188 2.02538 -0.266577 0.458728 -0.083216
0.00000 9.78944 4.73287 0.148342 -0.293450 0.064292
1.91578 9.78944 3.39507 0.142777 -0.287897 0.025750
0.04128 11.72306 6.05181 0.013605 0.012036 -0.015432
0.02261 13.84213 10.20474 -0.005844 0.014233 0.002168
1.93183 11.78770 7.48067 -0.024108 0.003292 -0.006588
1.87627 13.79791 8.81042 0.016996 -0.010438 -0.005261
1.91578 6.00516 8.85954 -0.560635 0.575501 0.119166
0.00000 7.85188 6.10257 0.021874 0.313279 -0.215577
1.91578 7.85188 7.44401 0.197211 0.152947 -0.242856
0.00000 9.78944 10.15150 0.420852 -0.290691 0.726739
1.91578 9.78944 8.81370 0.005601 0.021614 -0.299905
3.73173 11.71728 0.73384 0.013554 0.000281 -0.012562
3.88243 13.76769 4.68253 -0.044063 0.021924 0.006213
5.78057 11.72586 2.06236 0.003989 -0.003590 -0.001320
5.80951 13.66352 3.37299 0.043753 0.001061 -0.020612
3.83155 6.00516 4.68704 -0.199393 0.602204 1.235096
5.74733 6.00516 3.44091 0.262768 -0.667731 -0.489457
3.83155 7.85188 0.68394 0.005827 0.354443 -0.131747
5.74733 7.85188 2.02538 0.120960 0.325772 -0.254017
3.83155 9.78944 4.73287 -0.155353 -0.522676 0.246312
5.74733 9.78944 3.39507 -0.157638 -0.076520 0.021236
3.78896 11.78164 6.00857 0.011731 -0.012533 0.006133
3.71562 13.74708 10.25561 0.005423 -0.017050 -0.023897
5.72616 11.67731 7.27131 -0.019371 -0.002874 -0.001802
5.70601 13.30351 9.04508 0.015204 0.001192 -0.002315
3.83155 6.00516 10.10567 -0.024550 -0.702253 1.036845
5.74733 6.00516 8.85954 1.120449 0.561981 -0.565978
5.74733 7.85188 7.44401 -0.200056 -0.148759 -0.000927
3.83155 9.78944 10.15150 -0.375577 -0.253202 0.389930
5.74733 9.78944 8.81370 -0.080183 0.366092 -0.698348
2.08787 16.84795 7.92776 -0.011079 0.003818 0.014360
3.96150 16.84808 5.42152 -0.007505 -0.025797 0.003095
1.85101 15.21552 7.84721 0.006209 0.006490 -0.000031
4.02588 15.22639 5.53450 -0.004530 0.005791 0.000068
7.52598 15.01240 5.79864 0.004882 0.000716 0.017054
1.73510 15.16384 2.49887 0.008315 -0.015460 0.013128
0.08701 15.29314 0.16095 0.000933 0.013340 0.026028
5.82783 15.01420 2.29053 0.000550 0.001163 0.003209
3.69247 15.02608 0.50998 -0.001698 0.012748 0.005178
5.78682 11.76610 9.83501 -0.008169 -0.015578 -0.016597
-0.02540 4.59811 5.68216 -0.193480 0.056914 0.021612
2.07611 4.55222 2.60689 0.110760 -0.059344 -0.111271
1.78337 4.46752 8.20444 0.142144 0.055258 0.008489
3.88647 4.88309 5.90863 0.157414 0.103236 0.003391
5.87715 4.43002 2.80040 0.117699 0.243223 0.036343
3.77037 4.60137 0.25823 0.015026 -0.063042 0.144638
6.36630 4.58490 8.24010 -0.113008 -0.117695 -0.077422
2.40683 17.48413 6.20841 0.001893 0.003279 -0.002536
3.96658 21.26403 5.07256 -0.001207 0.004071 0.002019
2.88244 21.31600 4.91136 -0.005489 0.003092 0.000662
1.54941 17.18896 5.57736 0.005944 -0.001699 -0.002041
4.40897 22.25001 4.88464 -0.001362 0.006528 -0.000333
2.43965 18.58455 6.23836 -0.009636 0.006683 0.006656
4.40467 20.52967 4.38589 -0.000709 0.003973 -0.001215
4.17428 20.96459 6.10740 0.001249 0.002074 0.003687
0.52042 15.05649 6.52922 -0.009613 -0.002187 0.000620
2.33792 15.26186 1.71849 -0.016404 -0.007277 0.009051
7.25542 15.34053 1.00969 -0.001376 -0.000807 0.001489
5.60480 15.86828 2.72608 0.008612 -0.013898 -0.002915
4.49925 15.06159 1.09021 0.008247 -0.008428 0.005025
5.74229 11.82057 10.83333 -0.002114 -0.009452 -0.020285
7.49073 3.77574 5.17764 -0.019947 0.042137 -0.017230
2.63176 4.56269 1.78664 -0.113957 -0.026205 0.004839
0.92677 4.02878 8.35723 -0.218118 -0.014106 -0.178935
3.12273 4.71683 6.50322 -0.073093 -0.014160 -0.148771
5.04837 3.95528 2.63477 -0.190600 -0.002917 -0.154440
4.23602 3.81175 10.76062 -0.112006 0.161343 0.005543
6.64720 4.60821 7.28096 0.004065 0.007519 0.184539
3.64790 17.30695 9.16784 0.009163 -0.003974 0.004261
4.02450 17.44449 3.42254 0.001159 0.004862 0.008347
0.42868 17.76566 8.70143 0.000809 0.002365 0.000658
5.61752 17.70509 6.24755 0.002925 0.013360 0.003529
-----------------------------------------------------------------------------------
total drift: 0.026962 0.094286 0.009999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9045756970 eV
energy without entropy= -425.9354922660 energy(sigma->0) = -425.91488122
d Force = 0.7510216E-02[ 0.650E-02, 0.852E-02] d Energy = 0.7541787E-02-0.316E-04
d Force =-0.1530277E+01[-0.152E+01,-0.154E+01] d Ewald =-0.1530258E+01-0.185E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007542 1 .order -0.007510 -0.008516 -0.006504
(g-gl).g = 0.470E-01 g.g = 0.410E-01 gl.gl = 0.930E-01
g(Force) = 0.410E-01 g(Stress)= 0.000E+00 ortho = 0.890E-03
gamma = 0.50524
trial = 0.20568
opt step = 0.82272 (harmonic = 0.87044) maximal distance =0.01950991
next E = -425.915055 (d E = -0.01802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1325683E-02 (-0.4097298E+00)
number of electron 305.0000092 magnetization
augmentation part -2.5693613 magnetization
free energy = -0.425903245950E+03 energy without entropy= -0.425935592487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1247342E-01 (-0.1349332E-01)
number of electron 305.0000091 magnetization
augmentation part -2.5710621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
0.8585
free energy = -0.425915719367E+03 energy without entropy= -0.425947544610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6361642E-03 (-0.2514217E-03)
number of electron 305.0000091 magnetization
augmentation part -2.5692177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
1.0754 1.5947
free energy = -0.425915083203E+03 energy without entropy= -0.425947288105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6409469E-04 (-0.3032178E-03)
number of electron 305.0000092 magnetization
augmentation part -2.5709621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.7398 0.9916 0.7585
free energy = -0.425915019108E+03 energy without entropy= -0.425947221832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1389522E-04 (-0.5507479E-04)
number of electron 305.0000092 magnetization
augmentation part -2.5712122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.2234 0.8368 0.9695 0.9695
free energy = -0.425915005213E+03 energy without entropy= -0.425947254593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2450132E-04 (-0.4183075E-04)
number of electron 305.0000092 magnetization
augmentation part -2.5704284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.3468 0.9667 0.9667 0.7897 0.7897
free energy = -0.425915029714E+03 energy without entropy= -0.425947216597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1394820E-04 (-0.4158086E-05)
number of electron 305.0000092 magnetization
augmentation part -2.5704516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.4424 0.9998 0.9998 1.1305 1.1305 0.7042
free energy = -0.425915043662E+03 energy without entropy= -0.425947287677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1996228E-04 (-0.2536137E-05)
number of electron 305.0000092 magnetization
augmentation part -2.5704700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.5791 1.3877 1.3877 0.9225 0.9225 0.7885 0.6905
free energy = -0.425915063625E+03 energy without entropy= -0.425947282118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 9) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1765096E-04 (-0.5217794E-06)
number of electron 305.0000092 magnetization
augmentation part -2.5704519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
2.5874 1.7941 0.8996 0.8996 1.0611 0.9650 0.9650 0.6726
free energy = -0.425915081276E+03 energy without entropy= -0.425947315994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 10) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1184074E-04 (-0.2538051E-06)
number of electron 305.0000092 magnetization
augmentation part -2.5704837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.7022 1.7719 0.9707 0.9707 1.0864 1.0864 1.0882 0.8645 0.6712
free energy = -0.425915093116E+03 energy without entropy= -0.425947323845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 11) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1248682E-04 (-0.3906751E-06)
number of electron 305.0000092 magnetization
augmentation part -2.5704807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.7097 1.8623 1.2690 1.2690 0.9280 0.9280 1.0009 1.0009 0.8529 0.6560
free energy = -0.425915105603E+03 energy without entropy= -0.425947336198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 12) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1144402E-04 (-0.1752817E-06)
number of electron 305.0000092 magnetization
augmentation part -2.5704685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
3.0426 2.2116 2.2116 0.9900 0.9900 1.0666 1.0666 0.9940 0.8997 0.8997
0.6643
free energy = -0.425915117047E+03 energy without entropy= -0.425947347134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1429859E-04 (-0.1683256E-06)
number of electron 305.0000092 magnetization
augmentation part -2.5704666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
3.6713 2.5574 2.0066 1.1075 1.1075 0.9342 0.9342 0.9887 0.9887 0.9988
0.6616 0.7761
free energy = -0.425915131346E+03 energy without entropy= -0.425947362319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 14) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4158999E-05 (-0.1105970E-06)
number of electron 305.0000092 magnetization
augmentation part -2.5704666 magnetization
free energy = -0.425915135505E+03 energy without entropy= -0.425947367266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6322 2 -88.8064 3 -88.4069 4 -88.7405 5 -89.0268
6 -89.0007 7 -88.3380 8 -88.5109 9 -88.5981 10 -88.5075
11 -88.5117 12 -88.7900 13 -88.7525 14 -89.1833 15 -89.3084
16 -88.6237 17 -88.6695 18 -88.5319 19 -88.6478 20 -88.6525
21 -89.1122 22 -88.6809 23 -89.0878 24 -89.6614 25 -89.0746
26 -88.5560 27 -88.5704 28 -88.6131 29 -88.6372 30 -88.5735
31 -89.0014 32 -88.5399 33 -88.7958 34 -89.1671 35 -89.4059
36 -88.5840 37 -88.5795 38 -88.6604 39 -90.4517 40 -90.4688
41 -76.4342 42 -76.2374 43 -75.6209 44 -75.3731 45 -75.4564
46 -76.5363 47 -75.9415 48 -76.3542 49 -76.3315 50 -75.7508
51 -76.3259 52 -76.4306 53 -76.0023 54 -76.3237 55 -76.1960
56 -54.0212 57 -53.1343 58 -36.6853 59 -37.8126 60 -36.6736
61 -37.8560 62 -36.6238 63 -36.6648 64 -39.5770 65 -38.9915
66 -39.2713 67 -40.3676 68 -39.5824 69 -40.2507 70 -40.4388
71 -39.4188 72 -40.2280 73 -40.1950 74 -40.2000 75 -40.5787
76 -39.6698 77 -95.9624 78 -96.2053 79 -95.8602 80 -95.9071
E-fermi : 0.7631 XC(G=0): -5.7026 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8943 2.00000
2 -20.8251 2.00000
3 -20.7095 2.00000
4 -20.5940 2.00000
5 -20.5688 2.00000
6 -20.5004 2.00000
7 -20.4367 2.00000
8 -20.2800 2.00000
9 -20.2647 2.00000
10 -20.2297 2.00000
11 -20.2202 2.00000
12 -19.9054 2.00000
13 -19.8799 2.00000
14 -19.7810 2.00000
15 -19.5609 2.00000
16 -16.3557 2.00000
17 -16.1838 2.00000
18 -15.6741 2.00000
19 -15.5735 2.00000
20 -13.0329 2.00000
21 -12.0561 2.00000
22 -11.0450 2.00000
23 -10.6145 2.00000
24 -10.5594 2.00000
25 -10.2883 2.00000
26 -10.0773 2.00000
27 -9.8958 2.00000
28 -9.7273 2.00000
29 -9.7061 2.00000
30 -9.4474 2.00000
31 -9.3729 2.00000
32 -9.2892 2.00000
33 -9.2186 2.00000
34 -9.0898 2.00000
35 -9.0736 2.00000
36 -9.0567 2.00000
37 -8.9339 2.00000
38 -8.8758 2.00000
39 -8.8083 2.00000
40 -8.5783 2.00000
41 -8.4837 2.00000
42 -8.3867 2.00000
43 -8.3322 2.00000
44 -8.2990 2.00000
45 -8.1462 2.00000
46 -8.0163 2.00000
47 -7.6753 2.00000
48 -7.6644 2.00000
49 -7.5746 2.00000
50 -7.4071 2.00000
51 -7.2842 2.00000
52 -7.1956 2.00000
53 -7.1711 2.00000
54 -6.9342 2.00000
55 -6.6943 2.00000
56 -6.6170 2.00000
57 -6.5204 2.00000
58 -6.4765 2.00000
59 -6.4204 2.00000
60 -6.3779 2.00000
61 -6.2301 2.00000
62 -6.1141 2.00000
63 -6.0023 2.00000
64 -5.9564 2.00000
65 -5.8432 2.00000
66 -5.7941 2.00000
67 -5.7479 2.00000
68 -5.6317 2.00000
69 -5.5494 2.00000
70 -5.5057 2.00000
71 -5.4112 2.00000
72 -5.2812 2.00000
73 -5.1756 2.00000
74 -5.1339 2.00000
75 -5.1028 2.00000
76 -5.0124 2.00000
77 -4.8931 2.00000
78 -4.7454 2.00000
79 -4.6555 2.00000
80 -4.6379 2.00000
81 -4.5715 2.00000
82 -4.5338 2.00000
83 -4.4837 2.00000
84 -4.4770 2.00000
85 -4.4554 2.00000
86 -4.4225 2.00000
87 -4.3792 2.00000
88 -4.3181 2.00000
89 -4.2729 2.00000
90 -4.1683 2.00000
91 -4.1277 2.00000
92 -4.1120 2.00000
93 -4.0179 2.00000
94 -3.9670 2.00000
95 -3.9362 2.00000
96 -3.8843 2.00000
97 -3.8238 2.00000
98 -3.7637 2.00000
99 -3.6985 2.00000
100 -3.6248 2.00000
101 -3.6162 2.00000
102 -3.5383 2.00000
103 -3.5080 2.00000
104 -3.4820 2.00000
105 -3.3988 2.00000
106 -3.3875 2.00000
107 -3.3380 2.00000
108 -3.3353 2.00000
109 -3.2535 2.00000
110 -3.1968 2.00000
111 -3.1650 2.00000
112 -3.0260 2.00000
113 -2.9594 2.00000
114 -2.9003 2.00000
115 -2.8391 2.00000
116 -2.8258 2.00000
117 -2.7502 2.00000
118 -2.7083 2.00000
119 -2.6392 2.00000
120 -2.6187 2.00000
121 -2.6100 2.00000
122 -2.5911 2.00000
123 -2.5483 2.00000
124 -2.5372 2.00000
125 -2.3785 2.00000
126 -2.2613 2.00000
127 -2.2112 2.00000
128 -2.0855 2.00000
129 -1.8587 2.00000
130 -1.7492 2.00000
131 -1.6758 2.00000
132 -1.6098 2.00000
133 -1.5557 2.00000
134 -1.3996 2.00000
135 -1.3806 2.00000
136 -1.2542 2.00000
137 -1.2243 2.00000
138 -1.1831 2.00000
139 -1.0602 2.00000
140 -1.0146 2.00000
141 -0.9645 2.00000
142 -0.9062 2.00000
143 -0.8548 2.00000
144 -0.7690 2.00000
145 -0.6590 2.00000
146 -0.6047 2.00000
147 -0.4961 2.00000
148 -0.2922 2.00000
149 -0.2338 2.00000
150 -0.0291 2.00000
151 0.3314 2.00927
152 0.5576 2.05550
153 0.8955 0.10819
154 1.0051 -0.07085
155 1.2331 -0.00441
156 1.5313 -0.00000
157 1.7501 -0.00000
158 1.8468 -0.00000
159 1.8843 -0.00000
160 1.9913 -0.00000
161 2.0418 -0.00000
162 2.1088 -0.00000
163 2.1865 -0.00000
164 2.2366 -0.00000
165 2.3544 -0.00000
166 2.4115 -0.00000
167 2.5449 -0.00000
168 2.6374 -0.00000
169 2.7251 -0.00000
170 2.7944 -0.00000
171 2.8388 -0.00000
172 2.9538 -0.00000
173 3.0759 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25429.11355-30749.39177 25845.87064 54.81082 195.41647 -173.37255
Hartree 29394.32877-26021.90492 29344.54265 40.32057 63.27588 -66.00405
E(xc) -1156.51153 -1154.41151 -1154.21653 0.13774 0.64909 -0.48461
Local -58988.36987 52723.21782-59264.34064 -82.57098 -223.50972 216.44999
n-local 1434.77466 1431.26460 1424.46417 -0.91584 1.77841 -2.31931
augment -205.58272 -211.05951 -209.11354 -0.27957 -1.73123 2.66687
Kinetic 3975.42892 3838.83223 3887.47757 -11.13469 -36.02933 25.63488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.5422624 -14.0925763 4.0448127 0.3680367 -0.1504227 2.5712166
in kB 9.5541586 -10.7351214 3.0811652 0.2803546 -0.1145856 1.9586427
external PRESSURE = 0.6334008 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.370E+02 0.144E+02 -.232E+02 0.378E+02 -.144E+02 0.235E+02 -.823E+00 0.451E-01 -.331E+00 -.339E-04 -.561E-04 -.397E-04
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-----------------------------------------------------------------------------------------------
0.142E+02 -.333E+02 0.150E+02 -.568E-13 0.205E-11 0.156E-12 -.142E+02 0.334E+02 -.150E+02 0.271E-03 0.532E-02 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11294 11.78121 0.69518 -0.006711 0.009806 -0.024161
0.02219 13.69479 4.77822 0.049421 0.026500 0.038260
1.91198 11.77546 2.17624 0.010394 -0.010674 -0.014474
1.91579 13.79112 3.42075 -0.075822 0.103376 -0.087446
0.00000 6.00516 4.68704 -0.035408 -0.183750 0.959527
1.91578 6.00516 3.44091 0.017589 -0.259036 -0.819064
0.00000 7.85188 0.68394 0.077642 -0.462157 -0.754316
1.91578 7.85188 2.02538 -0.267003 0.453674 -0.087601
0.00000 9.78944 4.73287 0.149415 -0.292102 0.068317
1.91578 9.78944 3.39507 0.143944 -0.291934 0.031295
0.04254 11.72338 6.05179 -0.023144 0.006500 -0.015896
0.02192 13.84051 10.20364 0.029498 0.116212 0.068986
1.93044 11.78805 7.48055 0.008508 -0.014445 -0.007931
1.87696 13.79526 8.81136 0.010988 0.082633 -0.046041
1.91578 6.00516 8.85954 -0.572705 0.521017 0.111377
0.00000 7.85188 6.10257 0.021652 0.314612 -0.217946
1.91578 7.85188 7.44401 0.201757 0.159510 -0.240663
0.00000 9.78944 10.15150 0.425749 -0.290027 0.729258
1.91578 9.78944 8.81370 -0.000475 0.023277 -0.301347
3.73259 11.71679 0.73351 -0.000723 0.014141 -0.008628
3.87788 13.77018 4.68345 0.089447 -0.069002 -0.032925
5.78054 11.72546 2.06240 0.018225 0.005471 -0.000574
5.81393 13.66474 3.37213 -0.082086 -0.041956 0.013267
3.83155 6.00516 4.68704 -0.188259 0.621472 1.222715
5.74733 6.00516 3.44091 0.255297 -0.552054 -0.446575
3.83155 7.85188 0.68394 0.005206 0.355969 -0.133911
5.74733 7.85188 2.02538 0.123216 0.326874 -0.252865
3.83155 9.78944 4.73287 -0.154056 -0.529706 0.245547
5.74733 9.78944 3.39507 -0.159082 -0.076586 0.021664
3.79026 11.78066 6.00928 -0.024097 0.006438 -0.007994
3.71485 13.75128 10.25817 0.046631 -0.185339 -0.145163
5.72508 11.67715 7.27131 0.019547 0.000340 0.003990
5.70833 13.30556 9.04473 -0.039454 -0.067064 0.020623
3.83155 6.00516 10.10567 -0.033857 -0.769424 1.112758
5.74733 6.00516 8.85954 1.146941 0.499984 -0.570344
5.74733 7.85188 7.44401 -0.201028 -0.150092 -0.002540
3.83155 9.78944 10.15150 -0.375920 -0.255622 0.388117
5.74733 9.78944 8.81370 -0.080730 0.366130 -0.691660
2.08831 16.85062 7.92866 -0.042773 -0.099136 -0.005063
3.96422 16.84641 5.42025 -0.121156 0.020192 0.064393
1.85073 15.21655 7.84638 0.010081 -0.023538 0.041901
4.02566 15.22493 5.53445 -0.000299 0.055224 0.025908
7.52587 15.01264 5.79932 -0.001681 -0.018832 0.000911
1.73411 15.16599 2.49889 0.057902 -0.108122 0.043455
0.08843 15.29495 0.16227 -0.023951 -0.073732 -0.005031
5.82753 15.01362 2.29171 0.013688 0.015270 -0.042523
3.69408 15.02301 0.50845 -0.075332 0.151843 0.069605
5.78647 11.76347 9.83470 -0.015636 0.066672 -0.013664
-0.03032 4.60219 5.68309 -0.178545 0.024321 0.045217
2.07881 4.54521 2.61035 0.166350 0.042210 -0.170091
1.78696 4.46563 8.20420 -0.186962 -0.084160 0.066144
3.89088 4.89421 5.91795 0.155074 0.109254 -0.019792
5.87479 4.43438 2.80675 0.001979 0.055326 -0.039666
3.77443 4.59840 0.26704 -0.115851 0.303837 0.149834
6.36859 4.58020 8.24360 -0.133907 -0.049944 -0.043662
2.40528 17.48376 6.21085 0.068756 0.013270 -0.110645
3.96632 21.26491 5.07285 -0.002269 0.005738 0.001500
2.88149 21.31673 4.91171 0.015863 0.001975 0.004566
1.54911 17.18840 5.57616 0.028314 0.005570 0.029026
4.40876 22.25157 4.88480 -0.010338 -0.012472 0.003767
2.43954 18.58502 6.23803 -0.010843 -0.016616 0.005882
4.40469 20.53040 4.38557 -0.008516 0.016457 0.010663
4.17450 20.96517 6.10819 -0.003505 0.008067 -0.015903
0.52055 15.05649 6.53007 -0.008700 -0.005234 -0.005166
2.33818 15.26181 1.71811 -0.051726 -0.008558 0.046256
7.25507 15.34060 1.01101 0.018600 -0.006329 -0.028170
5.60486 15.86749 2.72622 0.003956 0.010892 0.010046
4.49746 15.06142 1.08905 0.081945 -0.003836 0.058297
5.74248 11.82156 10.83396 0.001445 -0.019000 -0.051967
7.48714 3.78129 5.17670 -0.024152 0.011244 -0.016995
2.63161 4.55939 1.78437 -0.177486 -0.035185 0.109267
0.91373 4.03306 8.33318 0.117482 0.170448 -0.217320
3.12231 4.73146 6.50650 -0.087798 -0.036325 -0.117452
5.04464 3.96585 2.61507 -0.065094 0.068167 -0.135799
4.24063 3.82142 10.75953 0.029994 -0.124625 -0.085655
6.64714 4.60701 7.28456 -0.002688 0.004267 0.156999
3.64724 17.30623 9.16700 0.045165 0.010817 0.035533
4.02456 17.44414 3.42339 0.004176 0.004394 -0.009903
0.42937 17.76589 8.70063 -0.026721 0.022462 0.019143
5.61706 17.70491 6.24724 0.024654 0.014758 0.010521
-----------------------------------------------------------------------------------
total drift: 0.043761 0.092274 0.002169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9151355047 eV
energy without entropy= -425.9473672664 energy(sigma->0) = -425.92587943
d Force = 0.1032782E-01[ 0.114E-02, 0.195E-01] d Energy = 0.1055981E-01-0.232E-03
d Force =-0.4516430E+01[-0.446E+01,-0.457E+01] d Ewald =-0.4515895E+01-0.536E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6379278E-02 (-0.9538346E-01)
number of electron 305.0000119 magnetization
augmentation part -2.5715313 magnetization
free energy = -0.425921510624E+03 energy without entropy= -0.425954519479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2695466E-02 (-0.2947647E-02)
number of electron 305.0000119 magnetization
augmentation part -2.5709906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
0.8418
free energy = -0.425924206089E+03 energy without entropy= -0.425956957265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1006213E-03 (-0.5803282E-04)
number of electron 305.0000119 magnetization
augmentation part -2.5705341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
1.2436 1.2436
free energy = -0.425924105468E+03 energy without entropy= -0.425957002019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2580897E-04 (-0.3008655E-04)
number of electron 305.0000119 magnetization
augmentation part -2.5714963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.9747 0.9858 0.8627
free energy = -0.425924079659E+03 energy without entropy= -0.425956950733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1260564E-04 (-0.1164678E-04)
number of electron 305.0000119 magnetization
augmentation part -2.5715058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.2709 0.9122 0.9122 0.8321
free energy = -0.425924092265E+03 energy without entropy= -0.425957000882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1651326E-05 (-0.2098082E-05)
number of electron 305.0000119 magnetization
augmentation part -2.5715058 magnetization
free energy = -0.425924093916E+03 energy without entropy= -0.425956971722E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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71 -39.4525 72 -40.2350 73 -40.1833 74 -40.1787 75 -40.5401
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25434.53829-30756.79321 25852.72289 54.55786 195.57727 -171.33884
Hartree 29398.61606-26026.60665 29349.23019 40.43648 63.12962 -65.58501
E(xc) -1156.50434 -1154.41892 -1154.21160 0.13522 0.65646 -0.47980
Local -58997.95005 52734.82952-59275.55025 -82.58068 -223.31498 214.41530
n-local 1434.77115 1431.29786 1424.47159 -0.92245 1.73152 -2.21496
augment -205.59748 -211.04165 -209.14089 -0.27075 -1.74526 2.63314
Kinetic 3975.21918 3839.20182 3887.28255 -10.96856 -36.35484 25.10618
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.4532907 -14.1707335 4.1649683 0.3871260 -0.3202067 2.5360043
in kB 9.4863838 -10.7946582 3.1726946 0.2948960 -0.2439198 1.9318195
external PRESSURE = 0.6214734 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.168E+03 0.281E+02 0.452E+02 -.174E+03 -.309E+02 -.393E+01 0.668E+01 0.283E+01 0.130E-03 0.115E-02 0.727E-03
-.959E+01 0.928E+02 0.544E+02 0.117E+02 -.928E+02 -.616E+02 -.212E+01 -.115E-01 0.720E+01 0.334E-03 0.490E-03 -.341E-03
-.118E+03 -.724E+03 -.143E+03 0.121E+03 0.725E+03 0.145E+03 -.214E+01 -.635E+00 -.183E+01 0.121E-02 -.337E-02 0.988E-03
-.531E+00 -.756E+03 0.172E+03 0.118E+00 0.758E+03 -.175E+03 0.417E+00 -.123E+01 0.266E+01 -.105E-03 -.385E-02 0.742E-03
0.122E+03 -.766E+03 -.114E+03 -.125E+03 0.767E+03 0.115E+03 0.233E+01 -.118E+01 -.116E+01 -.553E-03 -.191E-02 0.427E-03
-.128E+03 -.727E+03 -.416E+02 0.130E+03 0.728E+03 0.429E+02 -.241E+01 -.108E+01 -.133E+01 0.116E-02 -.276E-02 0.576E-03
-----------------------------------------------------------------------------------------------
0.143E+02 -.336E+02 0.166E+02 0.171E-12 -.114E-11 0.000E+00 -.143E+02 0.337E+02 -.166E+02 0.800E-02 0.553E-01 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11326 11.78169 0.69462 -0.011570 0.005433 -0.020488
0.02133 13.69491 4.77839 0.073880 0.025217 0.032554
1.91175 11.77505 2.17603 0.016401 -0.004220 -0.016277
1.91627 13.79131 3.42035 -0.094036 0.081397 -0.068259
0.00000 6.00516 4.68704 -0.042646 -0.163556 0.953284
1.91578 6.00516 3.44091 0.026458 -0.311389 -0.842714
0.00000 7.85188 0.68394 0.076351 -0.463089 -0.754739
1.91578 7.85188 2.02538 -0.267387 0.452914 -0.088873
0.00000 9.78944 4.73287 0.149371 -0.291024 0.069100
1.91578 9.78944 3.39507 0.144710 -0.293433 0.032936
0.04277 11.72358 6.05161 -0.032115 0.003183 -0.014808
0.02199 13.84122 10.20400 0.035434 0.098350 0.055672
1.92999 11.78803 7.48040 0.015798 -0.015257 -0.007200
1.87736 13.79517 8.81121 0.001023 0.083557 -0.043755
1.91578 6.00516 8.85954 -0.581082 0.485192 0.101940
0.00000 7.85188 6.10257 0.022557 0.316259 -0.219336
1.91578 7.85188 7.44401 0.203319 0.160662 -0.241055
0.00000 9.78944 10.15150 0.426984 -0.288966 0.730028
1.91578 9.78944 8.81370 -0.002058 0.023789 -0.301496
3.73292 11.71676 0.73328 -0.006002 0.014031 -0.004316
3.87711 13.77037 4.68343 0.110122 -0.073210 -0.034659
5.78074 11.72537 2.06242 0.020775 0.006935 -0.003705
5.81473 13.66474 3.37194 -0.104213 -0.044002 0.016796
3.83155 6.00516 4.68704 -0.179498 0.646976 1.195890
5.74733 6.00516 3.44091 0.251865 -0.492661 -0.429582
3.83155 7.85188 0.68394 0.004850 0.359744 -0.137788
5.74733 7.85188 2.02538 0.124132 0.327220 -0.252261
3.83155 9.78944 4.73287 -0.153306 -0.532757 0.244791
5.74733 9.78944 3.39507 -0.160004 -0.076608 0.020767
3.79049 11.78035 6.00947 -0.031869 0.011477 -0.010219
3.71509 13.75080 10.25750 0.049701 -0.158065 -0.121778
5.72489 11.67710 7.27136 0.027956 0.000665 0.002691
5.70879 13.30560 9.04482 -0.039988 -0.068034 0.017942
3.83155 6.00516 10.10567 -0.039681 -0.764912 1.126933
5.74733 6.00516 8.85954 1.156814 0.472043 -0.572365
5.74733 7.85188 7.44401 -0.201361 -0.150185 -0.003073
3.83155 9.78944 10.15150 -0.376182 -0.256019 0.389160
5.74733 9.78944 8.81370 -0.079875 0.364402 -0.690677
2.08798 16.85053 7.92895 -0.031291 -0.088829 -0.014294
3.96390 16.84598 5.42049 -0.110089 0.036286 0.062495
1.85074 15.21669 7.84654 0.008966 -0.029262 0.041971
4.02557 15.22498 5.53473 -0.001570 0.040914 0.025754
7.52580 15.01252 5.79960 -0.003452 -0.015155 0.003948
1.73438 15.16559 2.49941 0.048222 -0.091940 0.038947
0.08871 15.29481 0.16274 -0.021803 -0.061048 -0.001860
5.82757 15.01357 2.29169 0.017206 0.015725 -0.044845
3.69385 15.02354 0.50864 -0.063915 0.127769 0.058068
5.78616 11.76320 9.83442 -0.013104 0.072570 -0.014682
-0.03433 4.60409 5.68398 -0.166586 0.003342 0.044331
2.08181 4.54292 2.60975 0.070947 0.091532 -0.011585
1.78622 4.46391 8.20488 -0.130029 -0.026531 0.064064
3.89441 4.89988 5.92141 0.084086 0.078095 0.038043
5.87388 4.43674 2.80881 -0.084359 -0.052862 -0.085488
3.77469 4.60074 0.27226 -0.026493 0.185089 0.063176
6.36795 4.57776 8.24448 -0.161238 -0.018956 0.039154
2.40547 17.48376 6.21054 0.060075 0.011151 -0.094928
3.96619 21.26532 5.07298 -0.002003 0.004340 0.001044
2.88130 21.31704 4.91191 0.017490 0.001908 0.005025
1.54931 17.18825 5.57603 0.026154 0.005406 0.027588
4.40855 22.25205 4.88490 -0.010860 -0.013174 0.004132
2.43937 18.58502 6.23797 -0.009711 -0.016741 0.004807
4.40459 20.53088 4.38557 -0.009329 0.017485 0.011849
4.17455 20.96550 6.10832 -0.004073 0.008676 -0.017627
0.52049 15.05643 6.53035 -0.009363 -0.006011 -0.006693
2.33768 15.26169 1.71849 -0.041804 -0.005386 0.034098
7.25515 15.34055 1.01121 0.015170 -0.004635 -0.022900
5.60493 15.86730 2.72640 0.003052 0.013148 0.010394
4.49770 15.06131 1.08927 0.069284 -0.004751 0.049214
5.74258 11.82173 10.83360 0.002330 -0.020746 -0.048423
7.48543 3.78362 5.17614 -0.025395 0.007341 -0.009554
2.62949 4.55768 1.78474 -0.095314 -0.028873 -0.009032
0.90992 4.03672 8.32114 0.069412 0.148477 -0.199895
3.12113 4.73684 6.50644 -0.027730 -0.032871 -0.148378
5.04241 3.97083 2.60569 0.025050 0.118674 -0.115998
4.24280 3.82381 10.75811 -0.048820 -0.013863 -0.022077
6.64708 4.60658 7.28780 0.009290 0.003073 0.079074
3.64751 17.30607 9.16708 0.040160 0.010264 0.032783
4.02463 17.44406 3.42361 0.004052 0.003294 -0.009998
0.42934 17.76624 8.70054 -0.027966 0.022883 0.019040
5.61716 17.70501 6.24724 0.019722 0.012136 0.008200
-----------------------------------------------------------------------------------
total drift: 0.046934 0.089955 0.002397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9240939160 eV
energy without entropy= -425.9569717222 energy(sigma->0) = -425.93505318
d Force = 0.8938607E-02[ 0.748E-02, 0.104E-01] d Energy = 0.8958411E-02-0.198E-04
d Force =-0.4875601E+01[-0.486E+01,-0.489E+01] d Ewald =-0.4875588E+01-0.135E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008958 1 .order -0.008939 -0.010401 -0.007476
(g-gl).g = 0.418E-01 g.g = 0.415E-01 gl.gl = 0.410E-01
g(Force) = 0.415E-01 g(Stress)= 0.000E+00 ortho = 0.185E-02
gamma = 1.01953
trial = 0.23974
opt step = 0.85260 (harmonic = 0.85260) maximal distance =0.02016221
next E = -425.933630 (d E = -0.01849)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7558289E-02 (-0.6224860E+00)
number of electron 305.0000167 magnetization
augmentation part -2.5737644 magnetization
free energy = -0.425916533975E+03 energy without entropy= -0.425951319785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1772341E-01 (-0.1942376E-01)
number of electron 305.0000167 magnetization
augmentation part -2.5725516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
0.8440
free energy = -0.425934257386E+03 energy without entropy= -0.425968378846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6335397E-03 (-0.3852635E-03)
number of electron 305.0000167 magnetization
augmentation part -2.5713439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
1.2409 1.2409
free energy = -0.425933623847E+03 energy without entropy= -0.425968140742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1453260E-03 (-0.2159136E-03)
number of electron 305.0000167 magnetization
augmentation part -2.5743878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.9513 0.9855 0.8401
free energy = -0.425933478521E+03 energy without entropy= -0.425967941126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7885063E-04 (-0.7509400E-04)
number of electron 305.0000167 magnetization
augmentation part -2.5744426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.2681 0.8982 0.8982 0.8422
free energy = -0.425933557371E+03 energy without entropy= -0.425968094426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1206902E-04 (-0.1652518E-04)
number of electron 305.0000167 magnetization
augmentation part -2.5735251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
2.3666 1.0251 1.0251 0.7297 0.7297
free energy = -0.425933569441E+03 energy without entropy= -0.425968038952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1551182E-04 (-0.5531327E-05)
number of electron 305.0000167 magnetization
augmentation part -2.5734537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
2.4427 1.2677 1.2677 0.8799 0.8799 0.6510
free energy = -0.425933584952E+03 energy without entropy= -0.425968092557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.1630162E-04 (-0.7488777E-06)
number of electron 305.0000167 magnetization
augmentation part -2.5733722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.5958 1.7075 0.9550 0.9550 1.2104 0.8563 0.6657
free energy = -0.425933601254E+03 energy without entropy= -0.425968102440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 9) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1626599E-04 (-0.1506785E-05)
number of electron 305.0000167 magnetization
augmentation part -2.5732504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.5841 1.3722 1.3722 0.9316 0.9316 0.8060 0.8060 0.6739
free energy = -0.425933617520E+03 energy without entropy= -0.425968116594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 10) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3624220E-05 (-0.2225703E-06)
number of electron 305.0000167 magnetization
augmentation part -2.5732504 magnetization
free energy = -0.425933621144E+03 energy without entropy= -0.425968123273E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6344 2 -88.8076 3 -88.4100 4 -88.7410 5 -89.0351
6 -89.0274 7 -88.3392 8 -88.5239 9 -88.6030 10 -88.5125
11 -88.5153 12 -88.7969 13 -88.7563 14 -89.1893 15 -89.3224
16 -88.6316 17 -88.6757 18 -88.5346 19 -88.6518 20 -88.6556
21 -89.1148 22 -88.6834 23 -89.0895 24 -89.6719 25 -89.0673
26 -88.5606 27 -88.5689 28 -88.6138 29 -88.6391 30 -88.5769
31 -89.0057 32 -88.5453 33 -88.8027 34 -89.1762 35 -89.4212
36 -88.5928 37 -88.5814 38 -88.6654 39 -90.4541 40 -90.4626
41 -76.4412 42 -76.2445 43 -75.6254 44 -75.3878 45 -75.4744
46 -76.5408 47 -75.9237 48 -76.3620 49 -76.3555 50 -75.7413
51 -76.3178 52 -76.4633 53 -76.0342 54 -76.3272 55 -76.2016
56 -54.0181 57 -53.1295 58 -36.6787 59 -37.8123 60 -36.6672
61 -37.8522 62 -36.6166 63 -36.6578 64 -39.5821 65 -39.0130
66 -39.2916 67 -40.3719 68 -39.5542 69 -40.2583 70 -40.4591
71 -39.5447 72 -40.2435 73 -40.1525 74 -40.1185 75 -40.4426
76 -39.7582 77 -95.9575 78 -96.1988 79 -95.8666 80 -95.8963
E-fermi : 0.7641 XC(G=0): -5.6975 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9031 2.00000
2 -20.8280 2.00000
3 -20.7289 2.00000
4 -20.6201 2.00000
5 -20.5319 2.00000
6 -20.4978 2.00000
7 -20.4457 2.00000
8 -20.3046 2.00000
9 -20.2743 2.00000
10 -20.2430 2.00000
11 -20.1955 2.00000
12 -19.9260 2.00000
13 -19.8859 2.00000
14 -19.8062 2.00000
15 -19.5855 2.00000
16 -16.3475 2.00000
17 -16.1808 2.00000
18 -15.6628 2.00000
19 -15.5751 2.00000
20 -13.0296 2.00000
21 -12.0491 2.00000
22 -11.0485 2.00000
23 -10.6180 2.00000
24 -10.5635 2.00000
25 -10.2868 2.00000
26 -10.0810 2.00000
27 -9.8894 2.00000
28 -9.7322 2.00000
29 -9.7072 2.00000
30 -9.4517 2.00000
31 -9.3718 2.00000
32 -9.2850 2.00000
33 -9.2292 2.00000
34 -9.0933 2.00000
35 -9.0800 2.00000
36 -9.0601 2.00000
37 -8.9435 2.00000
38 -8.8673 2.00000
39 -8.7930 2.00000
40 -8.5834 2.00000
41 -8.4767 2.00000
42 -8.3930 2.00000
43 -8.3433 2.00000
44 -8.3077 2.00000
45 -8.1486 2.00000
46 -8.0216 2.00000
47 -7.6820 2.00000
48 -7.6631 2.00000
49 -7.5806 2.00000
50 -7.4141 2.00000
51 -7.2890 2.00000
52 -7.1999 2.00000
53 -7.1758 2.00000
54 -6.9417 2.00000
55 -6.7006 2.00000
56 -6.6212 2.00000
57 -6.5268 2.00000
58 -6.4836 2.00000
59 -6.4280 2.00000
60 -6.3819 2.00000
61 -6.2315 2.00000
62 -6.1235 2.00000
63 -6.0047 2.00000
64 -5.9647 2.00000
65 -5.8480 2.00000
66 -5.7948 2.00000
67 -5.7522 2.00000
68 -5.6374 2.00000
69 -5.5613 2.00000
70 -5.5132 2.00000
71 -5.4155 2.00000
72 -5.2797 2.00000
73 -5.1788 2.00000
74 -5.1368 2.00000
75 -5.1100 2.00000
76 -5.0160 2.00000
77 -4.8980 2.00000
78 -4.7572 2.00000
79 -4.6635 2.00000
80 -4.6333 2.00000
81 -4.5763 2.00000
82 -4.5344 2.00000
83 -4.4819 2.00000
84 -4.4747 2.00000
85 -4.4503 2.00000
86 -4.4281 2.00000
87 -4.3856 2.00000
88 -4.3280 2.00000
89 -4.2849 2.00000
90 -4.1753 2.00000
91 -4.1367 2.00000
92 -4.1231 2.00000
93 -4.0348 2.00000
94 -3.9712 2.00000
95 -3.9496 2.00000
96 -3.8895 2.00000
97 -3.8299 2.00000
98 -3.7667 2.00000
99 -3.7028 2.00000
100 -3.6361 2.00000
101 -3.6238 2.00000
102 -3.5421 2.00000
103 -3.5145 2.00000
104 -3.4842 2.00000
105 -3.4035 2.00000
106 -3.3909 2.00000
107 -3.3424 2.00000
108 -3.3395 2.00000
109 -3.2525 2.00000
110 -3.1972 2.00000
111 -3.1745 2.00000
112 -3.0323 2.00000
113 -2.9586 2.00000
114 -2.8964 2.00000
115 -2.8443 2.00000
116 -2.8313 2.00000
117 -2.7522 2.00000
118 -2.7121 2.00000
119 -2.6409 2.00000
120 -2.6244 2.00000
121 -2.6157 2.00000
122 -2.5944 2.00000
123 -2.5502 2.00000
124 -2.5353 2.00000
125 -2.3880 2.00000
126 -2.2678 2.00000
127 -2.2155 2.00000
128 -2.0886 2.00000
129 -1.8670 2.00000
130 -1.7548 2.00000
131 -1.6797 2.00000
132 -1.6160 2.00000
133 -1.5635 2.00000
134 -1.4101 2.00000
135 -1.3852 2.00000
136 -1.2586 2.00000
137 -1.2290 2.00000
138 -1.1889 2.00000
139 -1.0640 2.00000
140 -1.0182 2.00000
141 -0.9715 2.00000
142 -0.9152 2.00000
143 -0.8606 2.00000
144 -0.7751 2.00000
145 -0.6635 2.00000
146 -0.6094 2.00000
147 -0.5004 2.00000
148 -0.2961 2.00000
149 -0.2390 2.00000
150 -0.0310 2.00000
151 0.3277 2.00850
152 0.5529 2.05999
153 0.9014 0.08993
154 0.9995 -0.07017
155 1.2250 -0.00530
156 1.5277 -0.00000
157 1.7426 -0.00000
158 1.8422 -0.00000
159 1.8740 -0.00000
160 1.9864 -0.00000
161 2.0343 -0.00000
162 2.1054 -0.00000
163 2.1826 -0.00000
164 2.2303 -0.00000
165 2.3488 -0.00000
166 2.4102 -0.00000
167 2.5389 -0.00000
168 2.6324 -0.00000
169 2.7231 -0.00000
170 2.7907 -0.00000
171 2.8327 -0.00000
172 2.9482 -0.00000
173 3.0681 -0.00000
174 3.2047 -0.00000
175 3.2783 -0.00000
176 3.3592 -0.00000
177 3.4582 -0.00000
178 3.5190 -0.00000
179 3.5958 -0.00000
180 3.6595 -0.00000
181 3.7268 -0.00000
182 3.7649 -0.00000
183 3.7824 -0.00000
184 3.8437 -0.00000
185 3.9160 -0.00000
186 3.9941 -0.00000
187 4.0456 -0.00000
188 4.1220 -0.00000
189 4.1592 -0.00000
190 4.2043 -0.00000
191 4.2549 -0.00000
192 4.2681 -0.00000
193 4.3728 -0.00000
194 4.4658 -0.00000
195 4.5166 -0.00000
196 4.5928 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9024 2.00000
2 -20.8232 2.00000
3 -20.7009 2.00000
4 -20.6536 2.00000
5 -20.5325 2.00000
6 -20.4936 2.00000
7 -20.4433 2.00000
8 -20.3039 2.00000
9 -20.2786 2.00000
10 -20.2401 2.00000
11 -20.2080 2.00000
12 -19.9264 2.00000
13 -19.8846 2.00000
14 -19.7945 2.00000
15 -19.5874 2.00000
16 -16.3308 2.00000
17 -16.1878 2.00000
18 -15.7013 2.00000
19 -15.5493 2.00000
20 -13.0301 2.00000
21 -12.0489 2.00000
22 -10.6257 2.00000
23 -10.6007 2.00000
24 -10.4702 2.00000
25 -10.2125 2.00000
26 -10.1851 2.00000
27 -10.0272 2.00000
28 -9.9027 2.00000
29 -9.7237 2.00000
30 -9.6406 2.00000
31 -9.4736 2.00000
32 -9.4003 2.00000
33 -9.3093 2.00000
34 -9.2224 2.00000
35 -9.1801 2.00000
36 -9.0951 2.00000
37 -9.0183 2.00000
38 -8.9084 2.00000
39 -8.8499 2.00000
40 -8.7521 2.00000
41 -8.5824 2.00000
42 -8.4938 2.00000
43 -8.3665 2.00000
44 -8.2558 2.00000
45 -8.0591 2.00000
46 -7.9769 2.00000
47 -7.8330 2.00000
48 -7.5706 2.00000
49 -7.4134 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25448.08489-30775.72295 25870.44218 53.76780 195.87874 -166.04881
Hartree 29409.94242-26039.04107 29361.65425 40.71577 62.71601 -64.49013
E(xc) -1156.47852 -1154.42876 -1154.18946 0.12857 0.67454 -0.46787
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augment -205.62895 -210.99351 -209.21446 -0.24529 -1.77960 2.54713
Kinetic 3974.72764 3840.15667 3886.71082 -10.51726 -37.15724 23.73689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.2306283 -14.2957041 4.5064332 0.4186594 -0.7517209 2.4475808
in kB 9.3167691 -10.8898555 3.4328079 0.3189168 -0.5726288 1.8644623
external PRESSURE = 0.6199072 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.606E+00 -.757E+03 0.172E+03 0.196E+00 0.758E+03 -.175E+03 0.414E+00 -.123E+01 0.266E+01 -.208E-03 -.164E-02 -.487E-03
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.233E+01 -.119E+01 -.116E+01 0.402E-03 -.214E-02 0.589E-03
-.128E+03 -.727E+03 -.415E+02 0.130E+03 0.729E+03 0.428E+02 -.243E+01 -.109E+01 -.133E+01 -.315E-03 -.195E-02 0.202E-03
-----------------------------------------------------------------------------------------------
0.145E+02 -.343E+02 0.205E+02 0.000E+00 0.114E-12 -.711E-14 -.145E+02 0.344E+02 -.205E+02 -.452E-03 0.254E-01 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11407 11.78293 0.69320 -0.023129 -0.004617 -0.012517
0.01914 13.69521 4.77885 0.129979 0.023227 0.021583
1.91118 11.77402 2.17551 0.028992 0.010117 -0.021315
1.91748 13.79179 3.41933 -0.138563 0.024055 -0.023643
0.00000 6.00516 4.68704 -0.060855 -0.111939 0.937294
1.91578 6.00516 3.44091 0.048224 -0.442697 -0.901189
0.00000 7.85188 0.68394 0.073184 -0.465509 -0.755914
1.91578 7.85188 2.02538 -0.268397 0.451365 -0.092210
0.00000 9.78944 4.73287 0.149490 -0.288286 0.071108
1.91578 9.78944 3.39507 0.147341 -0.296824 0.037346
0.04337 11.72409 6.05113 -0.052388 -0.002677 -0.013698
0.02216 13.84301 10.20494 0.049962 0.053353 0.023464
1.92883 11.78796 7.48004 0.033004 -0.016551 -0.007249
1.87839 13.79494 8.81080 -0.022229 0.085804 -0.037695
1.91578 6.00516 8.85954 -0.602411 0.393850 0.077827
0.00000 7.85188 6.10257 0.024945 0.320530 -0.222744
1.91578 7.85188 7.44401 0.207481 0.163717 -0.242020
0.00000 9.78944 10.15150 0.430231 -0.286096 0.732090
1.91578 9.78944 8.81370 -0.006023 0.025130 -0.301735
3.73377 11.71669 0.73270 -0.017740 0.012795 0.006151
3.87515 13.77086 4.68338 0.160096 -0.085279 -0.038144
5.78124 11.72513 2.06245 0.029353 0.010838 -0.011619
5.81677 13.66474 3.37146 -0.162297 -0.044714 0.027308
3.83155 6.00516 4.68704 -0.156975 0.707276 1.130497
5.74733 6.00516 3.44091 0.244506 -0.336558 -0.384475
3.83155 7.85188 0.68394 0.003976 0.369330 -0.147441
5.74733 7.85188 2.02538 0.126966 0.328147 -0.250786
3.83155 9.78944 4.73287 -0.151252 -0.540543 0.243586
5.74733 9.78944 3.39507 -0.162781 -0.076380 0.018780
3.79110 11.77956 6.00996 -0.050560 0.023950 -0.015751
3.71569 13.74957 10.25580 0.053187 -0.096429 -0.059858
5.72438 11.67695 7.27149 0.048236 0.002352 -0.000943
5.70997 13.30569 9.04508 -0.044063 -0.070993 0.011901
3.83155 6.00516 10.10567 -0.054228 -0.755084 1.165227
5.74733 6.00516 8.85954 1.182001 0.399292 -0.577569
5.74733 7.85188 7.44401 -0.202118 -0.150002 -0.004487
3.83155 9.78944 10.15150 -0.376686 -0.256924 0.391961
5.74733 9.78944 8.81370 -0.077430 0.360037 -0.688026
2.08716 16.85030 7.92971 -0.001446 -0.061264 -0.037986
3.96307 16.84488 5.42111 -0.079389 0.082460 0.059659
1.85076 15.21704 7.84694 0.005872 -0.045368 0.041255
4.02534 15.22513 5.53544 -0.005482 0.003434 0.024682
7.52564 15.01221 5.80031 -0.009258 -0.005146 0.010991
1.73508 15.16456 2.50072 0.021902 -0.049536 0.028542
0.08944 15.29446 0.16393 -0.015641 -0.027836 0.006854
5.82767 15.01344 2.29164 0.026458 0.016419 -0.050745
3.69327 15.02492 0.50915 -0.035902 0.068386 0.029520
5.78534 11.76250 9.83370 -0.006647 0.086749 -0.017976
-0.04459 4.60894 5.68626 -0.134636 -0.050585 0.039335
2.08947 4.53706 2.60822 -0.175539 0.208626 0.405176
1.78433 4.45950 8.20660 -0.017862 0.097154 0.067089
3.90346 4.91437 5.93025 -0.106576 0.004832 0.179141
5.87155 4.44278 2.81406 -0.319286 -0.337548 -0.218495
3.77538 4.60672 0.28561 0.203950 -0.104430 -0.168624
6.36631 4.57152 8.24674 -0.233934 0.057472 0.251474
2.40594 17.48377 6.20974 0.037912 0.005824 -0.053515
3.96587 21.26639 5.07333 -0.001604 0.002511 0.000085
2.88080 21.31784 4.91240 0.021685 0.001827 0.006279
1.54984 17.18784 5.57568 0.020513 0.004924 0.023702
4.40803 22.25326 4.88517 -0.012116 -0.014992 0.005183
2.43894 18.58501 6.23780 -0.006543 -0.016805 0.002049
4.40436 20.53211 4.38557 -0.011162 0.019853 0.014690
4.17467 20.96632 6.10866 -0.005383 0.010209 -0.021857
0.52036 15.05627 6.53106 -0.010432 -0.007885 -0.010028
2.33641 15.26139 1.71947 -0.015848 0.002893 0.002610
7.25535 15.34043 1.01171 0.006578 -0.000275 -0.009346
5.60511 15.86681 2.72684 0.000718 0.018971 0.011437
4.49832 15.06102 1.08982 0.037624 -0.006891 0.026698
5.74282 11.82217 10.83270 0.004736 -0.025365 -0.039003
7.48108 3.78957 5.17469 -0.028557 -0.001776 0.010668
2.62409 4.55331 1.78567 0.118176 -0.012622 -0.326241
0.90018 4.04608 8.29037 -0.019136 0.111191 -0.166566
3.11810 4.75058 6.50628 0.132146 -0.022484 -0.226070
5.03670 3.98355 2.58172 0.271737 0.253287 -0.051172
4.24835 3.82991 10.75448 -0.247090 0.260867 0.146031
6.64694 4.60549 7.29609 0.041348 0.000615 -0.122058
3.64818 17.30566 9.16728 0.027628 0.008757 0.025857
4.02482 17.44383 3.42418 0.003820 -0.000193 -0.010179
0.42925 17.76713 8.70030 -0.031448 0.022347 0.022560
5.61742 17.70527 6.24723 0.007082 0.004331 0.003205
-----------------------------------------------------------------------------------
total drift: 0.043536 0.091110 -0.002640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9336211442 eV
energy without entropy= -425.9681232725 energy(sigma->0) = -425.94512185
d Force = 0.9439141E-02[-0.234E-03, 0.191E-01] d Energy = 0.9527228E-02-0.881E-04
d Force =-0.1233642E+02[-0.122E+02,-0.124E+02] d Ewald =-0.1233609E+02-0.328E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5528839E-02 (-0.5520339E-01)
number of electron 305.0000172 magnetization
augmentation part -2.5735503 magnetization
free energy = -0.425939146359E+03 energy without entropy= -0.425974115432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1408074E-02 (-0.1537023E-02)
number of electron 305.0000172 magnetization
augmentation part -2.5727298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
0.8415
free energy = -0.425940554433E+03 energy without entropy= -0.425975386619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4052111E-04 (-0.2772566E-04)
number of electron 305.0000172 magnetization
augmentation part -2.5726419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.2738 1.2738
free energy = -0.425940513911E+03 energy without entropy= -0.425975450218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5545524E-05 (-0.1859877E-04)
number of electron 305.0000172 magnetization
augmentation part -2.5732575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.0212 0.9701 0.8232
free energy = -0.425940508366E+03 energy without entropy= -0.425975422725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1106309E-04 (-0.6706325E-05)
number of electron 305.0000172 magnetization
augmentation part -2.5732370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.3212 0.8530 0.9048 0.9048
free energy = -0.425940519429E+03 energy without entropy= -0.425975461090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3055466E-05 (-0.1880385E-05)
number of electron 305.0000172 magnetization
augmentation part -2.5732370 magnetization
free energy = -0.425940522484E+03 energy without entropy= -0.425975447230E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6347 2 -88.8083 3 -88.4106 4 -88.7411 5 -89.0385
6 -89.0319 7 -88.3395 8 -88.5266 9 -88.6043 10 -88.5135
11 -88.5160 12 -88.7979 13 -88.7572 14 -89.1904 15 -89.3254
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.043 26.572 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.572 37.083 0.000 -0.001 -0.003 0.000 -0.002 -0.005
0.000 0.000 4.270 0.000 -0.000 7.961 0.000 -0.000
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-0.004 -0.005 -0.000 0.001 7.965 -0.000 0.001 14.862
total augmentation occupancy for first ion, spin component: 1
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0.022 -0.025 -0.005 -0.045 -0.644 0.001 0.015 0.157
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25452.08043-30780.60104 25875.04333 53.37953 196.10942 -164.78768
Hartree 29412.98300-26042.37613 29365.10914 40.68511 62.64087 -64.20993
E(xc) -1156.48800 -1154.44902 -1154.19841 0.12680 0.67941 -0.46020
Local -59029.40606 52772.94790-59312.73560 -82.20337 -222.65518 207.96637
n-local 1434.73998 1431.39574 1424.50521 -0.95126 1.57191 -1.97443
augment -205.63747 -210.97984 -209.22753 -0.23668 -1.79115 2.52344
Kinetic 3974.66206 3840.51019 3886.59540 -10.37605 -37.36230 23.36109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.2944195 -14.1917239 4.4520348 0.4240795 -0.8070285 2.4186511
in kB 9.3653625 -10.8106478 3.3913695 0.3230456 -0.6147598 1.8424249
external PRESSURE = 0.6486947 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11420 11.78327 0.69272 -0.023026 -0.006905 -0.009516
0.01912 13.69541 4.77909 0.128926 0.018710 0.013696
1.91115 11.77377 2.17526 0.028533 0.013088 -0.021930
1.91717 13.79205 3.41891 -0.131069 -0.001183 -0.004117
0.00000 6.00516 4.68704 -0.067243 -0.098972 0.934432
1.91578 6.00516 3.44091 0.050980 -0.450500 -0.898601
0.00000 7.85188 0.68394 0.072485 -0.466733 -0.756556
1.91578 7.85188 2.02538 -0.269033 0.452113 -0.092165
0.00000 9.78944 4.73287 0.149472 -0.287579 0.071000
1.91578 9.78944 3.39507 0.148131 -0.297247 0.037877
0.04329 11.72423 6.05092 -0.051894 -0.004714 -0.012131
0.02245 13.84379 10.20532 0.047776 0.031854 0.006429
1.92865 11.78786 7.47990 0.033221 -0.014283 -0.006001
1.87858 13.79528 8.81050 -0.025970 0.071250 -0.028117
1.91578 6.00516 8.85954 -0.607542 0.377405 0.074750
0.00000 7.85188 6.10257 0.024374 0.321710 -0.223352
1.91578 7.85188 7.44401 0.209329 0.164581 -0.241543
0.00000 9.78944 10.15150 0.430518 -0.284784 0.732816
1.91578 9.78944 8.81370 -0.006950 0.025316 -0.301875
3.73393 11.71673 0.73256 -0.018595 0.011118 0.009002
3.87534 13.77060 4.68318 0.152864 -0.076694 -0.033034
5.78153 11.72512 2.06240 0.028425 0.010072 -0.014100
5.81659 13.66452 3.37145 -0.156066 -0.038114 0.024711
3.83155 6.00516 4.68704 -0.148917 0.717111 1.123784
5.74733 6.00516 3.44091 0.242948 -0.327183 -0.385174
3.83155 7.85188 0.68394 0.003371 0.370829 -0.149340
5.74733 7.85188 2.02538 0.128004 0.328258 -0.250649
3.83155 9.78944 4.73287 -0.150771 -0.542296 0.243307
5.74733 9.78944 3.39507 -0.163520 -0.076268 0.018229
3.79103 11.77944 6.01003 -0.049029 0.024390 -0.015551
3.71612 13.74875 10.25502 0.046154 -0.057716 -0.028429
5.72446 11.67692 7.27152 0.048222 0.001260 -0.002932
5.71010 13.30537 9.04521 -0.036960 -0.059571 0.005964
3.83155 6.00516 10.10567 -0.056580 -0.749472 1.174409
5.74733 6.00516 8.85954 1.178839 0.397251 -0.570111
5.74733 7.85188 7.44401 -0.202394 -0.149892 -0.004614
3.83155 9.78944 10.15150 -0.376762 -0.256847 0.392687
5.74733 9.78944 8.81370 -0.075969 0.358308 -0.687886
2.08691 16.84994 7.92975 0.004364 -0.041745 -0.039034
3.96245 16.84495 5.42158 -0.053731 0.077781 0.046662
1.85079 15.21692 7.84726 0.004737 -0.039383 0.033081
4.02525 15.22519 5.53577 -0.007241 -0.004413 0.020015
7.52554 15.01209 5.80057 -0.010169 -0.000988 0.012792
1.73539 15.16402 2.50124 0.010915 -0.026529 0.018427
0.08958 15.29423 0.16432 -0.010000 -0.009822 0.009789
5.82782 15.01348 2.29138 0.025501 0.016204 -0.043165
3.69292 15.02565 0.50944 -0.018222 0.034678 0.014227
5.78507 11.76272 9.83340 -0.004170 0.077108 -0.016802
-0.04824 4.61012 5.68711 -0.124753 -0.054957 0.043912
2.09087 4.53635 2.60972 -0.155974 0.209111 0.367931
1.78369 4.45868 8.20742 0.005450 0.119705 0.065627
3.90559 4.91864 5.93370 -0.094161 0.005848 0.156019
5.86933 4.44293 2.81455 -0.241894 -0.297948 -0.201350
3.77656 4.60797 0.28871 0.197130 -0.080140 -0.179898
6.36470 4.56997 8.24861 -0.220424 0.062799 0.224601
2.40626 17.48381 6.20925 0.022232 0.004290 -0.029199
3.96576 21.26671 5.07343 -0.001588 0.002473 -0.000196
2.88076 21.31808 4.91258 0.019230 0.002017 0.006072
1.55009 17.18775 5.57569 0.015923 0.003710 0.018927
4.40782 22.25354 4.88527 -0.011074 -0.012529 0.004934
2.43878 18.58492 6.23776 -0.005616 -0.013534 0.001784
4.40423 20.53257 4.38564 -0.010131 0.018050 0.013160
4.17468 20.96661 6.10865 -0.004969 0.009677 -0.019565
0.52027 15.05619 6.53122 -0.009658 -0.007742 -0.008687
2.33596 15.26132 1.71977 -0.006965 0.004575 -0.006946
7.25544 15.34039 1.01181 0.000959 0.001510 -0.000553
5.60517 15.86676 2.72703 0.001491 0.014813 0.008324
4.49868 15.06090 1.09011 0.020009 -0.007514 0.014317
5.74291 11.82218 10.83225 0.004974 -0.025481 -0.032071
7.47967 3.79131 5.17432 -0.031317 -0.012793 0.012393
2.62308 4.55196 1.78438 0.096407 -0.010339 -0.287657
0.89724 4.04936 8.28056 -0.037792 0.103250 -0.157200
3.11785 4.75450 6.50515 0.112548 -0.032476 -0.198062
5.03633 3.98849 2.57445 0.196246 0.209258 -0.070604
4.24879 3.83296 10.75411 -0.238124 0.231346 0.145143
6.64710 4.60518 7.29793 0.028915 -0.003267 -0.105839
3.64851 17.30558 9.16747 0.018541 0.006343 0.019202
4.02490 17.44377 3.42429 0.003238 -0.001118 -0.007507
0.42907 17.76750 8.70034 -0.026274 0.018313 0.019924
5.61753 17.70537 6.24725 0.001148 0.002187 0.001704
-----------------------------------------------------------------------------------
total drift: 0.038860 0.087088 -0.007305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9405224844 eV
energy without entropy= -425.9754472299 energy(sigma->0) = -425.95216407
d Force = 0.6872911E-02[ 0.640E-02, 0.735E-02] d Energy = 0.6901340E-02-0.284E-04
d Force =-0.3718573E+01[-0.371E+01,-0.373E+01] d Ewald =-0.3718590E+01 0.165E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006901 1 .order -0.006873 -0.007350 -0.006396
(g-gl).g = 0.747E-01 g.g = 0.745E-01 gl.gl = 0.415E-01
g(Force) = 0.745E-01 g(Stress)= 0.000E+00 ortho =-0.382E-03
gamma = 1.80117
trial = 0.09964
opt step = 0.39858 (harmonic = 0.76737) maximal distance =0.01977197
next E = -425.961923 (d E = -0.02830)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2776607E-02 (-0.4958591E+00)
number of electron 305.0000171 magnetization
augmentation part -2.5735742 magnetization
free energy = -0.425943296036E+03 energy without entropy= -0.425979608578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1277077E-01 (-0.1390384E-01)
number of electron 305.0000172 magnetization
augmentation part -2.5712352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
0.8442
free energy = -0.425956066807E+03 energy without entropy= -0.425991931131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3907307E-03 (-0.2378007E-03)
number of electron 305.0000172 magnetization
augmentation part -2.5708269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
1.2145 1.3809
free energy = -0.425955676076E+03 energy without entropy= -0.425991874571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5797428E-04 (-0.1931786E-03)
number of electron 305.0000171 magnetization
augmentation part -2.5733095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
2.0039 0.9773 0.7876
free energy = -0.425955618102E+03 energy without entropy= -0.425991763041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5658016E-04 (-0.5828957E-04)
number of electron 305.0000171 magnetization
augmentation part -2.5732766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
2.3130 0.8450 0.9020 0.9020
free energy = -0.425955674682E+03 energy without entropy= -0.425991887996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8129347E-05 (-0.1987371E-04)
number of electron 305.0000172 magnetization
augmentation part -2.5725859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.4040 0.9925 0.9925 0.7340 0.7340
free energy = -0.425955682811E+03 energy without entropy= -0.425991850731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1494902E-04 (-0.5121383E-05)
number of electron 305.0000172 magnetization
augmentation part -2.5725463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.4584 1.2336 1.2336 0.8912 0.8912 0.6651
free energy = -0.425955697760E+03 energy without entropy= -0.425991900532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1646483E-04 (-0.6838223E-06)
number of electron 305.0000172 magnetization
augmentation part -2.5724462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.6160 1.7622 0.9443 0.9443 1.1747 0.9300 0.6713
free energy = -0.425955714225E+03 energy without entropy= -0.425991905656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 9) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1760889E-04 (-0.1192755E-05)
number of electron 305.0000172 magnetization
augmentation part -2.5722974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
2.5993 1.3695 1.3212 0.8922 0.8922 0.8444 0.8444 0.6894
free energy = -0.425955731834E+03 energy without entropy= -0.425991921863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 10) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3475328E-05 (-0.2184479E-06)
number of electron 305.0000172 magnetization
augmentation part -2.5722974 magnetization
free energy = -0.425955735309E+03 energy without entropy= -0.425991928459E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6361 2 -88.8105 3 -88.4124 4 -88.7414 5 -89.0482
6 -89.0442 7 -88.3405 8 -88.5343 9 -88.6081 10 -88.5165
11 -88.5182 12 -88.8013 13 -88.7598 14 -89.1936 15 -89.3341
16 -88.6406 17 -88.6821 18 -88.5376 19 -88.6565 20 -88.6598
21 -89.1166 22 -88.6869 23 -89.0922 24 -89.6851 25 -89.0722
26 -88.5670 27 -88.5721 28 -88.6141 29 -88.6419 30 -88.5800
31 -89.0073 32 -88.5494 33 -88.8055 34 -89.1877 35 -89.4295
36 -88.5997 37 -88.5855 38 -88.6701 39 -90.4683 40 -90.4574
41 -76.4637 42 -76.2381 43 -75.6354 44 -75.4046 45 -75.4944
46 -76.5384 47 -75.8926 48 -76.3731 49 -76.3881 50 -75.7446
51 -76.3181 52 -76.4896 53 -76.0449 54 -76.3501 55 -76.2120
56 -54.0244 57 -53.1223 58 -36.6755 59 -37.8276 60 -36.6635
61 -37.8631 62 -36.6128 63 -36.6543 64 -39.5983 65 -39.0316
66 -39.3170 67 -40.3611 68 -39.5038 69 -40.2747 70 -40.4937
71 -39.5008 72 -40.2491 73 -40.2028 74 -40.2032 75 -40.4784
76 -39.7528 77 -95.9516 78 -96.1887 79 -95.8729 80 -95.8867
E-fermi : 0.7645 XC(G=0): -5.6953 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9226 2.00000
2 -20.8176 2.00000
3 -20.7583 2.00000
4 -20.6615 2.00000
5 -20.5605 2.00000
6 -20.5113 2.00000
7 -20.4720 2.00000
8 -20.3197 2.00000
9 -20.2858 2.00000
10 -20.2650 2.00000
11 -20.1512 2.00000
12 -19.9100 2.00000
13 -19.9017 2.00000
14 -19.8363 2.00000
15 -19.6111 2.00000
16 -16.3366 2.00000
17 -16.1735 2.00000
18 -15.6507 2.00000
19 -15.5731 2.00000
20 -13.0437 2.00000
21 -12.0459 2.00000
22 -11.0537 2.00000
23 -10.6270 2.00000
24 -10.5707 2.00000
25 -10.2941 2.00000
26 -10.0876 2.00000
27 -9.8924 2.00000
28 -9.7412 2.00000
29 -9.7111 2.00000
30 -9.4499 2.00000
31 -9.3795 2.00000
32 -9.2902 2.00000
33 -9.2395 2.00000
34 -9.0990 2.00000
35 -9.0841 2.00000
36 -9.0595 2.00000
37 -8.9543 2.00000
38 -8.8761 2.00000
39 -8.7874 2.00000
40 -8.5872 2.00000
41 -8.4780 2.00000
42 -8.3955 2.00000
43 -8.3504 2.00000
44 -8.3192 2.00000
45 -8.1558 2.00000
46 -8.0266 2.00000
47 -7.6908 2.00000
48 -7.6655 2.00000
49 -7.5942 2.00000
50 -7.4204 2.00000
51 -7.2937 2.00000
52 -7.2061 2.00000
53 -7.1825 2.00000
54 -6.9517 2.00000
55 -6.7086 2.00000
56 -6.6265 2.00000
57 -6.5341 2.00000
58 -6.4908 2.00000
59 -6.4388 2.00000
60 -6.3872 2.00000
61 -6.2366 2.00000
62 -6.1321 2.00000
63 -6.0078 2.00000
64 -5.9714 2.00000
65 -5.8528 2.00000
66 -5.7975 2.00000
67 -5.7599 2.00000
68 -5.6480 2.00000
69 -5.5762 2.00000
70 -5.5190 2.00000
71 -5.4224 2.00000
72 -5.2786 2.00000
73 -5.1837 2.00000
74 -5.1384 2.00000
75 -5.1163 2.00000
76 -5.0212 2.00000
77 -4.9048 2.00000
78 -4.7690 2.00000
79 -4.6752 2.00000
80 -4.6392 2.00000
81 -4.5813 2.00000
82 -4.5366 2.00000
83 -4.4859 2.00000
84 -4.4718 2.00000
85 -4.4489 2.00000
86 -4.4333 2.00000
87 -4.3887 2.00000
88 -4.3412 2.00000
89 -4.2971 2.00000
90 -4.1809 2.00000
91 -4.1465 2.00000
92 -4.1309 2.00000
93 -4.0484 2.00000
94 -3.9771 2.00000
95 -3.9615 2.00000
96 -3.8915 2.00000
97 -3.8391 2.00000
98 -3.7690 2.00000
99 -3.7041 2.00000
100 -3.6468 2.00000
101 -3.6355 2.00000
102 -3.5451 2.00000
103 -3.5260 2.00000
104 -3.4842 2.00000
105 -3.4089 2.00000
106 -3.3923 2.00000
107 -3.3521 2.00000
108 -3.3423 2.00000
109 -3.2606 2.00000
110 -3.2023 2.00000
111 -3.1855 2.00000
112 -3.0392 2.00000
113 -2.9565 2.00000
114 -2.8922 2.00000
115 -2.8520 2.00000
116 -2.8377 2.00000
117 -2.7557 2.00000
118 -2.7189 2.00000
119 -2.6421 2.00000
120 -2.6313 2.00000
121 -2.6221 2.00000
122 -2.5984 2.00000
123 -2.5549 2.00000
124 -2.5314 2.00000
125 -2.3975 2.00000
126 -2.2748 2.00000
127 -2.2208 2.00000
128 -2.0930 2.00000
129 -1.8752 2.00000
130 -1.7611 2.00000
131 -1.6846 2.00000
132 -1.6222 2.00000
133 -1.5691 2.00000
134 -1.4202 2.00000
135 -1.3904 2.00000
136 -1.2649 2.00000
137 -1.2348 2.00000
138 -1.1946 2.00000
139 -1.0676 2.00000
140 -1.0234 2.00000
141 -0.9784 2.00000
142 -0.9231 2.00000
143 -0.8685 2.00000
144 -0.7827 2.00000
145 -0.6681 2.00000
146 -0.6150 2.00000
147 -0.5052 2.00000
148 -0.2989 2.00000
149 -0.2443 2.00000
150 -0.0327 2.00000
151 0.3249 2.00800
152 0.5488 2.06300
153 0.9056 0.07644
154 0.9964 -0.06947
155 1.2194 -0.00598
156 1.5242 -0.00000
157 1.7366 -0.00000
158 1.8375 -0.00000
159 1.8664 -0.00000
160 1.9803 -0.00000
161 2.0273 -0.00000
162 2.1019 -0.00000
163 2.1783 -0.00000
164 2.2248 -0.00000
165 2.3443 -0.00000
166 2.4078 -0.00000
167 2.5327 -0.00000
168 2.6287 -0.00000
169 2.7211 -0.00000
170 2.7880 -0.00000
171 2.8288 -0.00000
172 2.9434 -0.00000
173 3.0604 -0.00000
174 3.1988 -0.00000
175 3.2752 -0.00000
176 3.3516 -0.00000
177 3.4536 -0.00000
178 3.5144 -0.00000
179 3.5904 -0.00000
180 3.6573 -0.00000
181 3.7250 -0.00000
182 3.7635 -0.00000
183 3.7782 -0.00000
184 3.8383 -0.00000
185 3.9115 -0.00000
186 3.9937 -0.00000
187 4.0412 -0.00000
188 4.1184 -0.00000
189 4.1541 -0.00000
190 4.2011 -0.00000
191 4.2498 -0.00000
192 4.2662 -0.00000
193 4.3685 -0.00000
194 4.4636 -0.00000
195 4.5102 -0.00000
196 4.5875 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9220 2.00000
2 -20.8127 2.00000
3 -20.7279 2.00000
4 -20.6951 2.00000
5 -20.5618 2.00000
6 -20.5080 2.00000
7 -20.4702 2.00000
8 -20.3232 2.00000
9 -20.2795 2.00000
10 -20.2686 2.00000
11 -20.1668 2.00000
12 -19.9104 2.00000
13 -19.9004 2.00000
14 -19.8212 2.00000
15 -19.6136 2.00000
16 -16.3190 2.00000
17 -16.1814 2.00000
18 -15.6917 2.00000
19 -15.5448 2.00000
20 -13.0441 2.00000
21 -12.0458 2.00000
22 -10.6318 2.00000
23 -10.6071 2.00000
24 -10.4798 2.00000
25 -10.2146 2.00000
26 -10.1946 2.00000
27 -10.0348 2.00000
28 -9.9076 2.00000
29 -9.7316 2.00000
30 -9.6448 2.00000
31 -9.4753 2.00000
32 -9.4047 2.00000
33 -9.3122 2.00000
34 -9.2270 2.00000
35 -9.1837 2.00000
36 -9.1037 2.00000
37 -9.0205 2.00000
38 -8.9051 2.00000
39 -8.8549 2.00000
40 -8.7618 2.00000
41 -8.5946 2.00000
42 -8.4985 2.00000
43 -8.3821 2.00000
44 -8.2531 2.00000
45 -8.0599 2.00000
46 -7.9803 2.00000
47 -7.8403 2.00000
48 -7.5760 2.00000
49 -7.4197 2.00000
50 -7.3777 2.00000
51 -7.3420 2.00000
52 -7.2373 2.00000
53 -7.0437 2.00000
54 -6.9470 2.00000
55 -6.7428 2.00000
56 -6.6489 2.00000
57 -6.5267 2.00000
58 -6.3652 2.00000
59 -6.2982 2.00000
60 -6.0901 2.00000
61 -5.9973 2.00000
62 -5.9732 2.00000
63 -5.9209 2.00000
64 -5.7528 2.00000
65 -5.6914 2.00000
66 -5.5575 2.00000
67 -5.5258 2.00000
68 -5.4875 2.00000
69 -5.4047 2.00000
70 -5.3617 2.00000
71 -5.2445 2.00000
72 -5.2036 2.00000
73 -5.0779 2.00000
74 -4.9937 2.00000
75 -4.8582 2.00000
76 -4.8387 2.00000
77 -4.7588 2.00000
78 -4.6923 2.00000
79 -4.6450 2.00000
80 -4.6020 2.00000
81 -4.5495 2.00000
82 -4.5089 2.00000
83 -4.4813 2.00000
84 -4.4666 2.00000
85 -4.4421 2.00000
86 -4.3655 2.00000
87 -4.3445 2.00000
88 -4.2952 2.00000
89 -4.2823 2.00000
90 -4.2592 2.00000
91 -4.1754 2.00000
92 -4.1479 2.00000
93 -4.0367 2.00000
94 -3.9979 2.00000
95 -3.9885 2.00000
96 -3.9388 2.00000
97 -3.8574 2.00000
98 -3.8418 2.00000
99 -3.8102 2.00000
100 -3.7194 2.00000
101 -3.7062 2.00000
102 -3.6787 2.00000
103 -3.6129 2.00000
104 -3.5111 2.00000
105 -3.4857 2.00000
106 -3.4468 2.00000
107 -3.3702 2.00000
108 -3.3001 2.00000
109 -3.2846 2.00000
110 -3.2492 2.00000
111 -3.1882 2.00000
112 -3.0892 2.00000
113 -3.0371 2.00000
114 -2.9961 2.00000
115 -2.9483 2.00000
116 -2.8645 2.00000
117 -2.8285 2.00000
118 -2.8148 2.00000
119 -2.7869 2.00000
120 -2.5904 2.00000
121 -2.5705 2.00000
122 -2.5482 2.00000
123 -2.4773 2.00000
124 -2.4208 2.00000
125 -2.4130 2.00000
126 -2.3635 2.00000
127 -2.3147 2.00000
128 -2.2658 2.00000
129 -2.1958 2.00000
130 -2.1085 2.00000
131 -2.0759 2.00000
132 -2.0032 2.00000
133 -1.8518 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25463.79704-30795.29605 25889.02891 52.07142 196.75303 -160.88832
Hartree 29422.31433-26052.63237 29375.75934 40.57016 62.39812 -63.35072
E(xc) -1156.50980 -1154.50152 -1154.21628 0.12139 0.69355 -0.43741
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Kinetic 3974.50667 3841.57796 3886.20009 -9.93182 -37.96191 22.21664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.5197807 -13.8327092 4.3353905 0.4178896 -0.9550681 2.3464969
in kB 9.5370330 -10.5371657 3.3025149 0.3183304 -0.7275300 1.7874609
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.235E+01 -.121E+01 -.117E+01 0.122E-02 -.242E-02 -.417E-03
-.128E+03 -.727E+03 -.413E+02 0.130E+03 0.729E+03 0.426E+02 -.245E+01 -.110E+01 -.133E+01 -.236E-03 -.190E-02 0.190E-03
-----------------------------------------------------------------------------------------------
0.149E+02 -.351E+02 0.244E+02 0.142E-12 -.682E-12 -.227E-12 -.149E+02 0.352E+02 -.244E+02 -.471E-02 0.229E-01 -.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11459 11.78429 0.69129 -0.021313 -0.015091 -0.002592
0.01907 13.69602 4.77980 0.128404 0.006931 -0.008703
1.91106 11.77301 2.17450 0.027383 0.025002 -0.021237
1.91623 13.79283 3.41767 -0.106844 -0.078427 0.056160
0.00000 6.00516 4.68704 -0.086625 -0.060456 0.926082
1.91578 6.00516 3.44091 0.057620 -0.474743 -0.891300
0.00000 7.85188 0.68394 0.070303 -0.470381 -0.758657
1.91578 7.85188 2.02538 -0.271310 0.454635 -0.092475
0.00000 9.78944 4.73287 0.149285 -0.285484 0.070529
1.91578 9.78944 3.39507 0.150975 -0.298069 0.039504
0.04306 11.72464 6.05030 -0.053827 -0.011399 -0.010080
0.02332 13.84614 10.20648 0.041478 -0.037132 -0.042437
1.92811 11.78756 7.47947 0.032861 -0.007719 -0.003542
1.87916 13.79631 8.80960 -0.036697 0.028756 -0.001609
1.91578 6.00516 8.85954 -0.623235 0.328280 0.065493
0.00000 7.85188 6.10257 0.022514 0.325316 -0.225307
1.91578 7.85188 7.44401 0.214662 0.167310 -0.240444
0.00000 9.78944 10.15150 0.431135 -0.280801 0.734824
1.91578 9.78944 8.81370 -0.009896 0.025840 -0.302325
3.73442 11.71684 0.73213 -0.020391 0.007069 0.017933
3.87592 13.76980 4.68259 0.129851 -0.049574 -0.017345
5.78240 11.72506 2.06226 0.027630 0.006213 -0.021142
5.81605 13.66388 3.37142 -0.139380 -0.020457 0.017666
3.83155 6.00516 4.68704 -0.124247 0.742731 1.106800
5.74733 6.00516 3.44091 0.239712 -0.299168 -0.387297
3.83155 7.85188 0.68394 0.001299 0.375265 -0.155043
5.74733 7.85188 2.02538 0.131273 0.328625 -0.250529
3.83155 9.78944 4.73287 -0.149461 -0.547484 0.242982
5.74733 9.78944 3.39507 -0.166571 -0.075605 0.016659
3.79083 11.77909 6.01023 -0.044308 0.024119 -0.014369
3.71742 13.74628 10.25266 0.024722 0.052885 0.059124
5.72470 11.67683 7.27161 0.044098 0.000394 -0.010392
5.71050 13.30443 9.04560 -0.015526 -0.026421 -0.009592
3.83155 6.00516 10.10567 -0.063601 -0.732409 1.202655
5.74733 6.00516 8.85954 1.169888 0.388441 -0.548871
5.74733 7.85188 7.44401 -0.203404 -0.149216 -0.005363
3.83155 9.78944 10.15150 -0.377121 -0.256518 0.394809
5.74733 9.78944 8.81370 -0.071643 0.353147 -0.687505
2.08616 16.84886 7.92987 0.034554 0.012976 -0.038909
3.96057 16.84518 5.42298 0.020951 0.063373 0.008595
1.85090 15.21658 7.84821 0.001241 -0.021996 0.009134
4.02496 15.22537 5.53676 -0.012335 -0.027896 0.007744
7.52526 15.01174 5.80136 -0.013699 0.011862 0.018503
1.73632 15.16241 2.50280 -0.022773 0.041900 -0.010222
0.08999 15.29352 0.16546 0.006391 0.043264 0.019976
5.82829 15.01360 2.29060 0.023279 0.015001 -0.020635
3.69189 15.02784 0.51031 0.031417 -0.059378 -0.028594
5.78426 11.76336 9.83251 0.003186 0.047821 -0.013913
-0.05919 4.61365 5.68968 -0.096476 -0.069558 0.056284
2.09506 4.53422 2.61422 -0.095054 0.212782 0.252845
1.78177 4.45621 8.20990 0.042438 0.167342 0.065129
3.91200 4.93144 5.94405 -0.064316 0.016132 0.089524
5.86268 4.44337 2.81602 -0.022251 -0.191937 -0.146976
3.78010 4.61172 0.29801 0.182203 -0.008466 -0.217009
6.35988 4.56532 8.25421 -0.182294 0.083189 0.141596
2.40722 17.48390 6.20777 -0.025544 0.001006 0.041642
3.96545 21.26768 5.07373 -0.000906 0.001913 -0.000700
2.88064 21.31880 4.91310 0.011804 0.002572 0.005400
1.55085 17.18747 5.57573 0.002295 0.000072 0.004394
4.40718 22.25439 4.88559 -0.008251 -0.005422 0.004125
2.43831 18.58467 6.23765 -0.002962 -0.004054 0.000742
4.40387 20.53394 4.38584 -0.007255 0.012686 0.008458
4.17471 20.96749 6.10863 -0.003912 0.008071 -0.012906
0.52000 15.05594 6.53169 -0.007533 -0.007472 -0.004649
2.33461 15.26110 1.72068 0.019430 0.009536 -0.035557
7.25571 15.34028 1.01212 -0.015662 0.006682 0.024989
5.60533 15.86661 2.72758 0.003542 0.002352 -0.001092
4.49976 15.06055 1.09098 -0.031571 -0.008980 -0.021770
5.74319 11.82220 10.83090 0.005403 -0.026013 -0.011416
7.47544 3.79651 5.17320 -0.039716 -0.044340 0.018552
2.62004 4.54794 1.78049 0.030797 -0.003689 -0.167796
0.88841 4.05919 8.25112 -0.059789 0.095597 -0.133390
3.11711 4.76625 6.50176 0.059458 -0.061050 -0.119295
5.03524 4.00332 2.55266 -0.015649 0.089148 -0.134189
4.25010 3.84208 10.75303 -0.213579 0.147045 0.143487
6.64756 4.60423 7.30345 -0.010471 -0.015826 -0.054270
3.64950 17.30534 9.16802 -0.008374 -0.000564 -0.000886
4.02511 17.44357 3.42465 0.001111 -0.003928 0.000497
0.42854 17.76862 8.70046 -0.012814 0.007068 0.011528
5.61786 17.70566 6.24729 -0.016006 -0.003222 -0.002032
-----------------------------------------------------------------------------------
total drift: 0.037846 0.086687 -0.010585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9557353092 eV
energy without entropy= -425.9919284587 energy(sigma->0) = -425.96779969
d Force = 0.1521129E-01[ 0.112E-01, 0.192E-01] d Energy = 0.1521282E-01-0.154E-05
d Force =-0.1100684E+02[-0.109E+02,-0.111E+02] d Ewald =-0.1100719E+02 0.351E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4263179E-01 (-0.1974574E+01)
number of electron 305.0000098 magnetization
augmentation part -2.5740257 magnetization
free energy = -0.425913100039E+03 energy without entropy= -0.425951851685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5156211E-01 (-0.5631193E-01)
number of electron 305.0000099 magnetization
augmentation part -2.5704861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
0.8325
free energy = -0.425964662153E+03 energy without entropy= -0.426002495013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1714320E-02 (-0.9549663E-03)
number of electron 305.0000099 magnetization
augmentation part -2.5690979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
free energy = -0.425962947833E+03 energy without entropy= -0.426001438568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2378125E-03 (-0.9485147E-03)
number of electron 305.0000099 magnetization
augmentation part -2.5756859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
1.9786 0.9717 0.7481
free energy = -0.425962710021E+03 energy without entropy= -0.426001158770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1668698E-03 (-0.2322207E-03)
number of electron 305.0000099 magnetization
augmentation part -2.5757738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.3020 0.8983 0.8983 0.8497
free energy = -0.425962876891E+03 energy without entropy= -0.426001419939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3872581E-05 (-0.1011630E-03)
number of electron 305.0000099 magnetization
augmentation part -2.5736731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.3874 0.9778 0.9778 0.7516 0.7516
free energy = -0.425962880763E+03 energy without entropy= -0.426001346305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4599708E-04 (-0.2046392E-04)
number of electron 305.0000099 magnetization
augmentation part -2.5736263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.4587 1.2304 1.2304 0.9154 0.9154 0.6854
free energy = -0.425962926760E+03 energy without entropy= -0.426001455207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4921888E-04 (-0.3776158E-05)
number of electron 305.0000099 magnetization
augmentation part -2.5732433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.5858 1.5890 0.9451 0.9451 1.1964 0.8372 0.6876
free energy = -0.425962975979E+03 energy without entropy= -0.426001475784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4213506E-04 (-0.3096664E-05)
number of electron 305.0000099 magnetization
augmentation part -2.5730180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.5854 1.4943 1.1531 0.9482 0.9482 0.6955 0.7917 0.7917
free energy = -0.425963018114E+03 energy without entropy= -0.426001524989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 10) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1142772E-04 (-0.4369888E-06)
number of electron 305.0000099 magnetization
augmentation part -2.5732069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
2.6739 1.9185 1.0646 1.0646 0.9492 0.9492 0.9684 0.9684 0.6817
free energy = -0.425963029542E+03 energy without entropy= -0.426001538123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 11) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.2800910E-04 (-0.7022709E-06)
number of electron 305.0000099 magnetization
augmentation part -2.5733555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.7199 2.0467 1.2435 1.2435 0.8857 0.8857 0.9627 0.6913 0.8428 0.8428
free energy = -0.425963057551E+03 energy without entropy= -0.426001563645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 12) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1642729E-04 (-0.3999952E-06)
number of electron 305.0000099 magnetization
augmentation part -2.5734015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.7697 2.1647 1.3259 1.3259 1.0177 1.0177 0.9195 0.9195 0.6848 0.8772
0.8772
free energy = -0.425963073978E+03 energy without entropy= -0.426001582354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1753706E-04 (-0.2351189E-06)
number of electron 305.0000099 magnetization
augmentation part -2.5734195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.8762 2.2018 1.2107 1.2107 1.3668 1.3668 0.8930 0.8930 0.9431 0.9431
0.6984 0.7623
free energy = -0.425963091515E+03 energy without entropy= -0.426001597943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 14) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1282820E-04 (-0.3524478E-06)
number of electron 305.0000099 magnetization
augmentation part -2.5733644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
3.1374 2.4591 1.1173 1.1173 1.3189 1.3189 0.9431 0.9431 1.0179 1.0179
0.6887 0.7947 0.7947
free energy = -0.425963104344E+03 energy without entropy= -0.426001611056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 15) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5964615E-05 (-0.7914855E-07)
number of electron 305.0000099 magnetization
augmentation part -2.5733644 magnetization
free energy = -0.425963110308E+03 energy without entropy= -0.426001617242E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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31 -89.0103 32 -88.5560 33 -88.8104 34 -89.2063 35 -89.4423
36 -88.6110 37 -88.5923 38 -88.6779 39 -90.4905 40 -90.4502
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51 -76.3173 52 -76.5265 53 -76.0579 54 -76.3853 55 -76.2284
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71 -39.4339 72 -40.2130 73 -40.2705 74 -40.3036 75 -40.5296
76 -39.7453 77 -95.9433 78 -96.1740 79 -95.8831 80 -95.8729
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25485.93982-30824.89281 25917.81708 48.84619 197.73955 -152.71455
Hartree 29440.42425-26073.06580 29396.85151 40.24487 61.83708 -61.57117
E(xc) -1156.52523 -1154.57579 -1154.21536 0.10870 0.71892 -0.38957
Local -59089.45676 52845.79340-59385.96744 -78.72281 -221.83047 197.00663
n-local 1434.45985 1431.42573 1424.56146 -1.07812 1.20989 -2.28192
augment -205.69392 -210.85340 -209.37539 -0.14527 -1.88701 2.30142
Kinetic 3974.21325 3843.60102 3884.99969 -8.94327 -39.03443 19.86460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.7217424 -13.2071632 4.0320405 0.3102772 -1.2464681 2.2154467
in kB 9.6908788 -10.0606516 3.0714358 0.2363559 -0.9495060 1.6876324
external PRESSURE = 0.9005544 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.144E+03 -.225E+01 -.662E+00 -.191E+01 0.441E-03 -.201E-03 0.268E-03
-.987E+00 -.757E+03 0.172E+03 0.590E+00 0.758E+03 -.174E+03 0.393E+00 -.124E+01 0.268E+01 0.983E-04 -.296E-03 0.566E-06
0.121E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.238E+01 -.125E+01 -.118E+01 -.241E-03 0.512E-05 -.131E-03
-.128E+03 -.727E+03 -.409E+02 0.130E+03 0.729E+03 0.423E+02 -.250E+01 -.112E+01 -.133E+01 0.179E-03 -.434E-04 0.201E-03
-----------------------------------------------------------------------------------------------
0.152E+02 -.363E+02 0.302E+02 -.568E-13 0.455E-12 0.284E-13 -.152E+02 0.364E+02 -.302E+02 -.178E-03 0.143E-01 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11536 11.78633 0.68842 -0.020344 -0.021736 0.009712
0.01897 13.69722 4.78123 0.121835 -0.019635 -0.054443
1.91088 11.77149 2.17297 0.024375 0.046743 -0.021655
1.91437 13.79438 3.41519 -0.059814 -0.235420 0.176861
0.00000 6.00516 4.68704 -0.124966 0.016540 0.910169
1.91578 6.00516 3.44091 0.071374 -0.525786 -0.875854
0.00000 7.85188 0.68394 0.065846 -0.477563 -0.762748
1.91578 7.85188 2.02538 -0.275495 0.459755 -0.092784
0.00000 9.78944 4.73287 0.149062 -0.281291 0.069761
1.91578 9.78944 3.39507 0.156422 -0.299986 0.042934
0.04260 11.72546 6.04906 -0.054640 -0.021150 -0.004134
0.02507 13.85083 10.20879 0.032589 -0.175331 -0.140035
1.92704 11.78696 7.47863 0.031806 0.006187 0.001602
1.88032 13.79838 8.80780 -0.056700 -0.057974 0.054133
1.91578 6.00516 8.85954 -0.654567 0.232870 0.046530
0.00000 7.85188 6.10257 0.019016 0.332130 -0.228822
1.91578 7.85188 7.44401 0.225571 0.172456 -0.237637
0.00000 9.78944 10.15150 0.432522 -0.272759 0.738802
1.91578 9.78944 8.81370 -0.015664 0.026724 -0.302824
3.73540 11.71708 0.73127 -0.025918 -0.003545 0.034664
3.87709 13.76820 4.68140 0.079734 0.001844 0.010698
5.78414 11.72496 2.06198 0.025787 -0.000986 -0.037988
5.81497 13.66258 3.37136 -0.102480 0.015604 0.000382
3.83155 6.00516 4.68704 -0.071260 0.788855 1.079103
5.74733 6.00516 3.44091 0.232290 -0.241381 -0.389684
3.83155 7.85188 0.68394 -0.002589 0.384187 -0.166338
5.74733 7.85188 2.02538 0.138050 0.328972 -0.249908
3.83155 9.78944 4.73287 -0.146781 -0.557772 0.242642
5.74733 9.78944 3.39507 -0.172193 -0.074592 0.013697
3.79043 11.77838 6.01063 -0.035739 0.023059 -0.014607
3.72001 13.74135 10.24795 -0.020428 0.274624 0.236977
5.72520 11.67665 7.27180 0.036007 -0.001415 -0.025245
5.71129 13.30255 9.04639 0.027001 0.043232 -0.046654
3.83155 6.00516 10.10567 -0.076845 -0.695509 1.259956
5.74733 6.00516 8.85954 1.152502 0.368503 -0.507136
5.74733 7.85188 7.44401 -0.205402 -0.147732 -0.005997
3.83155 9.78944 10.15150 -0.377697 -0.255939 0.399180
5.74733 9.78944 8.81370 -0.063010 0.342616 -0.686569
2.08467 16.84669 7.93010 0.090715 0.120178 -0.037047
3.95683 16.84562 5.42579 0.170240 0.030028 -0.068373
1.85110 15.21588 7.85011 -0.005682 0.013913 -0.040494
4.02440 15.22572 5.53872 -0.022812 -0.073923 -0.017352
7.52470 15.01104 5.80293 -0.020363 0.037663 0.029997
1.73818 15.15918 2.50593 -0.089368 0.184062 -0.071199
0.09081 15.29210 0.16776 0.039756 0.152986 0.041232
5.82923 15.01384 2.28905 0.018331 0.013491 0.023223
3.68982 15.03223 0.51205 0.133021 -0.243861 -0.108111
5.78265 11.76464 9.83073 0.017757 -0.011996 -0.008017
-0.08110 4.62072 5.69481 -0.035722 -0.104864 0.074814
2.10346 4.52994 2.62322 0.020921 0.221029 0.013989
1.77794 4.45128 8.21485 -0.040755 0.196524 0.062600
3.92482 4.95705 5.96476 -0.024553 0.036714 -0.030784
5.84938 4.44426 2.81896 0.344828 -0.036179 -0.028175
3.78718 4.61921 0.31661 0.156126 0.113517 -0.294764
6.35025 4.55602 8.26543 -0.103909 0.131426 -0.026987
2.40914 17.48409 6.20482 -0.122749 -0.005070 0.185865
3.96483 21.26961 5.07434 0.000926 -0.000725 -0.001256
2.88040 21.32026 4.91415 -0.003033 0.003538 0.004159
1.55237 17.18691 5.57580 -0.025177 -0.007371 -0.024451
4.40592 22.25609 4.88621 -0.002507 0.008830 0.002608
2.43736 18.58417 6.23742 0.002327 0.014909 -0.001040
4.40313 20.53667 4.38626 -0.001286 0.001688 -0.000930
4.17478 20.96923 6.10858 -0.001677 0.004931 0.000672
0.51946 15.05544 6.53265 -0.003043 -0.006918 0.003588
2.33192 15.26065 1.72248 0.071578 0.020028 -0.092524
7.25624 15.34006 1.01274 -0.049175 0.017434 0.076841
5.60567 15.86630 2.72869 0.007825 -0.022591 -0.020005
4.50192 15.05985 1.09273 -0.134940 -0.010690 -0.093201
5.74376 11.82224 10.82819 0.006391 -0.027281 0.030355
7.46698 3.80692 5.17096 -0.055460 -0.101948 0.035640
2.61396 4.53989 1.77272 -0.095281 0.010347 0.080218
0.87075 4.07886 8.19225 0.053950 0.144800 -0.086372
3.11561 4.78975 6.49497 -0.028740 -0.114668 0.021098
5.03305 4.03298 2.50906 -0.364613 -0.097023 -0.269518
4.25273 3.86034 10.75085 -0.170266 -0.009829 0.143966
6.64850 4.60234 7.31449 -0.092749 -0.043170 0.050600
3.65148 17.30487 9.16912 -0.061848 -0.014575 -0.040512
4.02555 17.44317 3.42535 -0.003532 -0.010166 0.016921
0.42747 17.77084 8.70069 0.016746 -0.016778 -0.003460
5.61852 17.70623 6.24737 -0.051456 -0.015802 -0.010557
-----------------------------------------------------------------------------------
total drift: 0.028579 0.088602 -0.030068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9631103082 eV
energy without entropy= -426.0016172416 energy(sigma->0) = -425.97594595
d Force = 0.7490921E-02[-0.749E-02, 0.225E-01] d Energy = 0.7374999E-02 0.116E-03
d Force =-0.2133323E+02[-0.209E+02,-0.218E+02] d Ewald =-0.2133423E+02 0.997E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2821548E-02 (-0.3668665E+00)
number of electron 305.0000064 magnetization
augmentation part -2.5754117 magnetization
free energy = -0.425965925891E+03 energy without entropy= -0.426005449604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.9238759E-02 (-0.1001395E-01)
number of electron 305.0000065 magnetization
augmentation part -2.5762160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
0.8382
free energy = -0.425975164650E+03 energy without entropy= -0.426014252215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2884376E-03 (-0.1556001E-03)
number of electron 305.0000065 magnetization
augmentation part -2.5747496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
1.0956 1.6636
free energy = -0.425974876213E+03 energy without entropy= -0.426014129648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1443433E-04 (-0.1990146E-03)
number of electron 305.0000065 magnetization
augmentation part -2.5761940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.0133 0.9803 0.6954
free energy = -0.425974890647E+03 energy without entropy= -0.426014115425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1459510E-04 (-0.4217614E-04)
number of electron 305.0000065 magnetization
augmentation part -2.5759982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.2713 0.9649 0.9649 0.8144
free energy = -0.425974905242E+03 energy without entropy= -0.426014156578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1910572E-05 (-0.2819265E-04)
number of electron 305.0000065 magnetization
augmentation part -2.5752224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
2.3947 0.9759 0.9759 0.7862 0.7862
free energy = -0.425974907153E+03 energy without entropy= -0.426014134382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.7706316E-05 (-0.3374982E-05)
number of electron 305.0000065 magnetization
augmentation part -2.5752224 magnetization
free energy = -0.425974914859E+03 energy without entropy= -0.426014166918E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6376 2 -88.8162 3 -88.4162 4 -88.7430 5 -89.0746
6 -89.0780 7 -88.3412 8 -88.5530 9 -88.6156 10 -88.5218
11 -88.5214 12 -88.8062 13 -88.7645 14 -89.1976 15 -89.3546
16 -88.6560 17 -88.6919 18 -88.5410 19 -88.6631 20 -88.6643
21 -89.1183 22 -88.6914 23 -89.0967 24 -89.7083 25 -89.0767
26 -88.5773 27 -88.5763 28 -88.6120 29 -88.6450 30 -88.5837
31 -89.0068 32 -88.5544 33 -88.8076 34 -89.2087 35 -89.4406
36 -88.6102 37 -88.5916 38 -88.6770 39 -90.4890 40 -90.4519
41 -76.4929 42 -76.2213 43 -75.6489 44 -75.4167 45 -75.5112
46 -76.5312 47 -75.8559 48 -76.3899 49 -76.4524 50 -75.7627
51 -76.3261 52 -76.5405 53 -76.0551 54 -76.4086 55 -76.2389
56 -54.0344 57 -53.1097 58 -36.6711 59 -37.8510 60 -36.6579
61 -37.8815 62 -36.6084 63 -36.6500 64 -39.6238 65 -39.0445
66 -39.3384 67 -40.3447 68 -39.4481 69 -40.2991 70 -40.5554
71 -39.4338 72 -40.1994 73 -40.2892 74 -40.2152 75 -40.5965
76 -39.7555 77 -95.9445 78 -96.1745 79 -95.8776 80 -95.8774
E-fermi : 0.7680 XC(G=0): -5.6939 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9545 2.00000
2 -20.8184 2.00000
3 -20.8006 2.00000
4 -20.7380 2.00000
5 -20.6502 2.00000
6 -20.5137 2.00000
7 -20.5080 2.00000
8 -20.3404 2.00000
9 -20.3141 2.00000
10 -20.2396 2.00000
11 -20.1023 2.00000
12 -19.9231 2.00000
13 -19.8961 2.00000
14 -19.8607 2.00000
15 -19.6272 2.00000
16 -16.3234 2.00000
17 -16.1620 2.00000
18 -15.6371 2.00000
19 -15.5677 2.00000
20 -13.0667 2.00000
21 -12.0421 2.00000
22 -11.0613 2.00000
23 -10.6413 2.00000
24 -10.5798 2.00000
25 -10.3033 2.00000
26 -10.0962 2.00000
27 -9.8984 2.00000
28 -9.7557 2.00000
29 -9.7130 2.00000
30 -9.4424 2.00000
31 -9.3907 2.00000
32 -9.2885 2.00000
33 -9.2544 2.00000
34 -9.1024 2.00000
35 -9.0862 2.00000
36 -9.0552 2.00000
37 -8.9729 2.00000
38 -8.8860 2.00000
39 -8.7846 2.00000
40 -8.5888 2.00000
41 -8.4817 2.00000
42 -8.4053 2.00000
43 -8.3535 2.00000
44 -8.3270 2.00000
45 -8.1651 2.00000
46 -8.0320 2.00000
47 -7.7126 2.00000
48 -7.6674 2.00000
49 -7.6145 2.00000
50 -7.4307 2.00000
51 -7.3001 2.00000
52 -7.2179 2.00000
53 -7.1924 2.00000
54 -6.9719 2.00000
55 -6.7221 2.00000
56 -6.6342 2.00000
57 -6.5471 2.00000
58 -6.5053 2.00000
59 -6.4534 2.00000
60 -6.3951 2.00000
61 -6.2449 2.00000
62 -6.1450 2.00000
63 -6.0135 2.00000
64 -5.9820 2.00000
65 -5.8592 2.00000
66 -5.8073 2.00000
67 -5.7672 2.00000
68 -5.6676 2.00000
69 -5.6072 2.00000
70 -5.5289 2.00000
71 -5.4337 2.00000
72 -5.2774 2.00000
73 -5.1954 2.00000
74 -5.1398 2.00000
75 -5.1282 2.00000
76 -5.0282 2.00000
77 -4.9180 2.00000
78 -4.7930 2.00000
79 -4.6993 2.00000
80 -4.6579 2.00000
81 -4.5927 2.00000
82 -4.5425 2.00000
83 -4.4974 2.00000
84 -4.4668 2.00000
85 -4.4559 2.00000
86 -4.4347 2.00000
87 -4.3930 2.00000
88 -4.3676 2.00000
89 -4.3184 2.00000
90 -4.1970 2.00000
91 -4.1751 2.00000
92 -4.1352 2.00000
93 -4.0679 2.00000
94 -3.9865 2.00000
95 -3.9809 2.00000
96 -3.8935 2.00000
97 -3.8579 2.00000
98 -3.7726 2.00000
99 -3.7053 2.00000
100 -3.6739 2.00000
101 -3.6460 2.00000
102 -3.5534 2.00000
103 -3.5495 2.00000
104 -3.4835 2.00000
105 -3.4163 2.00000
106 -3.3909 2.00000
107 -3.3735 2.00000
108 -3.3475 2.00000
109 -3.2745 2.00000
110 -3.2207 2.00000
111 -3.1979 2.00000
112 -3.0495 2.00000
113 -2.9546 2.00000
114 -2.8874 2.00000
115 -2.8604 2.00000
116 -2.8486 2.00000
117 -2.7589 2.00000
118 -2.7268 2.00000
119 -2.6454 2.00000
120 -2.6395 2.00000
121 -2.6318 2.00000
122 -2.6028 2.00000
123 -2.5592 2.00000
124 -2.5250 2.00000
125 -2.4124 2.00000
126 -2.2826 2.00000
127 -2.2293 2.00000
128 -2.0994 2.00000
129 -1.8899 2.00000
130 -1.7716 2.00000
131 -1.6915 2.00000
132 -1.6315 2.00000
133 -1.5753 2.00000
134 -1.4372 2.00000
135 -1.3988 2.00000
136 -1.2764 2.00000
137 -1.2453 2.00000
138 -1.2017 2.00000
139 -1.0726 2.00000
140 -1.0322 2.00000
141 -0.9905 2.00000
142 -0.9345 2.00000
143 -0.8818 2.00000
144 -0.7946 2.00000
145 -0.6741 2.00000
146 -0.6241 2.00000
147 -0.5135 2.00000
148 -0.3015 2.00000
149 -0.2521 2.00000
150 -0.0355 2.00000
151 0.3212 2.00699
152 0.5425 2.06759
153 0.9166 0.05195
154 0.9953 -0.06821
155 1.2108 -0.00754
156 1.5186 -0.00000
157 1.7271 -0.00000
158 1.8294 -0.00000
159 1.8551 -0.00000
160 1.9693 -0.00000
161 2.0148 -0.00000
162 2.0961 -0.00000
163 2.1706 -0.00000
164 2.2154 -0.00000
165 2.3369 -0.00000
166 2.4049 -0.00000
167 2.5223 -0.00000
168 2.6237 -0.00000
169 2.7178 -0.00000
170 2.7844 -0.00000
171 2.8247 -0.00000
172 2.9361 -0.00000
173 3.0482 -0.00000
174 3.1887 -0.00000
175 3.2701 -0.00000
176 3.3357 -0.00000
177 3.4472 -0.00000
178 3.5067 -0.00000
179 3.5812 -0.00000
180 3.6545 -0.00000
181 3.7203 -0.00000
182 3.7615 -0.00000
183 3.7712 -0.00000
184 3.8281 -0.00000
185 3.9035 -0.00000
186 3.9917 -0.00000
187 4.0338 -0.00000
188 4.1117 -0.00000
189 4.1452 -0.00000
190 4.1943 -0.00000
191 4.2392 -0.00000
192 4.2626 -0.00000
193 4.3614 -0.00000
194 4.4589 -0.00000
195 4.4992 -0.00000
196 4.5782 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9540 2.00000
2 -20.7954 2.00000
3 -20.7837 2.00000
4 -20.7730 2.00000
5 -20.6514 2.00000
6 -20.5132 2.00000
7 -20.5069 2.00000
8 -20.3451 2.00000
9 -20.3068 2.00000
10 -20.2425 2.00000
11 -20.1226 2.00000
12 -19.9217 2.00000
13 -19.8965 2.00000
14 -19.8404 2.00000
15 -19.6303 2.00000
16 -16.3049 2.00000
17 -16.1709 2.00000
18 -15.6802 2.00000
19 -15.5372 2.00000
20 -13.0671 2.00000
21 -12.0420 2.00000
22 -10.6410 2.00000
23 -10.6167 2.00000
24 -10.4938 2.00000
25 -10.2190 2.00000
26 -10.2057 2.00000
27 -10.0403 2.00000
28 -9.9147 2.00000
29 -9.7399 2.00000
30 -9.6492 2.00000
31 -9.4784 2.00000
32 -9.4108 2.00000
33 -9.3153 2.00000
34 -9.2312 2.00000
35 -9.1871 2.00000
36 -9.1154 2.00000
37 -9.0244 2.00000
38 -8.8984 2.00000
39 -8.8621 2.00000
40 -8.7745 2.00000
41 -8.6039 2.00000
42 -8.5051 2.00000
43 -8.4007 2.00000
44 -8.2527 2.00000
45 -8.0581 2.00000
46 -7.9825 2.00000
47 -7.8498 2.00000
48 -7.5849 2.00000
49 -7.4365 2.00000
50 -7.3911 2.00000
51 -7.3587 2.00000
52 -7.2474 2.00000
53 -7.0469 2.00000
54 -6.9714 2.00000
55 -6.7537 2.00000
56 -6.6567 2.00000
57 -6.5418 2.00000
58 -6.3714 2.00000
59 -6.3061 2.00000
60 -6.0939 2.00000
61 -6.0198 2.00000
62 -5.9850 2.00000
63 -5.9408 2.00000
64 -5.7675 2.00000
65 -5.7067 2.00000
66 -5.5656 2.00000
67 -5.5281 2.00000
68 -5.4905 2.00000
69 -5.4227 2.00000
70 -5.3754 2.00000
71 -5.2657 2.00000
72 -5.2278 2.00000
73 -5.0866 2.00000
74 -5.0059 2.00000
75 -4.8772 2.00000
76 -4.8495 2.00000
77 -4.7663 2.00000
78 -4.6947 2.00000
79 -4.6721 2.00000
80 -4.6219 2.00000
81 -4.5641 2.00000
82 -4.5189 2.00000
83 -4.4763 2.00000
84 -4.4617 2.00000
85 -4.4365 2.00000
86 -4.3939 2.00000
87 -4.3688 2.00000
88 -4.3146 2.00000
89 -4.2765 2.00000
90 -4.2690 2.00000
91 -4.1827 2.00000
92 -4.1578 2.00000
93 -4.0467 2.00000
94 -4.0266 2.00000
95 -3.9910 2.00000
96 -3.9438 2.00000
97 -3.8645 2.00000
98 -3.8473 2.00000
99 -3.8280 2.00000
100 -3.7605 2.00000
101 -3.7243 2.00000
102 -3.6846 2.00000
103 -3.6145 2.00000
104 -3.5243 2.00000
105 -3.4976 2.00000
106 -3.4667 2.00000
107 -3.3757 2.00000
108 -3.3078 2.00000
109 -3.2906 2.00000
110 -3.2752 2.00000
111 -3.1919 2.00000
112 -3.0967 2.00000
113 -3.0328 2.00000
114 -2.9900 2.00000
115 -2.9564 2.00000
116 -2.8604 2.00000
117 -2.8342 2.00000
118 -2.8236 2.00000
119 -2.7871 2.00000
120 -2.5917 2.00000
121 -2.5760 2.00000
122 -2.5512 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25498.04591-30842.09215 25934.97128 46.98754 199.80290 -148.87370
Hartree 29452.25436-26086.29150 29409.93105 39.86035 61.92318 -60.62508
E(xc) -1156.51870 -1154.58399 -1154.19935 0.10034 0.72228 -0.35853
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.5331191 -13.0625903 4.0314164 0.1013180 -1.1432027 2.0170648
in kB 9.5471936 -9.9505221 3.0709604 0.0771797 -0.8708429 1.5365136
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.114E+01 0.124E+03 -.260E+02 -.146E+01 -.123E+03 0.243E+02 0.174E+00 -.163E+01 0.198E+01 -.106E-03 -.172E-02 0.971E-05
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0.381E+01 0.746E+01 0.447E+02 -.411E+01 -.808E+01 -.445E+02 0.321E+00 0.618E+00 -.271E+00 0.540E-03 -.213E-03 0.371E-03
0.568E+01 -.212E+03 0.826E+02 -.506E+01 0.212E+03 -.810E+02 -.598E+00 0.564E+00 -.166E+01 -.685E-04 -.320E-03 -.240E-03
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0.274E+01 0.157E+03 0.400E+02 -.250E+01 -.159E+03 -.407E+02 -.294E+00 0.223E+01 -.655E-01 0.928E-05 -.132E-02 0.308E-04
0.358E+01 -.409E+03 -.359E+02 -.272E+01 0.409E+03 0.308E+02 -.794E+00 0.451E-01 0.509E+01 0.712E-03 -.882E-03 -.105E-02
-.121E+02 -.400E+03 0.225E+02 0.721E+01 0.399E+03 -.192E+02 0.506E+01 0.115E+01 -.344E+01 0.646E-03 -.249E-03 0.539E-03
0.105E+02 -.298E+03 0.802E+00 -.135E+02 0.290E+03 -.164E+02 0.295E+01 0.758E+01 0.156E+02 0.351E-03 -.187E-02 -.585E-04
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0.665E+02 -.386E+03 0.764E+01 -.947E+02 0.409E+03 -.161E+02 0.282E+02 -.226E+02 0.843E+01 -.951E-03 0.144E-02 0.390E-02
0.652E+02 -.470E+03 -.115E+02 -.905E+02 0.493E+03 0.222E+02 0.252E+02 -.227E+02 -.107E+02 -.158E-02 0.437E-02 0.759E-03
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0.191E+02 -.445E+03 0.231E+02 -.455E+02 0.466E+03 -.266E+02 0.264E+02 -.217E+02 0.344E+01 0.281E-02 -.423E-02 -.303E-02
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0.584E+02 0.623E+03 0.171E+02 -.741E+02 -.649E+03 -.492E+00 0.157E+02 0.266E+02 -.167E+02 0.687E-02 0.660E-02 0.129E-01
-.401E+02 0.606E+03 -.278E+02 0.715E+02 -.620E+03 0.211E+02 -.315E+02 0.140E+02 0.680E+01 -.186E-02 0.828E-02 0.241E-02
-.337E+02 0.546E+03 -.299E+02 0.677E+02 -.559E+03 0.348E+02 -.340E+02 0.132E+02 -.493E+01 0.719E-02 0.327E-01 0.154E-01
-.688E+02 0.613E+03 0.600E+02 0.104E+03 -.625E+03 -.576E+02 -.352E+02 0.117E+02 -.248E+01 0.575E-03 0.933E-02 0.217E-02
0.850E+01 0.567E+03 -.175E+02 -.254E+02 -.558E+03 0.469E+02 0.169E+02 -.902E+01 -.296E+02 0.111E-01 0.148E-01 0.752E-02
0.120E+02 0.610E+03 -.888E+02 -.135E+02 -.638E+03 0.111E+03 0.142E+01 0.275E+02 -.223E+02 -.159E-01 0.664E-02 0.105E-01
0.381E+02 -.419E+03 0.284E+02 -.371E+02 0.418E+03 -.275E+02 -.114E+01 0.102E+01 -.744E+00 -.397E-03 -.138E-03 0.128E-02
-.361E+00 -.259E+03 0.135E+02 0.503E+00 0.259E+03 -.136E+02 -.142E+00 0.124E+00 0.834E-01 -.228E-03 -.114E-02 0.479E-03
0.525E+02 -.650E+02 0.116E+02 -.579E+02 0.653E+02 -.124E+02 0.542E+01 -.263E+00 0.813E+00 0.191E-03 -.389E-03 0.122E-03
0.460E+02 -.914E+02 0.397E+02 -.503E+02 0.900E+02 -.428E+02 0.423E+01 0.140E+01 0.311E+01 -.159E-04 -.237E-04 0.280E-03
-.213E+02 -.861E+02 0.113E+02 0.235E+02 0.910E+02 -.122E+02 -.221E+01 -.494E+01 0.945E+00 -.172E-03 -.683E-03 0.147E-03
0.900E+01 -.152E+03 0.271E+01 -.890E+01 0.158E+03 -.259E+01 -.972E-01 -.545E+01 -.121E+00 0.373E-04 -.345E-03 0.111E-03
-.221E+02 -.477E+02 0.393E+02 0.243E+02 0.440E+02 -.428E+02 -.222E+01 0.369E+01 0.347E+01 -.300E-04 -.379E-03 0.189E-03
-.106E+02 -.599E+02 -.487E+02 0.117E+02 0.584E+02 0.538E+02 -.108E+01 0.150E+01 -.518E+01 -.460E-04 -.408E-03 -.151E-03
-.303E+02 -.585E+02 -.460E+02 0.354E+02 0.591E+02 0.520E+02 -.514E+01 -.528E+00 -.590E+01 -.113E-03 0.115E-04 -.898E-05
-.298E+02 -.865E+02 0.507E+02 0.344E+02 0.875E+02 -.570E+02 -.451E+01 -.993E+00 0.620E+01 -.249E-03 0.612E-04 0.374E-03
0.315E+02 -.896E+02 -.559E+02 -.355E+02 0.902E+02 0.628E+02 0.394E+01 -.589E+00 -.690E+01 0.193E-03 0.209E-04 -.171E-03
0.282E+01 -.152E+03 -.251E+02 -.458E+01 0.159E+03 0.285E+02 0.176E+01 -.692E+01 -.336E+01 0.190E-04 -.283E-03 -.497E-04
-.501E+02 -.748E+02 -.277E+02 0.560E+02 0.751E+02 0.320E+02 -.596E+01 -.395E+00 -.438E+01 0.925E-04 -.197E-03 -.971E-04
0.241E+01 -.169E+01 -.705E+02 -.266E+01 0.198E+01 0.773E+02 0.263E+00 -.315E+00 -.675E+01 -.131E-03 -.721E-04 -.222E-03
0.658E+01 0.174E+03 0.420E+02 -.756E+01 -.181E+03 -.463E+02 0.917E+00 0.695E+01 0.431E+01 0.122E-04 0.794E-03 0.606E-04
-.202E+02 0.977E+02 0.592E+02 0.238E+02 -.978E+02 -.657E+02 -.378E+01 0.193E+00 0.659E+01 0.262E-03 0.943E-03 0.542E-03
0.615E+02 0.133E+03 -.651E+01 -.687E+02 -.136E+03 0.600E+01 0.733E+01 0.312E+01 0.447E+00 0.148E-02 0.152E-02 -.561E-03
0.561E+02 0.104E+03 -.369E+02 -.627E+02 -.106E+03 0.414E+02 0.656E+01 0.156E+01 -.441E+01 -.964E-03 0.145E-02 0.765E-03
0.575E+02 0.138E+03 0.296E+02 -.645E+02 -.141E+03 -.327E+02 0.688E+01 0.359E+01 0.290E+01 -.135E-03 0.136E-02 -.628E-05
-.404E+02 0.166E+03 0.324E+02 0.442E+02 -.173E+03 -.357E+02 -.387E+01 0.648E+01 0.330E+01 0.557E-03 0.958E-03 0.138E-03
-.118E+02 0.920E+02 0.532E+02 0.139E+02 -.919E+02 -.602E+02 -.226E+01 -.154E+00 0.712E+01 0.904E-03 0.105E-02 -.274E-02
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.144E+03 -.225E+01 -.658E+00 -.191E+01 0.488E-03 -.161E-02 -.154E-02
-.965E+00 -.757E+03 0.172E+03 0.568E+00 0.758E+03 -.174E+03 0.392E+00 -.124E+01 0.268E+01 0.783E-03 -.931E-03 0.250E-02
0.121E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.239E+01 -.126E+01 -.119E+01 -.115E-02 0.115E-02 -.153E-02
-.128E+03 -.728E+03 -.409E+02 0.130E+03 0.729E+03 0.423E+02 -.248E+01 -.111E+01 -.133E+01 -.179E-02 -.770E-03 -.728E-03
-----------------------------------------------------------------------------------------------
0.154E+02 -.372E+02 0.328E+02 0.568E-13 0.182E-11 0.171E-12 -.154E+02 0.372E+02 -.329E+02 -.629E-02 0.708E-01 0.602E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11544 11.78696 0.68728 -0.013454 -0.027755 0.013321
0.02049 13.69750 4.78116 0.066816 -0.010079 -0.041417
1.91111 11.77142 2.17202 0.015341 0.038313 -0.017212
1.91277 13.79202 3.41637 -0.020270 -0.159493 0.124113
0.00000 6.00516 4.68704 -0.144747 0.028275 0.921318
1.91578 6.00516 3.44091 0.073804 -0.501837 -0.845359
0.00000 7.85188 0.68394 0.064452 -0.480810 -0.764848
1.91578 7.85188 2.02538 -0.278300 0.464602 -0.091690
0.00000 9.78944 4.73287 0.149249 -0.282393 0.067351
1.91578 9.78944 3.39507 0.157809 -0.296714 0.041455
0.04168 11.72555 6.04846 -0.035842 -0.020902 -0.000885
0.02626 13.85064 10.20800 0.017608 -0.115877 -0.099448
1.92697 11.78677 7.47827 0.022268 0.009250 0.004152
1.88010 13.79854 8.80770 -0.031178 -0.061367 0.057760
1.91578 6.00516 8.85954 -0.661910 0.248201 0.056618
0.00000 7.85188 6.10257 0.017834 0.335125 -0.229695
1.91578 7.85188 7.44401 0.229187 0.176011 -0.234776
0.00000 9.78944 10.15150 0.432876 -0.270662 0.739511
1.91578 9.78944 8.81370 -0.017290 0.026951 -0.304054
3.73550 11.71714 0.73134 -0.014825 0.000486 0.028492
3.87864 13.76751 4.68101 0.036888 0.012760 0.025452
5.78524 11.72490 2.06137 0.014601 -0.002853 -0.034647
5.81316 13.66221 3.37134 -0.049165 0.022360 -0.011550
3.83155 6.00516 4.68704 -0.048343 0.816824 1.058823
5.74733 6.00516 3.44091 0.234093 -0.219497 -0.391553
3.83155 7.85188 0.68394 -0.004720 0.387578 -0.170694
5.74733 7.85188 2.02538 0.140493 0.329033 -0.248968
3.83155 9.78944 4.73287 -0.146317 -0.560847 0.242250
5.74733 9.78944 3.39507 -0.173437 -0.072037 0.010992
3.78979 11.77836 6.01062 -0.019460 0.019390 -0.013379
3.72090 13.74271 10.24893 -0.028791 0.223019 0.187346
5.72588 11.67654 7.27156 0.018307 -0.000602 -0.025421
5.71200 13.30227 9.04614 0.025018 0.059604 -0.050194
3.83155 6.00516 10.10567 -0.073826 -0.644328 1.250686
5.74733 6.00516 8.85954 1.129529 0.397654 -0.481626
5.74733 7.85188 7.44401 -0.205077 -0.146719 -0.005609
3.83155 9.78944 10.15150 -0.379772 -0.253765 0.401384
5.74733 9.78944 8.81370 -0.058214 0.341085 -0.686646
2.08518 16.84728 7.92973 0.064488 0.095559 -0.010929
3.95738 16.84621 5.42615 0.143764 -0.013626 -0.061060
1.85112 15.21575 7.85043 -0.004457 0.038191 -0.045910
4.02385 15.22492 5.53937 -0.020079 -0.043361 -0.024588
7.52419 15.01122 5.80401 -0.022814 0.020561 0.004043
1.73785 15.16013 2.50639 -0.067591 0.125441 -0.048815
0.09169 15.29345 0.16930 0.032529 0.096975 0.011901
5.82988 15.01412 2.28866 0.011109 -0.006645 0.029747
3.69062 15.03102 0.51143 0.099130 -0.198956 -0.094711
5.78216 11.76505 9.82984 0.016528 -0.028271 0.002428
-0.09126 4.62249 5.69805 -0.005977 -0.107093 0.057851
2.10744 4.53091 2.62738 0.049857 0.166206 -0.079285
1.77571 4.45163 8.21785 -0.121321 0.141725 0.033395
3.93018 4.96886 5.97353 -0.042456 0.023436 -0.049149
5.84795 4.44418 2.81989 0.076193 -0.176881 -0.133288
3.79234 4.62400 0.32103 0.066763 0.221345 -0.215428
6.34465 4.55360 8.27005 -0.066313 0.113367 -0.075314
2.40840 17.48411 6.20592 -0.097321 -0.004690 0.148120
3.96457 21.27046 5.07459 -0.000673 0.002125 -0.000405
2.88026 21.32095 4.91467 -0.008446 0.003661 0.003296
1.55271 17.18656 5.57552 -0.026063 -0.007428 -0.020167
4.40532 22.25696 4.88652 -0.000708 0.012835 0.001738
2.43698 18.58414 6.23730 0.000511 0.017973 0.001400
4.40278 20.53790 4.38643 0.001678 -0.003438 -0.006028
4.17478 20.97007 6.10857 -0.000665 0.003343 0.006501
0.51918 15.05513 6.53312 0.007155 -0.003675 0.016290
2.33165 15.26072 1.72208 0.051863 0.012322 -0.065102
7.25585 15.34018 1.01401 -0.042380 0.012577 0.065074
5.60592 15.86588 2.72893 0.006451 -0.011998 -0.017633
4.50113 15.05940 1.09229 -0.098296 -0.005715 -0.066926
5.74409 11.82191 10.82738 0.004290 -0.026114 0.030507
7.46251 3.81021 5.17043 -0.061450 -0.111896 0.049407
2.61004 4.53646 1.77032 -0.124009 0.025454 0.148476
0.86363 4.08943 8.16506 0.140806 0.176037 -0.060743
3.11457 4.79867 6.49223 -0.029521 -0.124807 0.054378
5.02737 4.04485 2.48628 -0.096921 0.033163 -0.171055
4.25170 3.86830 10.75175 -0.083736 -0.172813 0.074719
6.64772 4.60094 7.32003 -0.120133 -0.051158 0.061141
3.65156 17.30448 9.16908 -0.057997 -0.011813 -0.038442
4.02570 17.44286 3.42588 -0.004854 -0.007572 0.013799
0.42722 17.77160 8.70075 0.027525 -0.022820 -0.007424
5.61815 17.70629 6.24727 -0.037696 -0.009507 -0.003167
-----------------------------------------------------------------------------------
total drift: 0.035219 0.075337 -0.018191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9749148590 eV
energy without entropy= -426.0141669180 energy(sigma->0) = -425.98799888
d Force = 0.1166188E-01[ 0.816E-02, 0.152E-01] d Energy = 0.1180455E-01-0.143E-03
d Force =-0.1206146E+02[-0.120E+02,-0.122E+02] d Ewald =-0.1206100E+02-0.467E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011805 1 .order -0.011662 -0.015160 -0.008163
(g-gl).g = 0.736E-01 g.g = 0.690E-01 gl.gl = 0.745E-01
g(Force) = 0.690E-01 g(Stress)= 0.000E+00 ortho =-0.125E-01
gamma = 0.98799
trial = 0.26793
opt step = 0.52050 (harmonic = 0.58052) maximal distance =0.02307364
next E = -425.978882 (d E = -0.01577)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.3712428E-02 (-0.3257833E+00)
number of electron 305.0000055 magnetization
augmentation part -2.5777119 magnetization
free energy = -0.425971194725E+03 energy without entropy= -0.426011354738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.8301017E-02 (-0.9001583E-02)
number of electron 305.0000055 magnetization
augmentation part -2.5787543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
0.8386
free energy = -0.425979495742E+03 energy without entropy= -0.426019270425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2643327E-03 (-0.1455507E-03)
number of electron 305.0000055 magnetization
augmentation part -2.5772124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
1.1048 1.6164
free energy = -0.425979231409E+03 energy without entropy= -0.426019144494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1939528E-04 (-0.1734506E-03)
number of electron 305.0000055 magnetization
augmentation part -2.5785340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
1.9925 0.9721 0.7161
free energy = -0.425979250804E+03 energy without entropy= -0.426019149818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1843511E-04 (-0.3529109E-04)
number of electron 305.0000055 magnetization
augmentation part -2.5783870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.3022 0.9945 0.9945 0.8143
free energy = -0.425979269240E+03 energy without entropy= -0.426019187096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1150413E-04 (-0.2643348E-04)
number of electron 305.0000055 magnetization
augmentation part -2.5776125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.4032 0.9821 0.9821 0.7832 0.7832
free energy = -0.425979280744E+03 energy without entropy= -0.426019175033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.7934479E-05 (-0.2915108E-05)
number of electron 305.0000055 magnetization
augmentation part -2.5776125 magnetization
free energy = -0.425979288678E+03 energy without entropy= -0.426019204561E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6362 2 -88.8170 3 -88.4160 4 -88.7436 5 -89.0807
6 -89.0860 7 -88.3394 8 -88.5557 9 -88.6150 10 -88.5207
11 -88.5200 12 -88.8042 13 -88.7637 14 -89.1948 15 -89.3576
16 -88.6578 17 -88.6917 18 -88.5397 19 -88.6622 20 -88.6625
21 -89.1173 22 -88.6902 23 -89.0967 24 -89.7119 25 -89.0746
26 -88.5778 27 -88.5754 28 -88.6091 29 -88.6435 30 -88.5824
31 -89.0038 32 -88.5531 33 -88.8053 34 -89.2117 35 -89.4397
36 -88.6100 37 -88.5913 38 -88.6766 39 -90.4878 40 -90.4538
41 -76.4887 42 -76.2152 43 -75.6473 44 -75.4037 45 -75.4983
46 -76.5273 47 -75.8645 48 -76.3902 49 -76.4670 50 -75.7755
51 -76.3350 52 -76.5535 53 -76.0525 54 -76.4319 55 -76.2477
56 -54.0347 57 -53.1086 58 -36.6719 59 -37.8509 60 -36.6583
61 -37.8830 62 -36.6100 63 -36.6512 64 -39.6245 65 -39.0297
66 -39.3220 67 -40.3440 68 -39.4661 69 -40.2985 70 -40.5661
71 -39.4332 72 -40.1773 73 -40.3048 74 -40.1275 75 -40.6611
76 -39.7636 77 -95.9457 78 -96.1750 79 -95.8725 80 -95.8817
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.044 26.573 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.573 37.084 0.000 -0.001 -0.003 0.000 -0.002 -0.006
0.000 0.000 4.270 0.000 -0.000 7.962 0.000 -0.000
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-0.004 -0.006 -0.000 0.001 7.966 -0.000 0.001 14.862
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25509.10174-30858.27769 25951.30731 45.13170 201.62769 -145.29935
Hartree 29463.29455-26098.75412 29422.25727 39.47444 61.98239 -59.73520
E(xc) -1156.50480 -1154.58260 -1154.17427 0.09238 0.72469 -0.32945
Local -59135.90641 52903.57879-59443.61997 -75.68846 -224.82451 189.93912
n-local 1434.73768 1431.36673 1424.96919 -0.90729 1.35640 -2.58636
augment -205.71652 -210.79143 -209.49577 -0.08066 -1.95840 2.17844
Kinetic 3973.94308 3845.18444 3883.41590 -8.12720 -39.96381 17.64302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.3098052 -12.9153812 4.0201596 -0.1050899 -1.0555552 1.8102108
in kB 9.3770827 -9.8383845 3.0623855 -0.0800530 -0.8040767 1.3789411
external PRESSURE = 0.8670279 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11551 11.78754 0.68620 -0.008462 -0.030386 0.015433
0.02194 13.69777 4.78109 0.011453 -0.001892 -0.026761
1.91133 11.77136 2.17112 0.005066 0.030020 -0.012294
1.91126 13.78980 3.41749 0.018703 -0.091894 0.070489
0.00000 6.00516 4.68704 -0.163228 0.039399 0.932110
1.91578 6.00516 3.44091 0.076158 -0.479435 -0.816207
0.00000 7.85188 0.68394 0.063340 -0.484017 -0.766772
1.91578 7.85188 2.02538 -0.280713 0.469072 -0.090543
0.00000 9.78944 4.73287 0.149643 -0.283593 0.065150
1.91578 9.78944 3.39507 0.159284 -0.293941 0.040181
0.04083 11.72564 6.04789 -0.019569 -0.020953 0.001940
0.02739 13.85047 10.20726 0.003977 -0.056320 -0.061095
1.92691 11.78660 7.47794 0.013535 0.011924 0.006631
1.87989 13.79869 8.80760 -0.006899 -0.064587 0.061122
1.91578 6.00516 8.85954 -0.668433 0.262721 0.065908
0.00000 7.85188 6.10257 0.016958 0.337625 -0.230306
1.91578 7.85188 7.44401 0.232914 0.179106 -0.231901
0.00000 9.78944 10.15150 0.433438 -0.268859 0.740239
1.91578 9.78944 8.81370 -0.018608 0.026928 -0.305073
3.73559 11.71719 0.73141 -0.004149 0.004137 0.022807
3.88009 13.76687 4.68065 -0.006931 0.024506 0.038803
5.78628 11.72485 2.06079 0.007038 -0.005410 -0.032068
5.81146 13.66186 3.37132 -0.003217 0.033448 -0.020902
3.83155 6.00516 4.68704 -0.026005 0.841624 1.041439
5.74733 6.00516 3.44091 0.235693 -0.199540 -0.392860
3.83155 7.85188 0.68394 -0.006484 0.390494 -0.174687
5.74733 7.85188 2.02538 0.143077 0.328871 -0.247934
3.83155 9.78944 4.73287 -0.145668 -0.563880 0.241998
5.74733 9.78944 3.39507 -0.174342 -0.069919 0.008579
3.78919 11.77835 6.01061 -0.004842 0.016203 -0.010552
3.72173 13.74400 10.24985 -0.035069 0.170867 0.138794
5.72653 11.67645 7.27133 0.002543 -0.000701 -0.025660
5.71266 13.30201 9.04590 0.021680 0.075661 -0.051771
3.83155 6.00516 10.10567 -0.070599 -0.595564 1.241599
5.74733 6.00516 8.85954 1.108237 0.424623 -0.457958
5.74733 7.85188 7.44401 -0.204640 -0.145994 -0.004885
3.83155 9.78944 10.15150 -0.381495 -0.251892 0.403514
5.74733 9.78944 8.81370 -0.053471 0.339417 -0.686671
2.08566 16.84784 7.92937 0.039962 0.072388 0.013803
3.95789 16.84676 5.42649 0.118088 -0.049181 -0.055574
1.85113 15.21563 7.85073 -0.003122 0.060790 -0.051159
4.02334 15.22417 5.53998 -0.016759 -0.015153 -0.031465
7.52371 15.01138 5.80503 -0.024684 0.004233 -0.020022
1.73754 15.16102 2.50683 -0.047165 0.070950 -0.028538
0.09252 15.29472 0.17076 0.025584 0.043966 -0.015285
5.83049 15.01438 2.28829 0.003870 -0.025760 0.035972
3.69138 15.02988 0.51083 0.066490 -0.156129 -0.081853
5.78170 11.76543 9.82900 0.015518 -0.043569 0.012467
-0.10084 4.62416 5.70110 0.021846 -0.111897 0.040506
2.11120 4.53182 2.63131 0.078040 0.114251 -0.170990
1.77361 4.45197 8.22069 -0.234547 0.077553 -0.002510
3.93523 4.97999 5.98180 -0.064637 0.014503 -0.063121
5.84660 4.44411 2.82078 -0.187952 -0.306946 -0.251308
3.79720 4.62851 0.32520 -0.018760 0.323775 -0.136931
6.33936 4.55132 8.27440 -0.032519 0.097530 -0.121180
2.40771 17.48413 6.20695 -0.072902 -0.004477 0.110651
3.96432 21.27126 5.07483 -0.001526 0.004122 0.000001
2.88012 21.32160 4.91516 -0.013257 0.003590 0.002597
1.55304 17.18624 5.57525 -0.026600 -0.007638 -0.015947
4.40476 22.25778 4.88681 0.001147 0.016296 0.001056
2.43661 18.58411 6.23719 -0.001010 0.020584 0.003833
4.40246 20.53906 4.38659 0.004669 -0.008371 -0.010749
4.17479 20.97085 6.10856 0.000493 0.001669 0.012053
0.51892 15.05483 6.53356 0.016830 -0.000813 0.028173
2.33140 15.26077 1.72171 0.033117 0.004957 -0.038771
7.25547 15.34030 1.01520 -0.035276 0.007784 0.053435
5.60615 15.86548 2.72915 0.005424 -0.002356 -0.015387
4.50039 15.05898 1.09188 -0.062909 -0.001043 -0.041505
5.74440 11.82159 10.82662 0.002542 -0.025308 0.030506
7.45830 3.81331 5.16993 -0.066856 -0.119971 0.063807
2.60634 4.53322 1.76805 -0.151816 0.039612 0.216580
0.85692 4.09941 8.13944 0.261990 0.218203 -0.028995
3.11360 4.80708 6.48966 -0.024617 -0.133630 0.082474
5.02201 4.05605 2.46480 0.167146 0.153912 -0.061285
4.25072 3.87580 10.75260 -0.001692 -0.329787 0.006378
6.64698 4.59962 7.32526 -0.145994 -0.059148 0.071132
3.65163 17.30410 9.16904 -0.054127 -0.009439 -0.036454
4.02584 17.44257 3.42638 -0.006232 -0.005922 0.011040
0.42698 17.77233 8.70080 0.036736 -0.028231 -0.011188
5.61780 17.70633 6.24718 -0.024449 -0.003766 0.003915
-----------------------------------------------------------------------------------
total drift: 0.024568 0.078645 -0.014576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9792886782 eV
energy without entropy= -426.0192045614 energy(sigma->0) = -425.99259397
d Force = 0.4226687E-02[ 0.758E-03, 0.769E-02] d Energy = 0.4373819E-02-0.147E-03
d Force =-0.1120677E+02[-0.111E+02,-0.113E+02] d Ewald =-0.1120630E+02-0.468E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6874942E-02 (-0.1674962E+00)
number of electron 305.0000076 magnetization
augmentation part -2.5758793 magnetization
free energy = -0.425986155686E+03 energy without entropy= -0.426026430603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5697943E-02 (-0.6287438E-02)
number of electron 305.0000075 magnetization
augmentation part -2.5747624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
0.8575
free energy = -0.425991853629E+03 energy without entropy= -0.426032099940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3988483E-03 (-0.1539137E-03)
number of electron 305.0000075 magnetization
augmentation part -2.5758312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
1.2411 1.2411
free energy = -0.425991454781E+03 energy without entropy= -0.426031702445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6447522E-04 (-0.9750186E-04)
number of electron 305.0000075 magnetization
augmentation part -2.5752935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
1.6158 1.0186 1.0186
free energy = -0.425991390306E+03 energy without entropy= -0.426031574235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1259401E-04 (-0.2505990E-04)
number of electron 305.0000075 magnetization
augmentation part -2.5751281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.3049 0.8678 1.0256 1.0256
free energy = -0.425991402900E+03 energy without entropy= -0.426031626499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1873481E-04 (-0.1115153E-04)
number of electron 305.0000075 magnetization
augmentation part -2.5755730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
2.3107 0.8814 0.8814 0.9813 0.9813
free energy = -0.425991421634E+03 energy without entropy= -0.426031627930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4791058E-05 (-0.1338970E-05)
number of electron 305.0000075 magnetization
augmentation part -2.5755730 magnetization
free energy = -0.425991426425E+03 energy without entropy= -0.426031646451E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6357 2 -88.8170 3 -88.4161 4 -88.7454 5 -89.0882
6 -89.0929 7 -88.3385 8 -88.5565 9 -88.6142 10 -88.5196
11 -88.5193 12 -88.8026 13 -88.7640 14 -89.1929 15 -89.3595
16 -88.6594 17 -88.6908 18 -88.5387 19 -88.6617 20 -88.6601
21 -89.1180 22 -88.6892 23 -89.0973 24 -89.7154 25 -89.0808
26 -88.5769 27 -88.5773 28 -88.6079 29 -88.6430 30 -88.5821
31 -89.0026 32 -88.5522 33 -88.8049 34 -89.2070 35 -89.4358
36 -88.6080 37 -88.5906 38 -88.6759 39 -90.4755 40 -90.4577
41 -76.4721 42 -76.2200 43 -75.6433 44 -75.3894 45 -75.4838
46 -76.5324 47 -75.8947 48 -76.3854 49 -76.4646 50 -75.7885
51 -76.3488 52 -76.5627 53 -76.0359 54 -76.4450 55 -76.2519
56 -54.0291 57 -53.1103 58 -36.6720 59 -37.8389 60 -36.6582
61 -37.8740 62 -36.6101 63 -36.6515 64 -39.6079 65 -39.0127
66 -39.2926 67 -40.3512 68 -39.5110 69 -40.2913 70 -40.5627
71 -39.5127 72 -40.2559 73 -40.3038 74 -40.1658 75 -40.6127
76 -39.8017 77 -95.9513 78 -96.1824 79 -95.8657 80 -95.8904
E-fermi : 0.7725 XC(G=0): -5.6958 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9464 2.00000
2 -20.8407 2.00000
3 -20.8084 2.00000
4 -20.7563 2.00000
5 -20.6944 2.00000
6 -20.5480 2.00000
7 -20.4830 2.00000
8 -20.3635 2.00000
9 -20.2882 2.00000
10 -20.2351 2.00000
11 -20.1545 2.00000
12 -19.9484 2.00000
13 -19.9098 2.00000
14 -19.8153 2.00000
15 -19.5877 2.00000
16 -16.3351 2.00000
17 -16.1660 2.00000
18 -15.6512 2.00000
19 -15.5660 2.00000
20 -13.0569 2.00000
21 -12.0433 2.00000
22 -11.0616 2.00000
23 -10.6386 2.00000
24 -10.5808 2.00000
25 -10.3079 2.00000
26 -10.0898 2.00000
27 -9.9074 2.00000
28 -9.7566 2.00000
29 -9.7137 2.00000
30 -9.4390 2.00000
31 -9.3899 2.00000
32 -9.2862 2.00000
33 -9.2567 2.00000
34 -9.0987 2.00000
35 -9.0855 2.00000
36 -9.0649 2.00000
37 -8.9831 2.00000
38 -8.8946 2.00000
39 -8.7970 2.00000
40 -8.5915 2.00000
41 -8.4832 2.00000
42 -8.4153 2.00000
43 -8.3550 2.00000
44 -8.3190 2.00000
45 -8.1634 2.00000
46 -8.0312 2.00000
47 -7.7209 2.00000
48 -7.6707 2.00000
49 -7.6108 2.00000
50 -7.4377 2.00000
51 -7.2997 2.00000
52 -7.2217 2.00000
53 -7.1914 2.00000
54 -6.9806 2.00000
55 -6.7221 2.00000
56 -6.6376 2.00000
57 -6.5518 2.00000
58 -6.5082 2.00000
59 -6.4541 2.00000
60 -6.3937 2.00000
61 -6.2431 2.00000
62 -6.1426 2.00000
63 -6.0129 2.00000
64 -5.9844 2.00000
65 -5.8575 2.00000
66 -5.8032 2.00000
67 -5.7688 2.00000
68 -5.6693 2.00000
69 -5.6112 2.00000
70 -5.5333 2.00000
71 -5.4342 2.00000
72 -5.2764 2.00000
73 -5.2001 2.00000
74 -5.1460 2.00000
75 -5.1304 2.00000
76 -5.0260 2.00000
77 -4.9211 2.00000
78 -4.8005 2.00000
79 -4.7085 2.00000
80 -4.6751 2.00000
81 -4.6010 2.00000
82 -4.5440 2.00000
83 -4.4999 2.00000
84 -4.4675 2.00000
85 -4.4572 2.00000
86 -4.4358 2.00000
87 -4.3974 2.00000
88 -4.3767 2.00000
89 -4.3184 2.00000
90 -4.2037 2.00000
91 -4.1913 2.00000
92 -4.1331 2.00000
93 -4.0658 2.00000
94 -3.9962 2.00000
95 -3.9794 2.00000
96 -3.9009 2.00000
97 -3.8673 2.00000
98 -3.7710 2.00000
99 -3.7081 2.00000
100 -3.6881 2.00000
101 -3.6342 2.00000
102 -3.5631 2.00000
103 -3.5531 2.00000
104 -3.4869 2.00000
105 -3.4174 2.00000
106 -3.3928 2.00000
107 -3.3832 2.00000
108 -3.3525 2.00000
109 -3.2808 2.00000
110 -3.2241 2.00000
111 -3.2010 2.00000
112 -3.0456 2.00000
113 -2.9626 2.00000
114 -2.8924 2.00000
115 -2.8525 2.00000
116 -2.8505 2.00000
117 -2.7533 2.00000
118 -2.7221 2.00000
119 -2.6426 2.00000
120 -2.6388 2.00000
121 -2.6327 2.00000
122 -2.6013 2.00000
123 -2.5541 2.00000
124 -2.5311 2.00000
125 -2.4123 2.00000
126 -2.2779 2.00000
127 -2.2301 2.00000
128 -2.0979 2.00000
129 -1.8916 2.00000
130 -1.7721 2.00000
131 -1.6902 2.00000
132 -1.6306 2.00000
133 -1.5717 2.00000
134 -1.4387 2.00000
135 -1.3990 2.00000
136 -1.2786 2.00000
137 -1.2469 2.00000
138 -1.2017 2.00000
139 -1.0711 2.00000
140 -1.0323 2.00000
141 -0.9921 2.00000
142 -0.9345 2.00000
143 -0.8841 2.00000
144 -0.7935 2.00000
145 -0.6728 2.00000
146 -0.6249 2.00000
147 -0.5158 2.00000
148 -0.2993 2.00000
149 -0.2525 2.00000
150 -0.0360 2.00000
151 0.3220 2.00651
152 0.5430 2.06888
153 0.9236 0.04459
154 1.0013 -0.06868
155 1.2120 -0.00803
156 1.5176 -0.00000
157 1.7277 -0.00000
158 1.8273 -0.00000
159 1.8560 -0.00000
160 1.9670 -0.00000
161 2.0130 -0.00000
162 2.0960 -0.00000
163 2.1699 -0.00000
164 2.2152 -0.00000
165 2.3355 -0.00000
166 2.4062 -0.00000
167 2.5220 -0.00000
168 2.6248 -0.00000
169 2.7178 -0.00000
170 2.7836 -0.00000
171 2.8282 -0.00000
172 2.9371 -0.00000
173 3.0489 -0.00000
174 3.1875 -0.00000
175 3.2703 -0.00000
176 3.3317 -0.00000
177 3.4491 -0.00000
178 3.5072 -0.00000
179 3.5807 -0.00000
180 3.6604 -0.00000
181 3.7204 -0.00000
182 3.7630 -0.00000
183 3.7752 -0.00000
184 3.8261 -0.00000
185 3.9021 -0.00000
186 3.9914 -0.00000
187 4.0324 -0.00000
188 4.1113 -0.00000
189 4.1417 -0.00000
190 4.1935 -0.00000
191 4.2381 -0.00000
192 4.2607 -0.00000
193 4.3607 -0.00000
194 4.4588 -0.00000
195 4.4984 -0.00000
196 4.5763 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9459 2.00000
2 -20.8049 2.00000
3 -20.8033 2.00000
4 -20.7925 2.00000
5 -20.6965 2.00000
6 -20.5473 2.00000
7 -20.4817 2.00000
8 -20.3619 2.00000
9 -20.2865 2.00000
10 -20.2383 2.00000
11 -20.1692 2.00000
12 -19.9490 2.00000
13 -19.9084 2.00000
14 -19.8013 2.00000
15 -19.5900 2.00000
16 -16.3179 2.00000
17 -16.1735 2.00000
18 -15.6901 2.00000
19 -15.5397 2.00000
20 -13.0572 2.00000
21 -12.0431 2.00000
22 -10.6413 2.00000
23 -10.6149 2.00000
24 -10.4914 2.00000
25 -10.2238 2.00000
26 -10.2030 2.00000
27 -10.0443 2.00000
28 -9.9137 2.00000
29 -9.7402 2.00000
30 -9.6475 2.00000
31 -9.4811 2.00000
32 -9.4097 2.00000
33 -9.3193 2.00000
34 -9.2346 2.00000
35 -9.1897 2.00000
36 -9.1286 2.00000
37 -9.0299 2.00000
38 -8.9022 2.00000
39 -8.8766 2.00000
40 -8.7685 2.00000
41 -8.5998 2.00000
42 -8.5079 2.00000
43 -8.3962 2.00000
44 -8.2619 2.00000
45 -8.0611 2.00000
46 -7.9851 2.00000
47 -7.8496 2.00000
48 -7.5861 2.00000
49 -7.4452 2.00000
50 -7.3936 2.00000
51 -7.3551 2.00000
52 -7.2482 2.00000
53 -7.0487 2.00000
54 -6.9790 2.00000
55 -6.7518 2.00000
56 -6.6625 2.00000
57 -6.5474 2.00000
58 -6.3650 2.00000
59 -6.3063 2.00000
60 -6.0891 2.00000
61 -6.0245 2.00000
62 -5.9887 2.00000
63 -5.9422 2.00000
64 -5.7691 2.00000
65 -5.7044 2.00000
66 -5.5682 2.00000
67 -5.5271 2.00000
68 -5.4900 2.00000
69 -5.4255 2.00000
70 -5.3768 2.00000
71 -5.2720 2.00000
72 -5.2352 2.00000
73 -5.0813 2.00000
74 -5.0049 2.00000
75 -4.8845 2.00000
76 -4.8533 2.00000
77 -4.7701 2.00000
78 -4.6996 2.00000
79 -4.6861 2.00000
80 -4.6243 2.00000
81 -4.5726 2.00000
82 -4.5222 2.00000
83 -4.4776 2.00000
84 -4.4625 2.00000
85 -4.4378 2.00000
86 -4.4044 2.00000
87 -4.3757 2.00000
88 -4.3183 2.00000
89 -4.2788 2.00000
90 -4.2689 2.00000
91 -4.1855 2.00000
92 -4.1577 2.00000
93 -4.0507 2.00000
94 -4.0346 2.00000
95 -3.9919 2.00000
96 -3.9473 2.00000
97 -3.8711 2.00000
98 -3.8570 2.00000
99 -3.8345 2.00000
100 -3.7747 2.00000
101 -3.7307 2.00000
102 -3.6746 2.00000
103 -3.6182 2.00000
104 -3.5323 2.00000
105 -3.4949 2.00000
106 -3.4723 2.00000
107 -3.3777 2.00000
108 -3.3174 2.00000
109 -3.2940 2.00000
110 -3.2822 2.00000
111 -3.1890 2.00000
112 -3.0962 2.00000
113 -3.0389 2.00000
114 -2.9960 2.00000
115 -2.9480 2.00000
116 -2.8550 2.00000
117 -2.8312 2.00000
118 -2.8159 2.00000
119 -2.7867 2.00000
120 -2.5903 2.00000
121 -2.5742 2.00000
122 -2.5511 2.00000
123 -2.4857 2.00000
124 -2.4326 2.00000
125 -2.4152 2.00000
126 -2.3683 2.00000
127 -2.3187 2.00000
128 -2.2853 2.00000
129 -2.2036 2.00000
130 -2.1130 2.00000
131 -2.0879 2.00000
132 -2.0075 2.00000
133 -1.8762 2.00000
134 -1.8286 2.00000
135 -1.7571 2.00000
136 -1.6557 2.00000
137 -1.5394 2.00000
138 -1.5059 2.00000
139 -1.3230 2.00000
140 -1.2250 2.00000
141 -1.2193 2.00000
142 -1.0912 2.00000
143 -1.0068 2.00000
144 -0.9511 2.00000
145 -0.9035 2.00000
146 -0.8328 2.00000
147 -0.7618 2.00000
148 -0.6641 2.00000
149 -0.5735 2.00000
150 -0.4254 2.00000
151 -0.2273 2.00000
152 0.0869 2.00001
153 0.5753 2.04729
154 1.0329 -0.06927
155 1.3917 -0.00011
156 1.6053 -0.00000
157 1.6794 -0.00000
158 1.8140 -0.00000
159 2.1296 -0.00000
160 2.1997 -0.00000
161 2.3577 -0.00000
162 2.5684 -0.00000
163 2.7081 -0.00000
164 2.7388 -0.00000
165 2.8921 -0.00000
166 2.9770 -0.00000
167 3.1019 -0.00000
168 3.1513 -0.00000
169 3.2123 -0.00000
170 3.3159 -0.00000
171 3.3763 -0.00000
172 3.4175 -0.00000
173 3.4658 -0.00000
174 3.5425 -0.00000
175 3.6780 -0.00000
176 3.6884 -0.00000
177 3.7117 -0.00000
178 3.7642 -0.00000
179 3.9033 -0.00000
180 3.9132 -0.00000
181 3.9865 -0.00000
182 4.0917 -0.00000
183 4.1456 -0.00000
184 4.2057 -0.00000
185 4.2406 -0.00000
186 4.3336 -0.00000
187 4.4098 -0.00000
188 4.4640 -0.00000
189 4.4885 -0.00000
190 4.5288 -0.00000
191 4.5497 -0.00000
192 4.6218 -0.00000
193 4.6532 -0.00000
194 4.7467 -0.00000
195 4.7905 -0.00000
196 4.8343 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9463 2.00000
2 -20.8382 2.00000
3 -20.8078 2.00000
4 -20.7559 2.00000
5 -20.7007 2.00000
6 -20.5434 2.00000
7 -20.4840 2.00000
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10 -20.2340 2.00000
11 -20.1546 2.00000
12 -19.9484 2.00000
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14 -19.8141 2.00000
15 -19.5883 2.00000
16 -16.3345 2.00000
17 -16.1667 2.00000
18 -15.6511 2.00000
19 -15.5659 2.00000
20 -13.0567 2.00000
21 -12.0432 2.00000
22 -11.0281 2.00000
23 -10.7150 2.00000
24 -10.5772 2.00000
25 -10.2732 2.00000
26 -10.1590 2.00000
27 -9.8908 2.00000
28 -9.8523 2.00000
29 -9.5495 2.00000
30 -9.4221 2.00000
31 -9.3237 2.00000
32 -9.2727 2.00000
33 -9.2119 2.00000
34 -9.1477 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25516.83477-30869.13261 25963.08744 45.88050 203.71155 -141.93958
Hartree 29471.03474-26106.70876 29430.97019 39.16045 62.40929 -58.93526
E(xc) -1156.55431 -1154.62502 -1154.21695 0.08779 0.72333 -0.31130
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augment -205.69753 -210.74638 -209.50923 -0.08318 -1.98403 2.13605
Kinetic 3974.32096 3845.73050 3883.17633 -8.03714 -40.31624 16.88557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.6882026 -13.1419312 4.3392484 0.1829704 -1.0309398 1.8364614
in kB 9.6653296 -10.0109606 3.3054537 0.1393790 -0.7853258 1.3989377
external PRESSURE = 0.9866076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.254E+00 -.512E+03 0.165E+02 0.207E+02 0.538E+03 -.324E+02 -.204E+02 -.264E+02 0.159E+02 0.116E-02 0.273E-02 0.135E-02
-.469E+02 -.403E+03 0.367E+02 0.564E+02 0.392E+03 -.662E+02 -.949E+01 0.108E+02 0.295E+02 -.140E-02 0.417E-03 0.366E-03
0.194E+02 -.445E+03 0.224E+02 -.459E+02 0.467E+03 -.258E+02 0.265E+02 -.217E+02 0.336E+01 0.399E-02 -.575E-02 -.400E-02
-.377E+01 0.273E+02 0.419E+02 0.574E+01 -.459E+02 -.618E+02 -.196E+01 0.186E+02 0.199E+02 0.114E-03 -.252E-02 -.183E-03
-.174E+02 0.566E+03 -.292E+02 0.213E+02 -.557E+03 0.631E+02 -.386E+01 -.986E+01 -.339E+02 -.335E-02 -.133E-02 0.636E-02
0.584E+02 0.623E+03 0.160E+02 -.736E+02 -.650E+03 0.126E+01 0.152E+02 0.264E+02 -.172E+02 0.637E-02 0.350E-02 -.365E-02
-.403E+02 0.607E+03 -.297E+02 0.720E+02 -.622E+03 0.247E+02 -.316E+02 0.147E+02 0.505E+01 -.764E-02 0.230E-02 0.162E-03
-.332E+02 0.544E+03 -.305E+02 0.675E+02 -.557E+03 0.363E+02 -.344E+02 0.126E+02 -.577E+01 0.960E-03 0.110E-01 0.471E-02
-.691E+02 0.615E+03 0.576E+02 0.104E+03 -.627E+03 -.541E+02 -.349E+02 0.127E+02 -.366E+01 -.108E-01 -.739E-02 -.103E-01
0.844E+01 0.567E+03 -.178E+02 -.248E+02 -.557E+03 0.475E+02 0.164E+02 -.920E+01 -.299E+02 -.180E-02 0.163E-01 0.178E-03
0.118E+02 0.612E+03 -.892E+02 -.136E+02 -.639E+03 0.112E+03 0.179E+01 0.276E+02 -.224E+02 -.554E-02 0.462E-02 -.676E-03
0.379E+02 -.419E+03 0.287E+02 -.368E+02 0.418E+03 -.279E+02 -.106E+01 0.103E+01 -.838E+00 -.214E-03 0.399E-03 0.198E-02
-.360E+00 -.259E+03 0.135E+02 0.500E+00 0.259E+03 -.136E+02 -.141E+00 0.122E+00 0.833E-01 0.187E-03 -.862E-03 -.642E-04
0.525E+02 -.650E+02 0.116E+02 -.579E+02 0.653E+02 -.124E+02 0.542E+01 -.262E+00 0.811E+00 0.124E-03 -.196E-03 -.443E-04
0.459E+02 -.914E+02 0.399E+02 -.501E+02 0.900E+02 -.430E+02 0.421E+01 0.140E+01 0.312E+01 -.108E-03 0.149E-03 0.665E-04
-.212E+02 -.861E+02 0.113E+02 0.234E+02 0.910E+02 -.122E+02 -.221E+01 -.494E+01 0.945E+00 -.567E-04 -.403E-03 0.531E-04
0.893E+01 -.152E+03 0.288E+01 -.883E+01 0.158E+03 -.277E+01 -.105E+00 -.544E+01 -.103E+00 0.138E-03 0.972E-04 0.146E-03
-.221E+02 -.477E+02 0.393E+02 0.243E+02 0.440E+02 -.428E+02 -.222E+01 0.369E+01 0.347E+01 0.745E-04 -.343E-03 -.597E-04
-.107E+02 -.598E+02 -.487E+02 0.117E+02 0.583E+02 0.538E+02 -.108E+01 0.150E+01 -.518E+01 0.791E-04 -.224E-03 -.751E-04
-.303E+02 -.585E+02 -.459E+02 0.354E+02 0.590E+02 0.518E+02 -.514E+01 -.521E+00 -.589E+01 0.194E-03 0.147E-04 0.267E-03
-.298E+02 -.863E+02 0.505E+02 0.343E+02 0.873E+02 -.567E+02 -.448E+01 -.971E+00 0.617E+01 0.127E-04 0.268E-03 0.268E-03
0.315E+02 -.894E+02 -.555E+02 -.354E+02 0.900E+02 0.624E+02 0.393E+01 -.567E+00 -.685E+01 -.178E-03 0.159E-03 0.408E-04
0.292E+01 -.152E+03 -.252E+02 -.468E+01 0.159E+03 0.285E+02 0.177E+01 -.693E+01 -.336E+01 -.305E-03 0.287E-03 0.436E-04
-.503E+02 -.751E+02 -.282E+02 0.563E+02 0.755E+02 0.326E+02 -.601E+01 -.425E+00 -.444E+01 0.786E-03 0.399E-04 0.448E-03
0.235E+01 -.164E+01 -.705E+02 -.261E+01 0.193E+01 0.772E+02 0.257E+00 -.309E+00 -.674E+01 -.667E-04 -.194E-03 -.254E-03
0.597E+01 0.173E+03 0.424E+02 -.690E+01 -.181E+03 -.467E+02 0.863E+00 0.692E+01 0.435E+01 0.550E-03 0.908E-03 0.851E-03
-.194E+02 0.985E+02 0.605E+02 0.231E+02 -.987E+02 -.672E+02 -.375E+01 0.252E+00 0.675E+01 -.437E-03 0.330E-03 0.697E-03
0.617E+02 0.132E+03 -.293E+01 -.691E+02 -.135E+03 0.207E+01 0.744E+01 0.304E+01 0.809E+00 0.142E-02 0.924E-03 -.142E-03
0.568E+02 0.104E+03 -.358E+02 -.634E+02 -.106E+03 0.401E+02 0.661E+01 0.160E+01 -.428E+01 -.843E-03 0.199E-03 0.601E-03
0.569E+02 0.135E+03 0.317E+02 -.637E+02 -.139E+03 -.349E+02 0.682E+01 0.335E+01 0.314E+01 0.710E-03 0.983E-03 0.985E-04
-.395E+02 0.166E+03 0.326E+02 0.432E+02 -.173E+03 -.358E+02 -.377E+01 0.649E+01 0.331E+01 0.502E-06 0.159E-03 -.619E-03
-.124E+02 0.923E+02 0.532E+02 0.146E+02 -.922E+02 -.604E+02 -.232E+01 -.152E+00 0.717E+01 0.411E-03 0.432E-03 -.557E-03
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.222E+01 -.643E+00 -.188E+01 -.152E-02 -.585E-03 -.104E-02
-.842E+00 -.757E+03 0.172E+03 0.440E+00 0.758E+03 -.174E+03 0.396E+00 -.123E+01 0.267E+01 0.153E-02 0.416E-03 0.739E-04
0.121E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.239E+01 -.125E+01 -.118E+01 0.155E-02 -.169E-03 -.122E-02
-.128E+03 -.728E+03 -.411E+02 0.130E+03 0.729E+03 0.424E+02 -.244E+01 -.110E+01 -.131E+01 -.250E-02 0.462E-03 -.162E-02
-----------------------------------------------------------------------------------------------
0.156E+02 -.378E+02 0.371E+02 -.853E-13 -.568E-12 -.213E-13 -.156E+02 0.379E+02 -.371E+02 -.156E-01 0.961E-02 -.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11542 11.78738 0.68588 -0.003347 -0.027611 0.012720
0.02286 13.69788 4.78065 -0.025916 0.004430 -0.007869
1.91153 11.77179 2.17046 -0.002003 0.014082 -0.005122
1.91076 13.78723 3.41916 0.031064 0.005833 0.002664
0.00000 6.00516 4.68704 -0.175391 0.002073 0.953240
1.91578 6.00516 3.44091 0.080968 -0.464344 -0.807496
0.00000 7.85188 0.68394 0.063790 -0.486363 -0.768113
1.91578 7.85188 2.02538 -0.282414 0.473191 -0.088871
0.00000 9.78944 4.73287 0.150454 -0.286920 0.062169
1.91578 9.78944 3.39507 0.159497 -0.289086 0.037427
0.04008 11.72536 6.04762 -0.005086 -0.013052 0.002617
0.02803 13.84951 10.20594 -0.009194 0.006250 -0.009712
1.92708 11.78669 7.47787 0.006126 0.008522 0.006182
1.87968 13.79778 8.80850 0.015281 -0.019046 0.030983
1.91578 6.00516 8.85954 -0.671603 0.290131 0.072482
0.00000 7.85188 6.10257 0.014735 0.340344 -0.230283
1.91578 7.85188 7.44401 0.233419 0.179260 -0.230527
0.00000 9.78944 10.15150 0.433709 -0.269840 0.739484
1.91578 9.78944 8.81370 -0.019162 0.026912 -0.305956
3.73557 11.71728 0.73179 0.005688 0.010719 0.008726
3.88075 13.76691 4.68105 -0.022027 0.011593 0.031965
5.78693 11.72474 2.06000 -0.000107 -0.005426 -0.021956
5.81053 13.66219 3.37099 0.021857 0.017048 -0.013206
3.83155 6.00516 4.68704 -0.019589 0.861359 1.018905
5.74733 6.00516 3.44091 0.239908 -0.305571 -0.441000
3.83155 7.85188 0.68394 -0.009246 0.394269 -0.179121
5.74733 7.85188 2.02538 0.144857 0.327611 -0.248701
3.83155 9.78944 4.73287 -0.146209 -0.564917 0.241177
5.74733 9.78944 3.39507 -0.174288 -0.067027 0.007583
3.78880 11.77859 6.01044 0.003185 0.015115 -0.006034
3.72163 13.74729 10.25246 -0.017162 0.024620 0.017308
5.72690 11.67639 7.27082 -0.008684 0.000470 -0.017311
5.71334 13.30304 9.04498 0.002078 0.051884 -0.031471
3.83155 6.00516 10.10567 -0.062624 -0.523364 1.188489
5.74733 6.00516 8.85954 1.091805 0.456468 -0.449747
5.74733 7.85188 7.44401 -0.203008 -0.146246 -0.004164
3.83155 9.78944 10.15150 -0.383123 -0.248818 0.406574
5.74733 9.78944 8.81370 -0.051359 0.342797 -0.687090
2.08652 16.84924 7.92940 0.000544 0.020875 0.020692
3.95997 16.84630 5.42581 0.029231 -0.040903 -0.020087
1.85109 15.21650 7.85010 -0.002910 0.032284 -0.026329
4.02282 15.22355 5.53981 -0.007788 0.000522 -0.026263
7.52308 15.01154 5.80526 0.001197 -0.007676 -0.007685
1.73666 15.16258 2.50662 -0.004797 -0.009817 -0.006024
0.09334 15.29606 0.17129 -0.009891 -0.014385 -0.001314
5.83087 15.01412 2.28865 -0.004012 -0.016787 0.021687
3.69280 15.02688 0.50927 0.014432 -0.032268 -0.015596
5.78170 11.76497 9.82875 0.009873 -0.017875 0.006628
-0.10550 4.62331 5.70331 0.038164 -0.083992 0.009270
2.11436 4.53405 2.63073 -0.047092 0.083266 0.026648
1.76892 4.45333 8.22212 0.017171 0.151873 0.006491
3.93687 4.98601 5.98513 -0.111778 -0.015020 -0.023344
5.84301 4.43935 2.81737 0.000911 -0.086826 -0.116165
3.79944 4.63584 0.32527 0.095262 0.028594 -0.180345
6.33611 4.55163 8.27481 -0.057160 0.068745 -0.018001
2.40623 17.48407 6.20919 -0.007703 -0.002508 0.019615
3.96417 21.27174 5.07495 -0.000646 0.003732 -0.000899
2.87985 21.32199 4.91545 -0.010212 0.003290 0.002831
1.55280 17.18595 5.57487 -0.015105 -0.003725 0.001804
4.40449 22.25845 4.88697 -0.000295 0.012607 0.001364
2.43640 18.58441 6.23720 -0.003470 0.010969 0.005518
4.40236 20.53954 4.38651 0.002605 -0.004730 -0.007784
4.17480 20.97129 6.10874 -0.000191 0.002443 0.008896
0.51904 15.05467 6.53422 -0.001547 0.000850 0.007064
2.33178 15.26088 1.72092 -0.004674 -0.004134 0.007687
7.25473 15.34048 1.01664 0.000187 -0.001497 -0.004983
5.60636 15.86523 2.72903 0.005456 0.003434 -0.013026
4.49904 15.05874 1.09103 -0.007417 0.003528 -0.002192
5.74460 11.82104 10.82669 0.000193 -0.022931 0.017817
7.45508 3.81309 5.17065 -0.068628 -0.117955 0.067753
2.60208 4.53215 1.77020 -0.037089 0.053289 0.019487
0.85745 4.10795 8.12565 0.021844 0.118216 -0.046614
3.11271 4.80941 6.48958 0.017600 -0.122552 0.064440
5.02179 4.06425 2.45267 -0.022686 0.059519 -0.141614
4.25018 3.87464 10.75314 -0.116680 -0.127294 0.103418
6.64435 4.59803 7.32907 -0.117345 -0.053979 -0.044884
3.65084 17.30376 9.16847 -0.024599 0.000536 -0.013783
4.02582 17.44233 3.42681 -0.004378 -0.002674 0.002074
0.42742 17.77227 8.70066 0.026679 -0.020105 -0.003470
5.61724 17.70630 6.24719 -0.000136 0.003713 0.012271
-----------------------------------------------------------------------------------
total drift: 0.031214 0.073474 -0.007449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9914264255 eV
energy without entropy= -426.0316464515 energy(sigma->0) = -426.00483310
d Force = 0.1204728E-01[ 0.631E-02, 0.178E-01] d Energy = 0.1213775E-01-0.905E-04
d Force =-0.8658115E+01[-0.865E+01,-0.866E+01] d Ewald =-0.8658280E+01 0.165E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012138 1 .order -0.012047 -0.017784 -0.006311
(g-gl).g = 0.285E-01 g.g = 0.546E-01 gl.gl = 0.690E-01
g(Force) = 0.546E-01 g(Stress)= 0.000E+00 ortho = 0.300E-02
gamma = 0.41307
trial = 0.31845
opt step = 0.48190 (harmonic = 0.49361) maximal distance =0.01293175
next E = -425.993058 (d E = -0.01377)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4272231E-03 (-0.4415828E-01)
number of electron 305.0000084 magnetization
augmentation part -2.5745623 magnetization
free energy = -0.425991848857E+03 energy without entropy= -0.426032250433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1503004E-02 (-0.1659386E-02)
number of electron 305.0000084 magnetization
augmentation part -2.5739848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
0.8679
free energy = -0.425993351862E+03 energy without entropy= -0.426033739627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1044668E-03 (-0.4023777E-04)
number of electron 305.0000084 magnetization
augmentation part -2.5745285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
1.2476 1.2476
free energy = -0.425993247395E+03 energy without entropy= -0.426033633256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1379321E-04 (-0.2544948E-04)
number of electron 305.0000084 magnetization
augmentation part -2.5741908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
1.6451 1.0188 1.0188
free energy = -0.425993233602E+03 energy without entropy= -0.426033585260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5245522E-05 (-0.6365122E-05)
number of electron 305.0000084 magnetization
augmentation part -2.5741908 magnetization
free energy = -0.425993238847E+03 energy without entropy= -0.426033612913E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6354 2 -88.8169 3 -88.4161 4 -88.7462 5 -89.0917
6 -89.0962 7 -88.3379 8 -88.5567 9 -88.6137 10 -88.5189
11 -88.5188 12 -88.8017 13 -88.7641 14 -89.1918 15 -89.3603
16 -88.6600 17 -88.6902 18 -88.5381 19 -88.6612 20 -88.6587
21 -89.1183 22 -88.6886 23 -89.0975 24 -89.7169 25 -89.0837
26 -88.5762 27 -88.5780 28 -88.6074 29 -88.6426 30 -88.5819
31 -89.0019 32 -88.5516 33 -88.8045 34 -89.2046 35 -89.4337
36 -88.6068 37 -88.5900 38 -88.6754 39 -90.4695 40 -90.4596
41 -76.4646 42 -76.2208 43 -75.6402 44 -75.3816 45 -75.4759
46 -76.5345 47 -75.9097 48 -76.3825 49 -76.4645 50 -75.7975
51 -76.3578 52 -76.5655 53 -76.0293 54 -76.4507 55 -76.2543
56 -54.0261 57 -53.1112 58 -36.6721 59 -37.8328 60 -36.6582
61 -37.8694 62 -36.6103 63 -36.6517 64 -39.5991 65 -39.0039
66 -39.2775 67 -40.3548 68 -39.5339 69 -40.2875 70 -40.5608
71 -39.5550 72 -40.2970 73 -40.3026 74 -40.1868 75 -40.5871
76 -39.8218 77 -95.9540 78 -96.1861 79 -95.8620 80 -95.8946
E-fermi : 0.7735 XC(G=0): -5.6984 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9411 2.00000
2 -20.8451 2.00000
3 -20.8135 2.00000
4 -20.7572 2.00000
5 -20.6937 2.00000
6 -20.5656 2.00000
7 -20.4731 2.00000
8 -20.3753 2.00000
9 -20.2873 2.00000
10 -20.2371 2.00000
11 -20.1759 2.00000
12 -19.9708 2.00000
13 -19.9036 2.00000
14 -19.8012 2.00000
15 -19.5754 2.00000
16 -16.3397 2.00000
17 -16.1685 2.00000
18 -15.6563 2.00000
19 -15.5662 2.00000
20 -13.0510 2.00000
21 -12.0433 2.00000
22 -11.0618 2.00000
23 -10.6369 2.00000
24 -10.5816 2.00000
25 -10.3100 2.00000
26 -10.0878 2.00000
27 -9.9105 2.00000
28 -9.7564 2.00000
29 -9.7149 2.00000
30 -9.4394 2.00000
31 -9.3897 2.00000
32 -9.2879 2.00000
33 -9.2578 2.00000
34 -9.1003 2.00000
35 -9.0867 2.00000
36 -9.0703 2.00000
37 -8.9861 2.00000
38 -8.8980 2.00000
39 -8.8006 2.00000
40 -8.5945 2.00000
41 -8.4853 2.00000
42 -8.4202 2.00000
43 -8.3559 2.00000
44 -8.3152 2.00000
45 -8.1626 2.00000
46 -8.0308 2.00000
47 -7.7214 2.00000
48 -7.6721 2.00000
49 -7.6090 2.00000
50 -7.4396 2.00000
51 -7.2996 2.00000
52 -7.2225 2.00000
53 -7.1906 2.00000
54 -6.9822 2.00000
55 -6.7216 2.00000
56 -6.6390 2.00000
57 -6.5532 2.00000
58 -6.5084 2.00000
59 -6.4544 2.00000
60 -6.3930 2.00000
61 -6.2421 2.00000
62 -6.1414 2.00000
63 -6.0125 2.00000
64 -5.9848 2.00000
65 -5.8569 2.00000
66 -5.8009 2.00000
67 -5.7696 2.00000
68 -5.6686 2.00000
69 -5.6103 2.00000
70 -5.5345 2.00000
71 -5.4339 2.00000
72 -5.2763 2.00000
73 -5.2010 2.00000
74 -5.1483 2.00000
75 -5.1307 2.00000
76 -5.0255 2.00000
77 -4.9211 2.00000
78 -4.8017 2.00000
79 -4.7104 2.00000
80 -4.6790 2.00000
81 -4.6032 2.00000
82 -4.5440 2.00000
83 -4.4997 2.00000
84 -4.4676 2.00000
85 -4.4573 2.00000
86 -4.4360 2.00000
87 -4.3981 2.00000
88 -4.3782 2.00000
89 -4.3170 2.00000
90 -4.2048 2.00000
91 -4.1947 2.00000
92 -4.1331 2.00000
93 -4.0648 2.00000
94 -3.9984 2.00000
95 -3.9788 2.00000
96 -3.9039 2.00000
97 -3.8694 2.00000
98 -3.7702 2.00000
99 -3.7097 2.00000
100 -3.6910 2.00000
101 -3.6308 2.00000
102 -3.5652 2.00000
103 -3.5538 2.00000
104 -3.4885 2.00000
105 -3.4183 2.00000
106 -3.3945 2.00000
107 -3.3840 2.00000
108 -3.3538 2.00000
109 -3.2826 2.00000
110 -3.2230 2.00000
111 -3.2018 2.00000
112 -3.0441 2.00000
113 -2.9653 2.00000
114 -2.8946 2.00000
115 -2.8512 2.00000
116 -2.8501 2.00000
117 -2.7518 2.00000
118 -2.7208 2.00000
119 -2.6415 2.00000
120 -2.6386 2.00000
121 -2.6324 2.00000
122 -2.6010 2.00000
123 -2.5528 2.00000
124 -2.5330 2.00000
125 -2.4116 2.00000
126 -2.2766 2.00000
127 -2.2301 2.00000
128 -2.0972 2.00000
129 -1.8914 2.00000
130 -1.7720 2.00000
131 -1.6897 2.00000
132 -1.6301 2.00000
133 -1.5709 2.00000
134 -1.4383 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25520.76302-30874.70615 25969.17329 46.23111 204.77106 -140.20164
Hartree 29474.98489-26110.73305 29435.43578 38.99745 62.62373 -58.52413
E(xc) -1156.57919 -1154.64618 -1154.23804 0.08526 0.72254 -0.30165
Local -59159.01597 52931.14298-59473.77883 -76.09105 -228.20591 184.93532
n-local 1434.55134 1431.04126 1425.04266 -0.83239 1.56697 -2.66588
augment -205.68326 -210.71894 -209.51284 -0.08436 -1.99714 2.11419
Kinetic 3974.54245 3846.02965 3883.06479 -7.98979 -40.49169 16.49474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9237675 -13.2299417 4.5473007 0.3162295 -1.0104341 1.8509505
in kB 9.8447729 -10.0780033 3.4639390 0.2408901 -0.7697055 1.4099749
external PRESSURE = 1.0769029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.369E+02 0.137E+02 -.230E+02 0.378E+02 -.137E+02 0.233E+02 -.830E+00 0.933E-02 -.284E+00 -.380E-04 -.654E-03 -.263E-03
-.196E+01 -.572E+02 0.372E+02 0.282E+01 0.564E+02 -.385E+02 -.904E+00 0.894E+00 0.130E+01 -.514E-03 0.530E-03 -.101E-03
0.148E+01 0.178E+02 -.145E+02 -.168E+01 -.180E+02 0.139E+02 0.192E+00 0.234E+00 0.574E+00 0.837E-04 -.125E-03 -.534E-03
0.256E+00 -.571E+02 -.396E+02 -.508E+00 0.573E+02 0.411E+02 0.289E+00 -.206E+00 -.163E+01 0.682E-03 -.520E-05 -.107E-04
-.128E+02 0.205E+03 0.401E+02 0.121E+02 -.203E+03 -.424E+02 0.494E+00 -.232E+01 0.326E+01 0.161E-02 0.119E-02 0.175E-03
0.174E+02 0.206E+03 -.179E+02 -.174E+02 -.205E+03 0.185E+02 0.791E-01 -.169E+01 -.132E+01 0.111E-02 0.535E-03 0.904E-03
-.241E+01 0.226E+03 0.199E+02 0.250E+01 -.225E+03 -.198E+02 -.336E-01 -.103E+01 -.873E+00 0.338E-03 -.113E-02 -.354E-03
0.856E+01 0.179E+03 0.831E+01 -.924E+01 -.179E+03 -.817E+01 0.406E+00 0.476E+00 -.231E+00 0.338E-03 -.191E-02 -.173E-03
-.120E+01 0.101E+03 -.556E+01 0.151E+01 -.101E+03 0.497E+01 -.160E+00 -.390E+00 0.651E+00 0.874E-04 -.123E-02 0.132E-03
-.255E+01 0.105E+03 -.724E+01 0.314E+01 -.105E+03 0.788E+01 -.425E+00 -.400E+00 -.611E+00 -.676E-03 -.167E-02 -.600E-03
-.473E+01 0.196E+02 0.282E+01 0.390E+01 -.189E+02 -.335E+01 0.832E+00 -.770E+00 0.525E+00 -.643E-04 -.482E-03 0.349E-03
-.544E+00 -.989E+02 0.406E+02 0.316E+00 0.983E+02 -.417E+02 0.213E+00 0.716E+00 0.105E+01 -.304E-03 -.753E-03 -.115E-03
-.420E+01 0.165E+02 0.605E+01 0.426E+01 -.169E+02 -.677E+01 -.551E-01 0.356E+00 0.721E+00 -.250E-03 -.607E-03 0.488E-03
-.491E+01 -.563E+02 -.206E+02 0.389E+01 0.539E+02 0.261E+02 0.106E+01 0.236E+01 -.549E+01 0.627E-03 -.153E-02 0.156E-02
0.228E+02 0.201E+03 -.543E+02 -.208E+02 -.198E+03 0.556E+02 -.261E+01 -.261E+01 -.120E+01 0.664E-03 -.414E-03 -.168E-04
-.280E+01 0.160E+03 -.436E+01 0.281E+01 -.160E+03 0.437E+01 -.675E-03 0.803E+00 -.243E+00 0.328E-03 -.164E-02 0.481E-03
-.243E+02 0.166E+03 0.125E+02 0.239E+02 -.167E+03 -.130E+02 0.696E+00 0.123E+01 0.185E+00 0.116E-03 -.233E-02 0.347E-03
-.269E+02 0.137E+03 -.378E+01 0.266E+02 -.137E+03 0.330E+01 0.680E+00 0.952E-01 0.122E+01 0.597E-04 -.120E-02 -.127E-03
-.233E+01 0.110E+03 0.154E+02 0.198E+01 -.111E+03 -.141E+02 0.327E+00 0.661E+00 -.163E+01 -.766E-06 -.138E-02 0.284E-03
0.334E+02 0.237E+02 -.246E+02 -.345E+02 -.233E+02 0.244E+02 0.118E+01 -.370E+00 0.255E+00 0.103E-03 0.134E-03 -.381E-03
0.383E+01 -.386E+02 0.147E+02 -.459E+01 0.362E+02 -.192E+02 0.731E+00 0.240E+01 0.453E+01 0.635E-03 0.210E-02 -.402E-04
-.903E+00 0.236E+02 -.359E+02 0.141E+01 -.235E+02 0.363E+02 -.510E+00 -.399E-01 -.490E+00 -.140E-03 0.153E-03 -.587E-03
-.935E+01 -.581E+02 -.417E+02 0.884E+01 0.557E+02 0.454E+02 0.546E+00 0.240E+01 -.368E+01 -.604E-03 0.152E-02 -.516E-03
0.655E+01 0.191E+03 0.331E+02 -.739E+01 -.194E+03 -.371E+02 0.827E+00 0.347E+01 0.502E+01 -.132E-02 -.592E-03 0.129E-02
-.679E+00 0.196E+03 0.810E+00 0.147E+01 -.195E+03 0.104E+01 -.550E+00 -.119E+01 -.232E+01 -.149E-02 0.275E-02 0.128E-02
0.210E+01 0.180E+03 0.575E+00 -.202E+01 -.180E+03 -.832E+00 -.898E-01 0.618E+00 0.759E-01 -.291E-03 -.191E-02 -.317E-03
-.802E+01 0.184E+03 0.696E+01 0.852E+01 -.184E+03 -.697E+01 -.345E+00 0.576E+00 -.235E+00 -.367E-03 -.108E-02 -.384E-03
0.115E+01 0.124E+03 -.260E+02 -.147E+01 -.123E+03 0.242E+02 0.176E+00 -.163E+01 0.198E+01 -.133E-03 -.165E-02 -.196E-03
0.290E+01 0.105E+03 -.105E+02 -.349E+01 -.105E+03 0.113E+02 0.413E+00 0.558E-01 -.734E+00 0.689E-03 -.140E-02 -.601E-03
0.544E+01 0.166E+02 0.351E+01 -.439E+01 -.171E+02 -.329E+01 -.104E+01 0.499E+00 -.233E+00 0.446E-04 0.492E-03 0.754E-03
0.723E+01 -.972E+02 0.589E+02 -.649E+01 0.951E+02 -.600E+02 -.750E+00 0.206E+01 0.110E+01 0.224E-03 0.274E-02 0.224E-02
0.395E+01 0.739E+01 0.446E+02 -.424E+01 -.800E+01 -.444E+02 0.271E+00 0.616E+00 -.248E+00 0.300E-03 -.238E-03 0.551E-03
0.576E+01 -.212E+03 0.824E+02 -.513E+01 0.212E+03 -.808E+02 -.642E+00 0.523E+00 -.162E+01 -.510E-03 0.343E-03 0.172E-03
-.398E+01 0.222E+03 0.338E+02 0.350E+01 -.220E+03 -.360E+02 0.420E+00 -.247E+01 0.337E+01 -.851E-03 -.175E-02 0.108E-03
0.136E+01 0.209E+03 -.573E+02 -.303E+01 -.206E+03 0.566E+02 0.275E+01 -.247E+01 0.309E+00 -.269E-03 -.997E-03 -.330E-03
0.261E+02 0.170E+03 0.153E+02 -.249E+02 -.170E+03 -.144E+02 -.141E+01 -.256E+00 -.898E+00 -.140E-03 -.183E-02 0.380E-03
0.263E+02 0.129E+03 0.133E+01 -.259E+02 -.129E+03 -.209E+01 -.735E+00 -.865E-01 0.116E+01 -.268E-04 -.129E-02 -.539E-04
0.275E+01 0.157E+03 0.400E+02 -.250E+01 -.159E+03 -.406E+02 -.297E+00 0.224E+01 -.593E-01 -.175E-04 -.133E-02 0.257E-03
0.371E+01 -.409E+03 -.362E+02 -.286E+01 0.409E+03 0.310E+02 -.866E+00 -.972E-01 0.523E+01 0.200E-02 0.243E-02 0.113E-02
-.117E+02 -.400E+03 0.224E+02 0.691E+01 0.399E+03 -.191E+02 0.481E+01 0.111E+01 -.336E+01 0.200E-02 -.123E-03 -.927E-03
0.106E+02 -.298E+03 0.581E+00 -.135E+02 0.290E+03 -.161E+02 0.295E+01 0.757E+01 0.156E+02 0.167E-02 -.519E-03 0.270E-02
-.348E+02 -.287E+03 -.509E+02 0.384E+02 0.278E+03 0.679E+02 -.361E+01 0.812E+01 -.170E+02 0.309E-02 0.242E-02 -.845E-03
0.665E+02 -.386E+03 0.767E+01 -.948E+02 0.409E+03 -.160E+02 0.283E+02 -.226E+02 0.836E+01 -.162E-02 0.668E-03 -.128E-02
0.645E+02 -.470E+03 -.119E+02 -.897E+02 0.493E+03 0.228E+02 0.252E+02 -.227E+02 -.109E+02 0.488E-02 -.235E-02 -.358E-03
-.187E+00 -.512E+03 0.165E+02 0.206E+02 0.538E+03 -.323E+02 -.204E+02 -.263E+02 0.158E+02 -.198E-02 -.212E-02 0.534E-03
-.468E+02 -.403E+03 0.367E+02 0.564E+02 0.392E+03 -.662E+02 -.952E+01 0.108E+02 0.295E+02 -.389E-02 0.231E-02 -.104E-02
0.195E+02 -.445E+03 0.221E+02 -.460E+02 0.467E+03 -.254E+02 0.265E+02 -.217E+02 0.332E+01 -.185E-02 0.905E-02 0.319E-02
-.370E+01 0.272E+02 0.419E+02 0.566E+01 -.458E+02 -.618E+02 -.195E+01 0.186E+02 0.199E+02 -.178E-03 0.328E-03 0.534E-03
-.174E+02 0.566E+03 -.289E+02 0.212E+02 -.557E+03 0.628E+02 -.377E+01 -.988E+01 -.339E+02 0.770E-02 0.159E-02 0.145E-03
0.585E+02 0.623E+03 0.156E+02 -.738E+02 -.650E+03 0.194E+01 0.152E+02 0.264E+02 -.174E+02 -.810E-03 0.606E-03 -.937E-03
-.407E+02 0.608E+03 -.301E+02 0.725E+02 -.622E+03 0.254E+02 -.317E+02 0.148E+02 0.473E+01 0.518E-02 0.151E-02 -.293E-02
-.330E+02 0.544E+03 -.306E+02 0.674E+02 -.557E+03 0.365E+02 -.344E+02 0.125E+02 -.591E+01 -.360E-02 -.189E-02 -.128E-02
-.695E+02 0.615E+03 0.569E+02 0.104E+03 -.628E+03 -.530E+02 -.349E+02 0.128E+02 -.391E+01 -.234E-03 0.101E-01 -.356E-04
0.829E+01 0.567E+03 -.178E+02 -.244E+02 -.558E+03 0.475E+02 0.163E+02 -.919E+01 -.299E+02 -.435E-02 -.553E-02 -.932E-03
0.118E+02 0.612E+03 -.894E+02 -.138E+02 -.640E+03 0.112E+03 0.185E+01 0.277E+02 -.225E+02 0.121E-02 0.603E-03 0.801E-04
0.378E+02 -.419E+03 0.289E+02 -.367E+02 0.418E+03 -.281E+02 -.104E+01 0.104E+01 -.874E+00 0.206E-02 0.735E-03 -.112E-02
-.362E+00 -.259E+03 0.135E+02 0.502E+00 0.259E+03 -.136E+02 -.140E+00 0.122E+00 0.837E-01 0.457E-03 -.114E-02 -.316E-03
0.525E+02 -.650E+02 0.116E+02 -.579E+02 0.652E+02 -.124E+02 0.542E+01 -.262E+00 0.811E+00 0.178E-03 -.207E-03 -.110E-03
0.458E+02 -.914E+02 0.399E+02 -.500E+02 0.900E+02 -.430E+02 0.420E+01 0.140E+01 0.313E+01 0.118E-03 0.272E-03 -.321E-03
-.212E+02 -.861E+02 0.113E+02 0.234E+02 0.910E+02 -.122E+02 -.221E+01 -.494E+01 0.944E+00 0.561E-05 -.404E-03 0.511E-05
0.891E+01 -.152E+03 0.294E+01 -.880E+01 0.158E+03 -.283E+01 -.109E+00 -.544E+01 -.971E-01 0.406E-03 0.216E-03 -.172E-03
-.221E+02 -.477E+02 0.393E+02 0.243E+02 0.440E+02 -.428E+02 -.222E+01 0.369E+01 0.347E+01 0.772E-04 -.326E-03 -.516E-04
-.107E+02 -.598E+02 -.486E+02 0.117E+02 0.583E+02 0.538E+02 -.108E+01 0.150E+01 -.518E+01 0.128E-03 -.228E-03 -.125E-03
-.302E+02 -.584E+02 -.459E+02 0.353E+02 0.590E+02 0.518E+02 -.513E+01 -.519E+00 -.588E+01 -.761E-03 -.964E-04 -.753E-03
-.298E+02 -.863E+02 0.505E+02 0.343E+02 0.872E+02 -.566E+02 -.448E+01 -.963E+00 0.615E+01 0.172E-02 0.167E-03 -.112E-02
0.315E+02 -.894E+02 -.554E+02 -.354E+02 0.900E+02 0.622E+02 0.392E+01 -.561E+00 -.682E+01 -.755E-03 0.100E-03 0.358E-03
0.294E+01 -.152E+03 -.251E+02 -.471E+01 0.159E+03 0.285E+02 0.177E+01 -.693E+01 -.336E+01 -.500E-03 0.205E-03 -.150E-03
-.504E+02 -.752E+02 -.284E+02 0.564E+02 0.756E+02 0.329E+02 -.603E+01 -.437E+00 -.447E+01 -.164E-02 0.612E-03 -.851E-03
0.235E+01 -.164E+01 -.704E+02 -.261E+01 0.193E+01 0.772E+02 0.257E+00 -.308E+00 -.673E+01 -.966E-04 -.461E-04 0.358E-03
0.590E+01 0.173E+03 0.425E+02 -.683E+01 -.180E+03 -.468E+02 0.857E+00 0.692E+01 0.435E+01 0.937E-03 -.703E-03 -.395E-03
-.194E+02 0.987E+02 0.610E+02 0.232E+02 -.989E+02 -.679E+02 -.378E+01 0.267E+00 0.684E+01 0.725E-03 0.125E-04 -.186E-02
0.620E+02 0.132E+03 -.223E+01 -.696E+02 -.135E+03 0.129E+01 0.753E+01 0.305E+01 0.885E+00 -.503E-03 -.124E-03 -.239E-03
0.569E+02 0.105E+03 -.356E+02 -.634E+02 -.106E+03 0.399E+02 0.660E+01 0.161E+01 -.425E+01 0.987E-04 -.279E-03 -.467E-03
0.570E+02 0.135E+03 0.321E+02 -.640E+02 -.138E+03 -.355E+02 0.688E+01 0.333E+01 0.321E+01 -.204E-02 0.630E-04 -.920E-03
-.391E+02 0.166E+03 0.324E+02 0.427E+02 -.173E+03 -.355E+02 -.371E+01 0.644E+01 0.326E+01 -.905E-03 0.162E-03 -.172E-03
-.126E+02 0.924E+02 0.534E+02 0.148E+02 -.923E+02 -.607E+02 -.234E+01 -.147E+00 0.721E+01 0.117E-03 0.192E-03 0.110E-02
-.118E+03 -.724E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.220E+01 -.637E+00 -.187E+01 0.896E-03 0.121E-03 0.174E-02
-.789E+00 -.757E+03 0.172E+03 0.385E+00 0.758E+03 -.175E+03 0.399E+00 -.123E+01 0.267E+01 0.194E-02 0.518E-03 -.798E-03
0.121E+03 -.766E+03 -.114E+03 -.124E+03 0.767E+03 0.115E+03 0.239E+01 -.125E+01 -.118E+01 -.647E-04 0.123E-02 -.109E-03
-.128E+03 -.728E+03 -.411E+02 0.130E+03 0.729E+03 0.424E+02 -.242E+01 -.109E+01 -.131E+01 -.205E-02 0.628E-03 -.177E-02
-----------------------------------------------------------------------------------------------
0.156E+02 -.378E+02 0.380E+02 -.142E-12 0.114E-12 0.192E-12 -.156E+02 0.378E+02 -.381E+02 0.980E-02 0.207E-02 -.448E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11537 11.78730 0.68571 -0.000584 -0.026194 0.011364
0.02334 13.69793 4.78042 -0.044445 0.007932 0.002354
1.91162 11.77201 2.17012 -0.005490 0.005942 -0.001442
1.91051 13.78591 3.42001 0.037170 0.058183 -0.037122
0.00000 6.00516 4.68704 -0.181501 -0.016972 0.964386
1.91578 6.00516 3.44091 0.083339 -0.457149 -0.803287
0.00000 7.85188 0.68394 0.064106 -0.487426 -0.768763
1.91578 7.85188 2.02538 -0.283278 0.475388 -0.088115
0.00000 9.78944 4.73287 0.150938 -0.288551 0.060763
1.91578 9.78944 3.39507 0.159740 -0.286531 0.036092
0.03969 11.72522 6.04748 0.001498 -0.010425 0.002888
0.02836 13.84902 10.20526 -0.015499 0.041123 0.018772
1.92717 11.78673 7.47783 0.003776 0.006654 0.005539
1.87957 13.79731 8.80895 0.027891 0.005059 0.016369
1.91578 6.00516 8.85954 -0.673203 0.304214 0.075818
0.00000 7.85188 6.10257 0.013709 0.341916 -0.230177
1.91578 7.85188 7.44401 0.233698 0.179413 -0.229783
0.00000 9.78944 10.15150 0.433937 -0.270321 0.739126
1.91578 9.78944 8.81370 -0.019381 0.026940 -0.306346
3.73556 11.71733 0.73199 0.010724 0.014208 0.001526
3.88108 13.76693 4.68126 -0.029706 0.004806 0.028384
5.78726 11.72468 2.05959 -0.004520 -0.004602 -0.015434
5.81004 13.66236 3.37082 0.035240 0.007326 -0.008979
3.83155 6.00516 4.68704 -0.016167 0.871135 1.007604
5.74733 6.00516 3.44091 0.242057 -0.358193 -0.465003
3.83155 7.85188 0.68394 -0.010625 0.396364 -0.181365
5.74733 7.85188 2.02538 0.145890 0.326984 -0.249227
3.83155 9.78944 4.73287 -0.146425 -0.565313 0.240832
5.74733 9.78944 3.39507 -0.174255 -0.065439 0.007167
3.78860 11.77871 6.01036 0.008281 0.012968 -0.004483
3.72157 13.74898 10.25380 -0.009092 -0.053505 -0.048275
5.72710 11.67636 7.27056 -0.015143 0.000778 -0.012978
5.71368 13.30356 9.04450 -0.009116 0.039217 -0.021525
3.83155 6.00516 10.10567 -0.058594 -0.485715 1.160689
5.74733 6.00516 8.85954 1.083407 0.473019 -0.445395
5.74733 7.85188 7.44401 -0.202057 -0.146242 -0.003775
3.83155 9.78944 10.15150 -0.383921 -0.247192 0.408239
5.74733 9.78944 8.81370 -0.050198 0.344439 -0.687344
2.08697 16.84997 7.92942 -0.018237 -0.007206 0.024669
3.96104 16.84606 5.42546 -0.016020 -0.034355 -0.000851
1.85107 15.21695 7.84977 -0.002405 0.019928 -0.012979
4.02255 15.22322 5.53973 -0.003175 0.007673 -0.023127
7.52275 15.01161 5.80537 0.014213 -0.013780 -0.001330
1.73620 15.16338 2.50651 0.019673 -0.051983 0.003220
0.09377 15.29675 0.17156 -0.029090 -0.045203 0.007197
5.83107 15.01399 2.28884 -0.007583 -0.012716 0.014230
3.69352 15.02535 0.50847 -0.016968 0.035042 0.017966
5.78170 11.76473 9.82862 0.007194 -0.003991 0.005053
-0.10789 4.62288 5.70445 0.045642 -0.072001 -0.008505
2.11598 4.53519 2.63043 -0.111057 0.068885 0.130001
1.76651 4.45403 8.22286 0.144303 0.188754 0.013881
3.93771 4.98911 5.98685 -0.135154 -0.030303 -0.002674
5.84116 4.43691 2.81563 0.089583 0.017568 -0.049534
3.80059 4.63959 0.32530 0.150109 -0.121139 -0.199706
6.33444 4.55179 8.27501 -0.071557 0.051515 0.038061
2.40547 17.48404 6.21034 0.024369 -0.000671 -0.026853
3.96409 21.27199 5.07501 0.000186 0.004875 -0.000658
2.87970 21.32219 4.91560 -0.008646 0.003176 0.002973
1.55267 17.18580 5.57467 -0.009240 -0.001690 0.011094
4.40435 22.25880 4.88706 -0.000965 0.010810 0.001545
2.43630 18.58456 6.23720 -0.004762 0.006016 0.006583
4.40231 20.53979 4.38647 0.001668 -0.002901 -0.006294
4.17480 20.97151 6.10883 -0.000462 0.002852 0.007395
0.51910 15.05458 6.53456 -0.010779 0.001728 -0.003626
2.33197 15.26094 1.72051 -0.024227 -0.008799 0.032088
7.25436 15.34058 1.01738 0.018686 -0.006218 -0.035346
5.60646 15.86510 2.72896 0.005449 0.006674 -0.011653
4.49834 15.05862 1.09060 0.023895 0.006217 0.020113
5.74471 11.82076 10.82673 -0.000921 -0.021757 0.010398
7.45343 3.81297 5.17102 -0.069075 -0.114712 0.071388
2.59990 4.53159 1.77130 0.022212 0.059597 -0.084158
0.85772 4.11234 8.11857 -0.099791 0.068606 -0.058582
3.11226 4.81060 6.48954 0.039716 -0.116939 0.055089
5.02167 4.06845 2.44644 -0.115623 0.015166 -0.182388
4.24991 3.87404 10.75341 -0.173287 -0.025280 0.151738
6.64301 4.59721 7.33103 -0.101930 -0.051436 -0.105609
3.65043 17.30359 9.16817 -0.010118 0.004475 -0.003195
4.02581 17.44220 3.42704 -0.003317 -0.001300 -0.003485
0.42764 17.77224 8.70059 0.023413 -0.016762 0.000330
5.61695 17.70629 6.24720 0.011879 0.007351 0.016449
-----------------------------------------------------------------------------------
total drift: 0.029153 0.067853 -0.006792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9932388475 eV
energy without entropy= -426.0336129134 energy(sigma->0) = -426.00669687
d Force = 0.1757678E-02[ 0.276E-03, 0.324E-02] d Energy = 0.1812422E-02-0.547E-04
d Force =-0.4440452E+01[-0.444E+01,-0.444E+01] d Ewald =-0.4440474E+01 0.228E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4686436E-02 (-0.6063112E-01)
number of electron 305.0000086 magnetization
augmentation part -2.5739276 magnetization
free energy = -0.425997920038E+03 energy without entropy= -0.426038373641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1981044E-02 (-0.2170495E-02)
number of electron 305.0000086 magnetization
augmentation part -2.5734405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
0.8885
free energy = -0.425999901082E+03 energy without entropy= -0.426040299945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1257414E-03 (-0.4884036E-04)
number of electron 305.0000086 magnetization
augmentation part -2.5732360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.1363 1.4394
free energy = -0.425999775340E+03 energy without entropy= -0.426040144131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1545354E-04 (-0.3153993E-04)
number of electron 305.0000086 magnetization
augmentation part -2.5727352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
1.7092 1.0859 1.0859
free energy = -0.425999759887E+03 energy without entropy= -0.426040096030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5430582E-05 (-0.8575185E-05)
number of electron 305.0000086 magnetization
augmentation part -2.5727352 magnetization
free energy = -0.425999765317E+03 energy without entropy= -0.426040107171E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -89.0941 7 -88.3354 8 -88.5540 9 -88.6114 10 -88.5162
11 -88.5165 12 -88.8005 13 -88.7625 14 -89.1900 15 -89.3566
16 -88.6581 17 -88.6865 18 -88.5351 19 -88.6582 20 -88.6564
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26 -88.5741 27 -88.5772 28 -88.6048 29 -88.6405 30 -88.5795
31 -89.0004 32 -88.5494 33 -88.8037 34 -89.2009 35 -89.4277
36 -88.6025 37 -88.5879 38 -88.6726 39 -90.4610 40 -90.4595
41 -76.4540 42 -76.2259 43 -75.6375 44 -75.3804 45 -75.4751
46 -76.5365 47 -75.9164 48 -76.3751 49 -76.4620 50 -75.8081
51 -76.3731 52 -76.5684 53 -76.0162 54 -76.4645 55 -76.2606
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71 -39.5558 72 -40.2887 73 -40.3196 74 -40.1568 75 -40.6423
76 -39.8230 77 -95.9550 78 -96.1878 79 -95.8609 80 -95.8949
E-fermi : 0.7759 XC(G=0): -5.7018 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25524.67497-30879.43634 25975.62844 45.67819 206.69078 -137.98201
Hartree 29480.29709-26116.21106 29441.38976 38.76157 63.19450 -58.09499
E(xc) -1156.60935 -1154.67474 -1154.26279 0.08423 0.71824 -0.29175
Local -59168.59137 52941.53754-59486.08818 -75.46726 -230.50824 182.79284
n-local 1434.56802 1431.04428 1425.08390 -0.79623 1.69099 -2.62821
augment -205.65817 -210.70782 -209.51108 -0.07908 -2.01385 2.08307
Kinetic 3974.84118 3846.14039 3883.00188 -7.97161 -40.58696 15.92668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8828663 -12.9472534 4.6024194 0.2098126 -0.8145336 1.8056361
in kB 9.8136161 -9.8626634 3.5059261 0.1598262 -0.6204768 1.3754563
external PRESSURE = 1.1522929 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.569E+02 0.105E+03 -.356E+02 -.636E+02 -.107E+03 0.400E+02 0.662E+01 0.165E+01 -.427E+01 -.129E-02 -.111E-02 0.102E-02
0.568E+02 0.134E+03 0.325E+02 -.637E+02 -.138E+03 -.359E+02 0.684E+01 0.325E+01 0.324E+01 -.493E-03 -.101E-03 -.282E-03
-.389E+02 0.167E+03 0.322E+02 0.425E+02 -.174E+03 -.354E+02 -.372E+01 0.658E+01 0.326E+01 -.534E-03 -.107E-02 -.819E-03
-.125E+02 0.927E+02 0.534E+02 0.148E+02 -.926E+02 -.607E+02 -.233E+01 -.127E+00 0.720E+01 0.282E-03 -.641E-03 0.129E-02
-.118E+03 -.725E+03 -.143E+03 0.121E+03 0.725E+03 0.145E+03 -.218E+01 -.631E+00 -.185E+01 0.412E-03 -.516E-03 0.236E-02
-.757E+00 -.757E+03 0.172E+03 0.352E+00 0.758E+03 -.175E+03 0.403E+00 -.123E+01 0.266E+01 0.111E-02 -.364E-03 -.212E-02
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.237E+01 -.123E+01 -.117E+01 -.198E-03 -.282E-03 0.200E-02
-.128E+03 -.728E+03 -.411E+02 0.130E+03 0.729E+03 0.425E+02 -.242E+01 -.110E+01 -.131E+01 -.498E-03 -.199E-03 -.635E-03
-----------------------------------------------------------------------------------------------
0.158E+02 -.379E+02 0.383E+02 0.114E-12 -.682E-12 -.995E-13 -.158E+02 0.380E+02 -.383E+02 0.455E-02 -.376E-01 0.410E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11531 11.78678 0.68574 0.000555 -0.018550 0.005508
0.02305 13.69812 4.78023 -0.038398 0.001923 0.003729
1.91163 11.77232 2.16977 -0.004588 0.001293 0.004359
1.91089 13.78561 3.42022 0.029409 0.064772 -0.039539
0.00000 6.00516 4.68704 -0.186479 -0.046432 0.980407
1.91578 6.00516 3.44091 0.077638 -0.403988 -0.771510
0.00000 7.85188 0.68394 0.064914 -0.488887 -0.769319
1.91578 7.85188 2.02538 -0.284545 0.477531 -0.086561
0.00000 9.78944 4.73287 0.151801 -0.291278 0.058161
1.91578 9.78944 3.39507 0.160109 -0.283294 0.033999
0.03934 11.72490 6.04740 0.008023 -0.003263 0.002510
0.02843 13.84923 10.20491 -0.017854 0.036894 0.027364
1.92732 11.78689 7.47789 0.000541 0.004203 0.005076
1.87993 13.79694 8.80968 0.023589 0.032285 -0.008193
1.91578 6.00516 8.85954 -0.662185 0.387768 0.105256
0.00000 7.85188 6.10257 0.011602 0.341329 -0.228732
1.91578 7.85188 7.44401 0.234270 0.182346 -0.226970
0.00000 9.78944 10.15150 0.434004 -0.271978 0.737671
1.91578 9.78944 8.81370 -0.019843 0.026962 -0.307433
3.73574 11.71762 0.73221 0.010726 0.011598 -0.005139
3.88091 13.76703 4.68195 -0.022653 -0.009632 0.009741
5.78751 11.72454 2.05893 -0.006116 -0.001916 -0.003297
5.81017 13.66265 3.37050 0.028283 -0.010051 0.003112
3.83155 6.00516 4.68704 -0.020347 0.875735 1.007087
5.74733 6.00516 3.44091 0.245756 -0.409187 -0.485873
3.83155 7.85188 0.68394 -0.012012 0.394105 -0.179913
5.74733 7.85188 2.02538 0.146317 0.327357 -0.248062
3.83155 9.78944 4.73287 -0.146851 -0.564964 0.240820
5.74733 9.78944 3.39507 -0.174474 -0.063736 0.006078
3.78855 11.77905 6.01020 0.006197 0.010641 -0.003629
3.72137 13.74973 10.25429 0.004089 -0.087457 -0.072225
5.72703 11.67634 7.27008 -0.015281 0.000680 -0.006391
5.71387 13.30474 9.04368 -0.012283 0.011140 -0.006797
3.83155 6.00516 10.10567 -0.045855 -0.449486 1.124062
5.74733 6.00516 8.85954 1.062186 0.521319 -0.431861
5.74733 7.85188 7.44401 -0.200383 -0.146844 -0.003647
3.83155 9.78944 10.15150 -0.383921 -0.245296 0.408625
5.74733 9.78944 8.81370 -0.049901 0.347472 -0.687559
2.08709 16.85055 7.92985 -0.023892 -0.023625 0.008835
3.96181 16.84524 5.42511 -0.047876 -0.002071 0.018528
1.85101 15.21772 7.84924 -0.001674 -0.011036 0.005409
4.02223 15.22304 5.53925 0.002466 0.005053 -0.012510
7.52268 15.01146 5.80546 0.014420 -0.012285 0.001647
1.73609 15.16327 2.50646 0.017587 -0.055773 0.012120
0.09369 15.29665 0.17194 -0.023272 -0.044913 -0.004527
5.83113 15.01364 2.28926 -0.009383 0.001025 0.000942
3.69395 15.02444 0.50799 -0.024487 0.067774 0.039793
5.78182 11.76443 9.82859 0.005280 0.021271 -0.004015
-0.10945 4.62123 5.70541 0.048171 -0.052930 -0.021388
2.11568 4.53748 2.63234 -0.071150 0.005773 0.033953
1.76660 4.45791 8.22381 0.044744 0.072554 -0.029126
3.93624 4.99161 5.98847 -0.083244 -0.032128 -0.024726
5.84088 4.43483 2.81308 0.021426 0.049073 -0.052469
3.80426 4.64121 0.32195 0.050718 -0.044209 -0.063486
6.33160 4.55282 8.27586 -0.042566 0.004867 -0.001450
2.40514 17.48400 6.21100 0.040823 0.001721 -0.053715
3.96402 21.27231 5.07506 0.000107 0.003309 -0.000297
2.87942 21.32244 4.91580 -0.002647 0.002648 0.003412
1.55240 17.18563 5.57467 -0.000676 0.000915 0.019765
4.40419 22.25932 4.88717 -0.002480 0.006409 0.001821
2.43611 18.58482 6.23731 -0.003799 -0.003183 0.005153
4.40229 20.53998 4.38633 -0.001243 0.002325 -0.001444
4.17480 20.97178 6.10905 -0.001225 0.003993 0.001563
0.51898 15.05453 6.53483 -0.011316 0.001913 -0.005761
2.33175 15.26084 1.72066 -0.022195 -0.007983 0.027546
7.25430 15.34056 1.01751 0.014528 -0.007396 -0.027503
5.60666 15.86509 2.72871 0.005401 0.007204 -0.010033
4.49807 15.05861 1.09051 0.031943 0.005376 0.024702
5.74479 11.82011 10.82694 -0.001061 -0.018841 -0.000872
7.45065 3.81091 5.17259 -0.067925 -0.103535 0.069975
2.59814 4.53206 1.77095 -0.005499 0.062492 -0.031601
0.85629 4.11778 8.11066 -0.017053 0.094905 -0.048703
3.11248 4.80979 6.49044 -0.002326 -0.117507 0.076416
5.01961 4.07282 2.43728 -0.052238 0.041258 -0.153586
4.24670 3.87303 10.75625 -0.093378 -0.143307 0.067567
6.63996 4.59554 7.33115 -0.109522 -0.049092 -0.088657
3.64986 17.30350 9.16783 0.007082 0.009694 0.010883
4.02574 17.44206 3.42719 -0.001329 -0.001220 -0.008034
0.42826 17.77193 8.70052 0.008174 -0.006791 0.007858
5.61687 17.70639 6.24748 0.014548 0.005156 0.015098
-----------------------------------------------------------------------------------
total drift: 0.024833 0.079848 -0.003224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -425.9997653175 eV
energy without entropy= -426.0401071709 energy(sigma->0) = -426.01321260
d Force = 0.6469806E-02[ 0.496E-02, 0.798E-02] d Energy = 0.6526470E-02-0.567E-04
d Force =-0.5636949E+01[-0.563E+01,-0.564E+01] d Ewald =-0.5636947E+01-0.273E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006526 1 .order -0.006470 -0.007977 -0.004963
(g-gl).g = 0.248E-01 g.g = 0.219E-01 gl.gl = 0.546E-01
g(Force) = 0.219E-01 g(Stress)= 0.000E+00 ortho = 0.169E-02
gamma = 0.45441
trial = 0.35114
opt step = 0.81001 (harmonic = 0.92943) maximal distance =0.01255823
next E = -426.003135 (d E = -0.00990)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.8949057E-03 (-0.1035065E+00)
number of electron 305.0000087 magnetization
augmentation part -2.5723938 magnetization
free energy = -0.426000654793E+03 energy without entropy= -0.426041101443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3350432E-02 (-0.3679621E-02)
number of electron 305.0000087 magnetization
augmentation part -2.5716923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
0.8944
free energy = -0.426004005224E+03 energy without entropy= -0.426044369989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2097582E-03 (-0.8283518E-04)
number of electron 305.0000087 magnetization
augmentation part -2.5714029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.1294 1.4528
free energy = -0.426003795466E+03 energy without entropy= -0.426044119517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3047986E-04 (-0.5016225E-04)
number of electron 305.0000087 magnetization
augmentation part -2.5708685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
1.7557 1.0820 1.0820
free energy = -0.426003764986E+03 energy without entropy= -0.426044040387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8968622E-05 (-0.1469294E-04)
number of electron 305.0000087 magnetization
augmentation part -2.5708007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
2.3291 0.8651 1.0747 1.0747
free energy = -0.426003773955E+03 energy without entropy= -0.426044060977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.9217067E-05 (-0.4507934E-05)
number of electron 305.0000087 magnetization
augmentation part -2.5708007 magnetization
free energy = -0.426003783172E+03 energy without entropy= -0.426044069015E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6288 2 -88.8094 3 -88.4097 4 -88.7403 5 -89.0962
6 -89.0908 7 -88.3318 8 -88.5500 9 -88.6080 10 -88.5122
11 -88.5131 12 -88.7986 13 -88.7600 14 -89.1873 15 -89.3511
16 -88.6554 17 -88.6814 18 -88.5311 19 -88.6539 20 -88.6529
21 -89.1129 22 -88.6825 23 -89.0913 24 -89.7151 25 -89.0858
26 -88.5710 27 -88.5756 28 -88.6010 29 -88.6371 30 -88.5759
31 -88.9980 32 -88.5462 33 -88.8025 34 -89.1959 35 -89.4194
36 -88.5967 37 -88.5848 38 -88.6688 39 -90.4489 40 -90.4585
41 -76.4400 42 -76.2324 43 -75.6332 44 -75.3779 45 -75.4733
46 -76.5386 47 -75.9240 48 -76.3663 49 -76.4591 50 -75.8232
51 -76.3937 52 -76.5680 53 -76.0032 54 -76.4787 55 -76.2697
56 -54.0136 57 -53.1153 58 -36.6707 59 -37.8113 60 -36.6584
61 -37.8497 62 -36.6084 63 -36.6502 64 -39.5850 65 -39.0103
66 -39.2816 67 -40.3609 68 -39.5557 69 -40.2698 70 -40.5522
71 -39.5588 72 -40.2795 73 -40.3402 74 -40.1165 75 -40.7133
76 -39.8255 77 -95.9557 78 -96.1892 79 -95.8588 80 -95.8946
E-fermi : 0.7795 XC(G=0): -5.7051 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9148 2.00000
2 -20.8576 2.00000
3 -20.8231 2.00000
4 -20.7729 2.00000
5 -20.7503 2.00000
6 -20.5898 2.00000
7 -20.4482 2.00000
8 -20.3935 2.00000
9 -20.2537 2.00000
10 -20.2328 2.00000
11 -20.1985 2.00000
12 -20.0026 2.00000
13 -19.8929 2.00000
14 -19.8004 2.00000
15 -19.5745 2.00000
16 -16.3426 2.00000
17 -16.1746 2.00000
18 -15.6580 2.00000
19 -15.5694 2.00000
20 -13.0291 2.00000
21 -12.0416 2.00000
22 -11.0571 2.00000
23 -10.6263 2.00000
24 -10.5782 2.00000
25 -10.3165 2.00000
26 -10.0817 2.00000
27 -9.9240 2.00000
28 -9.7527 2.00000
29 -9.7166 2.00000
30 -9.4437 2.00000
31 -9.3881 2.00000
32 -9.2905 2.00000
33 -9.2554 2.00000
34 -9.1027 2.00000
35 -9.0844 2.00000
36 -9.0762 2.00000
37 -8.9917 2.00000
38 -8.9152 2.00000
39 -8.8133 2.00000
40 -8.5963 2.00000
41 -8.4891 2.00000
42 -8.4247 2.00000
43 -8.3582 2.00000
44 -8.3121 2.00000
45 -8.1630 2.00000
46 -8.0312 2.00000
47 -7.7246 2.00000
48 -7.6733 2.00000
49 -7.6015 2.00000
50 -7.4397 2.00000
51 -7.2954 2.00000
52 -7.2211 2.00000
53 -7.1861 2.00000
54 -6.9821 2.00000
55 -6.7170 2.00000
56 -6.6358 2.00000
57 -6.5510 2.00000
58 -6.5030 2.00000
59 -6.4484 2.00000
60 -6.3877 2.00000
61 -6.2363 2.00000
62 -6.1350 2.00000
63 -6.0076 2.00000
64 -5.9806 2.00000
65 -5.8520 2.00000
66 -5.7920 2.00000
67 -5.7697 2.00000
68 -5.6623 2.00000
69 -5.6046 2.00000
70 -5.5333 2.00000
71 -5.4316 2.00000
72 -5.2760 2.00000
73 -5.1985 2.00000
74 -5.1487 2.00000
75 -5.1321 2.00000
76 -5.0248 2.00000
77 -4.9161 2.00000
78 -4.8042 2.00000
79 -4.7167 2.00000
80 -4.6920 2.00000
81 -4.6052 2.00000
82 -4.5423 2.00000
83 -4.4979 2.00000
84 -4.4666 2.00000
85 -4.4546 2.00000
86 -4.4350 2.00000
87 -4.4001 2.00000
88 -4.3818 2.00000
89 -4.3103 2.00000
90 -4.2036 2.00000
91 -4.2016 2.00000
92 -4.1322 2.00000
93 -4.0623 2.00000
94 -4.0054 2.00000
95 -3.9806 2.00000
96 -3.9179 2.00000
97 -3.8739 2.00000
98 -3.7703 2.00000
99 -3.7167 2.00000
100 -3.6987 2.00000
101 -3.6277 2.00000
102 -3.5671 2.00000
103 -3.5536 2.00000
104 -3.4885 2.00000
105 -3.4205 2.00000
106 -3.4011 2.00000
107 -3.3868 2.00000
108 -3.3532 2.00000
109 -3.2906 2.00000
110 -3.2211 2.00000
111 -3.2054 2.00000
112 -3.0411 2.00000
113 -2.9650 2.00000
114 -2.8950 2.00000
115 -2.8490 2.00000
116 -2.8451 2.00000
117 -2.7481 2.00000
118 -2.7167 2.00000
119 -2.6387 2.00000
120 -2.6366 2.00000
121 -2.6277 2.00000
122 -2.5969 2.00000
123 -2.5480 2.00000
124 -2.5321 2.00000
125 -2.4067 2.00000
126 -2.2710 2.00000
127 -2.2248 2.00000
128 -2.0916 2.00000
129 -1.8862 2.00000
130 -1.7654 2.00000
131 -1.6835 2.00000
132 -1.6239 2.00000
133 -1.5666 2.00000
134 -1.4331 2.00000
135 -1.3939 2.00000
136 -1.2747 2.00000
137 -1.2411 2.00000
138 -1.1966 2.00000
139 -1.0651 2.00000
140 -1.0247 2.00000
141 -0.9870 2.00000
142 -0.9297 2.00000
143 -0.8793 2.00000
144 -0.7845 2.00000
145 -0.6664 2.00000
146 -0.6184 2.00000
147 -0.5106 2.00000
148 -0.2939 2.00000
149 -0.2465 2.00000
150 -0.0300 2.00000
151 0.3263 2.00618
152 0.5488 2.06918
153 0.9307 0.04414
154 1.0138 -0.06999
155 1.2205 -0.00780
156 1.5222 -0.00000
157 1.7348 -0.00000
158 1.8288 -0.00000
159 1.8633 -0.00000
160 1.9712 -0.00000
161 2.0173 -0.00000
162 2.1009 -0.00000
163 2.1755 -0.00000
164 2.2210 -0.00000
165 2.3400 -0.00000
166 2.4126 -0.00000
167 2.5273 -0.00000
168 2.6327 -0.00000
169 2.7232 -0.00000
170 2.7871 -0.00000
171 2.8368 -0.00000
172 2.9452 -0.00000
173 3.0545 -0.00000
174 3.1940 -0.00000
175 3.2748 -0.00000
176 3.3362 -0.00000
177 3.4555 -0.00000
178 3.5138 -0.00000
179 3.5855 -0.00000
180 3.6712 -0.00000
181 3.7263 -0.00000
182 3.7661 -0.00000
183 3.7858 -0.00000
184 3.8309 -0.00000
185 3.9067 -0.00000
186 3.9937 -0.00000
187 4.0341 -0.00000
188 4.1155 -0.00000
189 4.1420 -0.00000
190 4.1976 -0.00000
191 4.2419 -0.00000
192 4.2628 -0.00000
193 4.3671 -0.00000
194 4.4627 -0.00000
195 4.5036 -0.00000
196 4.5810 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9142 2.00000
2 -20.8260 2.00000
3 -20.8182 2.00000
4 -20.7907 2.00000
5 -20.7695 2.00000
6 -20.5863 2.00000
7 -20.4462 2.00000
8 -20.3907 2.00000
9 -20.2577 2.00000
10 -20.2318 2.00000
11 -20.2108 2.00000
12 -20.0035 2.00000
13 -19.8915 2.00000
14 -19.7890 2.00000
15 -19.5763 2.00000
16 -16.3257 2.00000
17 -16.1819 2.00000
18 -15.6960 2.00000
19 -15.5440 2.00000
20 -13.0294 2.00000
21 -12.0414 2.00000
22 -10.6360 2.00000
23 -10.6078 2.00000
24 -10.4813 2.00000
25 -10.2325 2.00000
26 -10.1967 2.00000
27 -10.0577 2.00000
28 -9.9107 2.00000
29 -9.7377 2.00000
30 -9.6452 2.00000
31 -9.4857 2.00000
32 -9.4083 2.00000
33 -9.3286 2.00000
34 -9.2392 2.00000
35 -9.1929 2.00000
36 -9.1395 2.00000
37 -9.0363 2.00000
38 -8.9134 2.00000
39 -8.9048 2.00000
40 -8.7624 2.00000
41 -8.6015 2.00000
42 -8.5204 2.00000
43 -8.3887 2.00000
44 -8.2755 2.00000
45 -8.0684 2.00000
46 -7.9851 2.00000
47 -7.8480 2.00000
48 -7.5851 2.00000
49 -7.4478 2.00000
50 -7.3954 2.00000
51 -7.3495 2.00000
52 -7.2435 2.00000
53 -7.0443 2.00000
54 -6.9753 2.00000
55 -6.7442 2.00000
56 -6.6644 2.00000
57 -6.5437 2.00000
58 -6.3565 2.00000
59 -6.3019 2.00000
60 -6.0829 2.00000
61 -6.0185 2.00000
62 -5.9846 2.00000
63 -5.9372 2.00000
64 -5.7658 2.00000
65 -5.6962 2.00000
66 -5.5655 2.00000
67 -5.5260 2.00000
68 -5.4855 2.00000
69 -5.4195 2.00000
70 -5.3707 2.00000
71 -5.2741 2.00000
72 -5.2342 2.00000
73 -5.0702 2.00000
74 -5.0026 2.00000
75 -4.8890 2.00000
76 -4.8522 2.00000
77 -4.7685 2.00000
78 -4.7164 2.00000
79 -4.6917 2.00000
80 -4.6224 2.00000
81 -4.5798 2.00000
82 -4.5255 2.00000
83 -4.4774 2.00000
84 -4.4626 2.00000
85 -4.4378 2.00000
86 -4.4109 2.00000
87 -4.3742 2.00000
88 -4.3167 2.00000
89 -4.2844 2.00000
90 -4.2684 2.00000
91 -4.1849 2.00000
92 -4.1543 2.00000
93 -4.0600 2.00000
94 -4.0318 2.00000
95 -3.9940 2.00000
96 -3.9529 2.00000
97 -3.8864 2.00000
98 -3.8582 2.00000
99 -3.8411 2.00000
100 -3.7840 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25529.72257-30885.57223 25984.07278 44.96107 209.15336 -135.09998
Hartree 29487.14658-26123.28869 29449.08375 38.45158 63.93485 -57.54220
E(xc) -1156.64994 -1154.71286 -1154.29614 0.08288 0.71266 -0.27941
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8074944 -12.5689133 4.6653999 0.0689936 -0.5650373 1.7506489
in kB 9.7562010 -9.5744601 3.5539020 0.0525564 -0.4304213 1.3335694
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.614E+02 0.131E+03 -.713E+00 -.687E+02 -.134E+03 -.355E+00 0.740E+01 0.296E+01 0.103E+01 0.757E-04 -.446E-03 0.405E-04
0.570E+02 0.105E+03 -.356E+02 -.637E+02 -.107E+03 0.400E+02 0.665E+01 0.170E+01 -.429E+01 0.113E-03 -.368E-03 0.670E-03
0.566E+02 0.134E+03 0.328E+02 -.633E+02 -.137E+03 -.362E+02 0.679E+01 0.314E+01 0.328E+01 0.349E-03 -.187E-03 -.518E-03
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-.716E+00 -.757E+03 0.172E+03 0.309E+00 0.758E+03 -.175E+03 0.408E+00 -.124E+01 0.266E+01 0.552E-03 -.203E-02 -.173E-02
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.235E+01 -.122E+01 -.115E+01 0.294E-02 -.260E-02 0.124E-02
-.128E+03 -.728E+03 -.412E+02 0.130E+03 0.729E+03 0.425E+02 -.241E+01 -.110E+01 -.131E+01 -.490E-03 -.114E-02 0.200E-03
-----------------------------------------------------------------------------------------------
0.160E+02 -.381E+02 0.386E+02 0.568E-13 -.102E-11 0.163E-12 -.160E+02 0.382E+02 -.386E+02 -.797E-02 -.186E-01 0.533E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11524 11.78609 0.68578 0.001331 -0.009300 -0.001138
0.02267 13.69837 4.77999 -0.031704 -0.006542 0.005567
1.91163 11.77273 2.16931 -0.004099 -0.006342 0.012467
1.91138 13.78521 3.42049 0.019520 0.071948 -0.038870
0.00000 6.00516 4.68704 -0.193149 -0.083837 1.000648
1.91578 6.00516 3.44091 0.069802 -0.332437 -0.728847
0.00000 7.85188 0.68394 0.065899 -0.490496 -0.770022
1.91578 7.85188 2.02538 -0.286372 0.480477 -0.084623
0.00000 9.78944 4.73287 0.152844 -0.294666 0.054734
1.91578 9.78944 3.39507 0.160489 -0.278866 0.031333
0.03889 11.72449 6.04729 0.016475 0.006285 0.002034
0.02851 13.84952 10.20446 -0.021376 0.031633 0.036878
1.92752 11.78710 7.47796 -0.003414 0.003013 0.003009
1.88041 13.79646 8.81062 0.017484 0.066552 -0.038153
1.91578 6.00516 8.85954 -0.647399 0.501357 0.145530
0.00000 7.85188 6.10257 0.008753 0.340761 -0.226906
1.91578 7.85188 7.44401 0.234888 0.186342 -0.223377
0.00000 9.78944 10.15150 0.433853 -0.273824 0.735620
1.91578 9.78944 8.81370 -0.020590 0.027162 -0.308738
3.73596 11.71799 0.73250 0.010888 0.008374 -0.014124
3.88068 13.76716 4.68284 -0.012463 -0.024868 -0.011974
5.78784 11.72437 2.05807 -0.007928 -0.000368 0.011613
5.81034 13.66303 3.37009 0.019218 -0.032618 0.018938
3.83155 6.00516 4.68704 -0.026071 0.882123 1.005971
5.74733 6.00516 3.44091 0.250742 -0.474464 -0.512671
3.83155 7.85188 0.68394 -0.013918 0.391455 -0.178078
5.74733 7.85188 2.02538 0.146816 0.327891 -0.246633
3.83155 9.78944 4.73287 -0.147485 -0.564325 0.240766
5.74733 9.78944 3.39507 -0.174837 -0.061389 0.004666
3.78848 11.77950 6.00999 0.004924 0.004681 -0.000971
3.72110 13.75070 10.25494 0.022678 -0.134807 -0.106020
5.72694 11.67632 7.26946 -0.021345 -0.000094 0.003922
5.71411 13.30628 9.04260 -0.019195 -0.024574 0.014949
3.83155 6.00516 10.10567 -0.029464 -0.400420 1.074878
5.74733 6.00516 8.85954 1.033958 0.586145 -0.413674
5.74733 7.85188 7.44401 -0.198238 -0.147462 -0.003600
3.83155 9.78944 10.15150 -0.383929 -0.242458 0.409112
5.74733 9.78944 8.81370 -0.049541 0.351999 -0.687581
2.08725 16.85131 7.93041 -0.031253 -0.043637 -0.014126
3.96282 16.84417 5.42465 -0.089389 0.039945 0.044023
1.85093 15.21873 7.84854 -0.001465 -0.053003 0.027915
4.02182 15.22280 5.53863 0.009408 0.002307 -0.000523
7.52258 15.01125 5.80558 0.014544 -0.009746 0.005477
1.73594 15.16314 2.50639 0.015999 -0.061498 0.023211
0.09358 15.29653 0.17245 -0.016676 -0.044977 -0.018703
5.83121 15.01319 2.28981 -0.011676 0.019237 -0.015201
3.69450 15.02326 0.50736 -0.034822 0.112487 0.068999
5.78198 11.76403 9.82854 0.003081 0.050168 -0.019132
-0.11148 4.61908 5.70667 0.054733 -0.025283 -0.032773
2.11529 4.54046 2.63484 -0.020849 -0.076822 -0.091504
1.76672 4.46299 8.22506 -0.086747 -0.084339 -0.090321
3.93432 4.99488 5.99060 -0.016865 -0.034836 -0.053811
5.84051 4.43211 2.80976 -0.064655 0.085060 -0.059690
3.80905 4.64333 0.31758 -0.070195 0.057268 0.103326
6.32788 4.55416 8.27697 -0.003709 -0.056328 -0.056260
2.40471 17.48394 6.21188 0.061338 0.004482 -0.089328
3.96392 21.27273 5.07513 0.000044 0.000500 -0.000728
2.87905 21.32277 4.91606 0.005113 0.002154 0.003986
1.55204 17.18541 5.57466 0.009910 0.004376 0.030878
4.40399 22.26000 4.88731 -0.004538 0.000880 0.002164
2.43587 18.58515 6.23746 -0.002683 -0.014428 0.003415
4.40227 20.54022 4.38613 -0.005153 0.009389 0.004933
4.17480 20.97213 6.10933 -0.002321 0.005678 -0.006114
0.51882 15.05446 6.53519 -0.011839 0.002421 -0.008254
2.33146 15.26071 1.72085 -0.019696 -0.006823 0.022037
7.25423 15.34054 1.01767 0.009315 -0.008877 -0.017881
5.60691 15.86508 2.72837 0.005307 0.007531 -0.008196
4.49771 15.05859 1.09040 0.042699 0.004622 0.031050
5.74490 11.81927 10.82722 -0.001467 -0.014753 -0.012808
7.44701 3.80822 5.17465 -0.066841 -0.091825 0.066427
2.59584 4.53268 1.77049 -0.042770 0.067213 0.039230
0.85443 4.12490 8.10034 0.096129 0.131470 -0.033314
3.11278 4.80872 6.49161 -0.058246 -0.118775 0.104504
5.01690 4.07852 2.42530 0.034109 0.075632 -0.113341
4.24252 3.87171 10.75997 0.008267 -0.300085 -0.040231
6.63599 4.59336 7.33131 -0.120067 -0.045671 -0.064930
3.64912 17.30337 9.16738 0.029724 0.016610 0.029343
4.02565 17.44187 3.42740 0.000861 -0.000750 -0.012569
0.42907 17.77152 8.70044 -0.012777 0.006376 0.018931
5.61677 17.70654 6.24785 0.018072 0.002606 0.013252
-----------------------------------------------------------------------------------
total drift: 0.026843 0.077816 0.001646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0037831718 eV
energy without entropy= -426.0440690145 energy(sigma->0) = -426.01721179
d Force = 0.3938151E-02[ 0.139E-02, 0.649E-02] d Energy = 0.4017854E-02-0.797E-04
d Force =-0.7356106E+01[-0.735E+01,-0.736E+01] d Ewald =-0.7356099E+01-0.708E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5866579E-02 (-0.4795230E-01)
number of electron 305.0000083 magnetization
augmentation part -2.5704612 magnetization
free energy = -0.426009640533E+03 energy without entropy= -0.426050013045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1601246E-02 (-0.1712792E-02)
number of electron 305.0000083 magnetization
augmentation part -2.5704050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
0.9060
free energy = -0.426011241779E+03 energy without entropy= -0.426051610866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7365823E-04 (-0.3328892E-04)
number of electron 305.0000083 magnetization
augmentation part -2.5703727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
1.0285 1.8426
free energy = -0.426011168121E+03 energy without entropy= -0.426051491265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3256386E-04 (-0.4482011E-04)
number of electron 305.0000083 magnetization
augmentation part -2.5698104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
1.7687 0.9872 0.9872
free energy = -0.426011200685E+03 energy without entropy= -0.426051504419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5691450E-05 (-0.8044519E-05)
number of electron 305.0000083 magnetization
augmentation part -2.5698104 magnetization
free energy = -0.426011194993E+03 energy without entropy= -0.426051513550E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6269 2 -88.8074 3 -88.4077 4 -88.7369 5 -89.0985
6 -89.0893 7 -88.3306 8 -88.5484 9 -88.6070 10 -88.5106
11 -88.5116 12 -88.7980 13 -88.7583 14 -89.1863 15 -89.3501
16 -88.6551 17 -88.6796 18 -88.5294 19 -88.6523 20 -88.6528
21 -89.1106 22 -88.6816 23 -89.0896 24 -89.7144 25 -89.0866
26 -88.5701 27 -88.5751 28 -88.5996 29 -88.6357 30 -88.5739
31 -88.9972 32 -88.5450 33 -88.8016 34 -89.1933 35 -89.4149
36 -88.5941 37 -88.5836 38 -88.6671 39 -90.4531 40 -90.4578
41 -76.4455 42 -76.2309 43 -75.6334 44 -75.3841 45 -75.4798
46 -76.5350 47 -75.9065 48 -76.3645 49 -76.4568 50 -75.8272
51 -76.4044 52 -76.5682 53 -75.9963 54 -76.4855 55 -76.2681
56 -54.0158 57 -53.1155 58 -36.6702 59 -37.8153 60 -36.6579
61 -37.8526 62 -36.6084 63 -36.6498 64 -39.5908 65 -39.0175
66 -39.2915 67 -40.3608 68 -39.5374 69 -40.2648 70 -40.5435
71 -39.5774 72 -40.3186 73 -40.3245 74 -40.1022 75 -40.6720
76 -39.8258 77 -95.9534 78 -96.1849 79 -95.8644 80 -95.8907
E-fermi : 0.7811 XC(G=0): -5.7072 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9107 2.00000
2 -20.8564 2.00000
3 -20.8185 2.00000
4 -20.7634 2.00000
5 -20.7416 2.00000
6 -20.6070 2.00000
7 -20.4546 2.00000
8 -20.3950 2.00000
9 -20.2526 2.00000
10 -20.2194 2.00000
11 -20.1768 2.00000
12 -20.0141 2.00000
13 -19.8958 2.00000
14 -19.8120 2.00000
15 -19.5857 2.00000
16 -16.3383 2.00000
17 -16.1742 2.00000
18 -15.6531 2.00000
19 -15.5712 2.00000
20 -13.0334 2.00000
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173 3.2797 -0.00000
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175 3.5164 -0.00000
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182 4.1449 -0.00000
183 4.2131 -0.00000
184 4.3102 -0.00000
185 4.3604 -0.00000
186 4.4487 -0.00000
187 4.4908 -0.00000
188 4.5061 -0.00000
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190 4.6012 -0.00000
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192 4.7345 -0.00000
193 4.7811 -0.00000
194 4.8090 -0.00000
195 4.8467 -0.00000
196 4.9154 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.043 26.572 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.572 37.082 0.000 -0.001 -0.003 0.000 -0.002 -0.006
0.000 0.000 4.270 0.000 -0.000 7.961 0.000 -0.000
-0.001 -0.001 0.000 4.271 0.000 0.000 7.964 0.001
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-0.004 -0.006 -0.000 0.001 7.965 -0.000 0.001 14.862
total augmentation occupancy for first ion, spin component: 1
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0.024 -0.026 -0.005 -0.044 -0.646 0.001 0.014 0.158
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25531.51821-30888.72683 25988.28101 44.96939 208.92576 -132.81033
Hartree 29490.00737-26126.71536 29452.80587 38.38729 64.01665 -57.19218
E(xc) -1156.66074 -1154.71746 -1154.29636 0.08428 0.71351 -0.27065
Local -59185.84782 52961.64118-59509.82965 -74.52132 -233.45638 178.01458
n-local 1434.57634 1431.06518 1425.11725 -0.79190 1.85755 -2.55154
augment -205.59924 -210.68578 -209.51389 -0.07444 -2.03391 2.00395
Kinetic 3975.53243 3846.19057 3882.75372 -7.95463 -40.69787 14.59382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8870391 -12.5880083 4.6784373 0.0986673 -0.6746992 1.7876622
in kB 9.8167947 -9.5890059 3.5638333 0.0751605 -0.5139570 1.3617645
external PRESSURE = 1.2638740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11521 11.78543 0.68579 0.001585 -0.002315 -0.003798
0.02181 13.69842 4.77992 -0.003849 -0.012232 0.001330
1.91156 11.77291 2.16921 -0.000417 -0.005055 0.014680
1.91211 13.78628 3.41995 0.004540 0.019757 -0.002475
0.00000 6.00516 4.68704 -0.196330 -0.121459 1.013088
1.91578 6.00516 3.44091 0.066820 -0.316638 -0.718816
0.00000 7.85188 0.68394 0.066472 -0.491119 -0.769997
1.91578 7.85188 2.02538 -0.287256 0.481124 -0.084074
0.00000 9.78944 4.73287 0.153410 -0.295526 0.052693
1.91578 9.78944 3.39507 0.161292 -0.277098 0.030099
0.03887 11.72431 6.04725 0.014926 0.009567 0.003690
0.02816 13.85031 10.20483 -0.013710 -0.012280 0.011402
1.92760 11.78731 7.47807 -0.003195 0.004312 0.004254
1.88108 13.79736 8.81058 -0.002656 0.044165 -0.033846
1.91578 6.00516 8.85954 -0.641954 0.539648 0.157231
0.00000 7.85188 6.10257 0.006494 0.339596 -0.224807
1.91578 7.85188 7.44401 0.235536 0.188340 -0.221465
0.00000 9.78944 10.15150 0.433194 -0.275546 0.733898
1.91578 9.78944 8.81370 -0.021078 0.028220 -0.309800
3.73633 11.71842 0.73244 0.003607 -0.000924 -0.012388
3.88028 13.76679 4.68326 -0.000865 -0.021845 -0.024005
5.78792 11.72424 2.05767 -0.004864 -0.001684 0.013726
5.81082 13.66269 3.37015 0.001402 -0.025653 0.015765
3.83155 6.00516 4.68704 -0.036730 0.885439 1.002558
5.74733 6.00516 3.44091 0.252329 -0.504189 -0.527941
3.83155 7.85188 0.68394 -0.015874 0.390709 -0.177497
5.74733 7.85188 2.02538 0.147303 0.329318 -0.244680
3.83155 9.78944 4.73287 -0.147645 -0.563535 0.241422
5.74733 9.78944 3.39507 -0.175991 -0.060758 0.003628
3.78852 11.77990 6.00982 -0.000649 -0.001729 -0.000428
3.72133 13.74887 10.25341 0.020959 -0.058056 -0.040776
5.72647 11.67630 7.26909 -0.014307 -0.000503 0.008929
5.71392 13.30693 9.04211 -0.010757 -0.031639 0.012456
3.83155 6.00516 10.10567 -0.018277 -0.375718 1.042303
5.74733 6.00516 8.85954 1.025044 0.603439 -0.411453
5.74733 7.85188 7.44401 -0.196657 -0.147460 -0.003936
3.83155 9.78944 10.15150 -0.382751 -0.240708 0.409782
5.74733 9.78944 8.81370 -0.050083 0.353787 -0.689090
2.08678 16.85103 7.93055 -0.009950 -0.031745 -0.026996
3.96186 16.84416 5.42514 -0.044709 0.034624 0.023914
1.85085 15.21846 7.84856 0.000825 -0.035429 0.018632
4.02170 15.22267 5.53818 0.007409 0.011565 0.006391
7.52278 15.01092 5.80577 -0.000765 -0.004141 -0.002810
1.73614 15.16190 2.50678 -0.004172 -0.015664 0.008793
0.09320 15.29559 0.17246 -0.005540 -0.008033 -0.010608
5.83105 15.01323 2.28992 -0.004012 0.005544 -0.017613
3.69424 15.02452 0.50820 -0.020753 0.044650 0.023929
5.78215 11.76469 9.82814 0.005212 0.043761 -0.010702
-0.11192 4.61707 5.70696 0.050803 -0.019942 -0.049485
2.11462 4.54116 2.63491 -0.040602 -0.090823 -0.063302
1.76518 4.46504 8.22426 0.029028 -0.068197 -0.086168
3.93263 4.99657 5.99111 -0.056474 -0.061999 -0.006990
5.83904 4.43175 2.80626 -0.090680 0.110576 -0.053169
3.81117 4.64591 0.31638 0.005739 -0.146998 0.078380
6.32515 4.55407 8.27671 -0.000584 -0.072831 -0.062062
2.40555 17.48399 6.21083 0.026357 0.004334 -0.042491
3.96386 21.27304 5.07517 -0.001573 0.003047 0.000854
2.87888 21.32305 4.91632 0.007045 0.001914 0.003676
1.55196 17.18533 5.57524 0.007059 0.003120 0.022657
4.40376 22.26051 4.88746 -0.005313 -0.001911 0.002127
2.43565 18.58511 6.23763 0.000137 -0.012166 0.000851
4.40215 20.54058 4.38609 -0.005131 0.009735 0.005311
4.17475 20.97249 6.10942 -0.001938 0.005464 -0.007429
0.51849 15.05446 6.53528 -0.001612 0.000230 0.001692
2.33089 15.26050 1.72140 -0.001866 -0.002354 0.000354
7.25436 15.34036 1.01745 -0.001512 -0.006422 -0.001194
5.60719 15.86521 2.72797 0.001989 0.015149 -0.001215
4.49826 15.05866 1.09090 0.026227 0.000999 0.017735
5.74496 11.81839 10.82718 -0.000077 -0.010488 -0.024443
7.44315 3.80458 5.17736 -0.060751 -0.060272 0.068124
2.59340 4.53438 1.77090 -0.021087 0.064709 0.000553
0.85490 4.13246 8.09232 -0.022666 0.077236 -0.052851
3.11191 4.80574 6.49441 -0.008135 -0.095325 0.062859
5.01560 4.08402 2.41459 0.058396 0.086450 -0.099858
4.23967 3.86514 10.76187 -0.076154 -0.127053 0.019997
6.63089 4.59094 7.33021 -0.116788 -0.041245 -0.062845
3.64914 17.30360 9.16760 0.021998 0.014112 0.023999
4.02561 17.44173 3.42731 0.000782 -0.001625 -0.006445
0.42941 17.77134 8.70073 -0.018049 0.008361 0.019670
5.61703 17.70669 6.24837 0.002868 -0.004668 0.006517
-----------------------------------------------------------------------------------
total drift: 0.029414 0.078302 -0.004345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0111949931 eV
energy without entropy= -426.0515135503 energy(sigma->0) = -426.02463451
d Force = 0.7378989E-02[ 0.584E-02, 0.892E-02] d Energy = 0.7411821E-02-0.328E-04
d Force =-0.2849277E+01[-0.284E+01,-0.286E+01] d Ewald =-0.2849259E+01-0.185E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007412 1 .order -0.007379 -0.008917 -0.005841
(g-gl).g = 0.186E-01 g.g = 0.204E-01 gl.gl = 0.219E-01
g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho = 0.303E-02
gamma = 0.84609
trial = 0.38848
opt step = 1.12590 (harmonic = 1.12590) maximal distance =0.02191007
next E = -426.016705 (d E = -0.01292)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3786530E-04 (-0.1724348E+00)
number of electron 305.0000071 magnetization
augmentation part -2.5692609 magnetization
free energy = -0.426011238550E+03 energy without entropy= -0.426051719654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5770984E-02 (-0.6162229E-02)
number of electron 305.0000071 magnetization
augmentation part -2.5693211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
0.8992
free energy = -0.426017009534E+03 energy without entropy= -0.426057478838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2934251E-03 (-0.1234594E-03)
number of electron 305.0000071 magnetization
augmentation part -2.5691610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
1.0286 1.8087
free energy = -0.426016716109E+03 energy without entropy= -0.426057096883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1139776E-03 (-0.1679236E-03)
number of electron 305.0000071 magnetization
augmentation part -2.5681761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
1.7022 1.0183 1.0183
free energy = -0.426016830087E+03 energy without entropy= -0.426057174347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2838825E-04 (-0.3117560E-04)
number of electron 305.0000071 magnetization
augmentation part -2.5683581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
2.4058 1.1041 1.1041 0.8217
free energy = -0.426016801698E+03 energy without entropy= -0.426057175396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3504777E-04 (-0.2448739E-04)
number of electron 305.0000071 magnetization
augmentation part -2.5686099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.4303 0.9010 0.9010 0.9701 0.9701
free energy = -0.426016836746E+03 energy without entropy= -0.426057218096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 7) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.8253264E-06 (-0.1345440E-05)
number of electron 305.0000071 magnetization
augmentation part -2.5686099 magnetization
free energy = -0.426016835921E+03 energy without entropy= -0.426057208718E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6230 2 -88.8031 3 -88.4035 4 -88.7299 5 -89.1028
6 -89.0861 7 -88.3280 8 -88.5450 9 -88.6046 10 -88.5071
11 -88.5083 12 -88.7962 13 -88.7547 14 -89.1838 15 -89.3469
16 -88.6540 17 -88.6758 18 -88.5258 19 -88.6490 20 -88.6519
21 -89.1055 22 -88.6793 23 -89.0857 24 -89.7134 25 -89.0876
26 -88.5676 27 -88.5737 28 -88.5963 29 -88.6326 30 -88.5697
31 -88.9952 32 -88.5421 33 -88.7993 34 -89.1875 35 -89.4056
36 -88.5888 37 -88.5807 38 -88.6634 39 -90.4617 40 -90.4567
41 -76.4566 42 -76.2294 43 -75.6330 44 -75.3956 45 -75.4918
46 -76.5286 47 -75.8729 48 -76.3584 49 -76.4472 50 -75.8355
51 -76.4255 52 -76.5662 53 -75.9804 54 -76.4959 55 -76.2678
56 -54.0210 57 -53.1165 58 -36.6698 59 -37.8245 60 -36.6574
61 -37.8600 62 -36.6088 63 -36.6496 64 -39.6019 65 -39.0308
66 -39.3105 67 -40.3595 68 -39.4995 69 -40.2546 70 -40.5247
71 -39.6145 72 -40.3918 73 -40.2939 74 -40.0693 75 -40.5972
76 -39.8269 77 -95.9498 78 -96.1772 79 -95.8751 80 -95.8841
E-fermi : 0.7846 XC(G=0): -5.7085 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9014 2.00000
2 -20.8581 2.00000
3 -20.8096 2.00000
4 -20.7448 2.00000
5 -20.7239 2.00000
6 -20.6335 2.00000
7 -20.4675 2.00000
8 -20.3961 2.00000
9 -20.2515 2.00000
10 -20.1908 2.00000
11 -20.1351 2.00000
12 -20.0357 2.00000
13 -19.9010 2.00000
14 -19.8336 2.00000
15 -19.6053 2.00000
16 -16.3305 2.00000
17 -16.1740 2.00000
18 -15.6439 2.00000
19 -15.5752 2.00000
20 -13.0428 2.00000
21 -12.0408 2.00000
22 -11.0539 2.00000
23 -10.6232 2.00000
24 -10.5767 2.00000
25 -10.3204 2.00000
26 -10.0831 2.00000
27 -9.9318 2.00000
28 -9.7526 2.00000
29 -9.7178 2.00000
30 -9.4454 2.00000
31 -9.3890 2.00000
32 -9.2932 2.00000
33 -9.2568 2.00000
34 -9.1062 2.00000
35 -9.0885 2.00000
36 -9.0761 2.00000
37 -8.9918 2.00000
38 -8.9334 2.00000
39 -8.8078 2.00000
40 -8.5963 2.00000
41 -8.4800 2.00000
42 -8.4228 2.00000
43 -8.3555 2.00000
44 -8.3182 2.00000
45 -8.1704 2.00000
46 -8.0312 2.00000
47 -7.7150 2.00000
48 -7.6682 2.00000
49 -7.5945 2.00000
50 -7.4351 2.00000
51 -7.2922 2.00000
52 -7.2223 2.00000
53 -7.1838 2.00000
54 -6.9790 2.00000
55 -6.7164 2.00000
56 -6.6297 2.00000
57 -6.5489 2.00000
58 -6.5007 2.00000
59 -6.4416 2.00000
60 -6.3829 2.00000
61 -6.2360 2.00000
62 -6.1315 2.00000
63 -6.0074 2.00000
64 -5.9733 2.00000
65 -5.8497 2.00000
66 -5.7919 2.00000
67 -5.7711 2.00000
68 -5.6565 2.00000
69 -5.6049 2.00000
70 -5.5265 2.00000
71 -5.4332 2.00000
72 -5.2739 2.00000
73 -5.1936 2.00000
74 -5.1422 2.00000
75 -5.1296 2.00000
76 -5.0268 2.00000
77 -4.9097 2.00000
78 -4.8037 2.00000
79 -4.7176 2.00000
80 -4.6963 2.00000
81 -4.6008 2.00000
82 -4.5415 2.00000
83 -4.4961 2.00000
84 -4.4651 2.00000
85 -4.4518 2.00000
86 -4.4339 2.00000
87 -4.3947 2.00000
88 -4.3790 2.00000
89 -4.3062 2.00000
90 -4.2031 2.00000
91 -4.1975 2.00000
92 -4.1309 2.00000
93 -4.0618 2.00000
94 -4.0060 2.00000
95 -3.9819 2.00000
96 -3.9268 2.00000
97 -3.8726 2.00000
98 -3.7648 2.00000
99 -3.7149 2.00000
100 -3.6932 2.00000
101 -3.6319 2.00000
102 -3.5592 2.00000
103 -3.5503 2.00000
104 -3.4816 2.00000
105 -3.4186 2.00000
106 -3.4031 2.00000
107 -3.3880 2.00000
108 -3.3442 2.00000
109 -3.2963 2.00000
110 -3.2241 2.00000
111 -3.2072 2.00000
112 -3.0420 2.00000
113 -2.9559 2.00000
114 -2.8887 2.00000
115 -2.8502 2.00000
116 -2.8447 2.00000
117 -2.7517 2.00000
118 -2.7193 2.00000
119 -2.6415 2.00000
120 -2.6355 2.00000
121 -2.6249 2.00000
122 -2.5933 2.00000
123 -2.5475 2.00000
124 -2.5254 2.00000
125 -2.4037 2.00000
126 -2.2710 2.00000
127 -2.2197 2.00000
128 -2.0884 2.00000
129 -1.8813 2.00000
130 -1.7583 2.00000
131 -1.6798 2.00000
132 -1.6210 2.00000
133 -1.5633 2.00000
134 -1.4295 2.00000
135 -1.3895 2.00000
136 -1.2711 2.00000
137 -1.2349 2.00000
138 -1.1908 2.00000
139 -1.0607 2.00000
140 -1.0187 2.00000
141 -0.9824 2.00000
142 -0.9288 2.00000
143 -0.8757 2.00000
144 -0.7810 2.00000
145 -0.6629 2.00000
146 -0.6124 2.00000
147 -0.5057 2.00000
148 -0.2905 2.00000
149 -0.2419 2.00000
150 -0.0235 2.00000
151 0.3300 2.00600
152 0.5532 2.06938
153 0.9361 0.04337
154 1.0219 -0.07044
155 1.2247 -0.00795
156 1.5266 -0.00000
157 1.7403 -0.00000
158 1.8291 -0.00000
159 1.8681 -0.00000
160 1.9745 -0.00000
161 2.0202 -0.00000
162 2.1051 -0.00000
163 2.1806 -0.00000
164 2.2243 -0.00000
165 2.3439 -0.00000
166 2.4178 -0.00000
167 2.5311 -0.00000
168 2.6397 -0.00000
169 2.7295 -0.00000
170 2.7902 -0.00000
171 2.8417 -0.00000
172 2.9498 -0.00000
173 3.0571 -0.00000
174 3.1985 -0.00000
175 3.2785 -0.00000
176 3.3412 -0.00000
177 3.4591 -0.00000
178 3.5207 -0.00000
179 3.5890 -0.00000
180 3.6795 -0.00000
181 3.7316 -0.00000
182 3.7653 -0.00000
183 3.7857 -0.00000
184 3.8307 -0.00000
185 3.9091 -0.00000
186 3.9942 -0.00000
187 4.0344 -0.00000
188 4.1187 -0.00000
189 4.1429 -0.00000
190 4.1960 -0.00000
191 4.2420 -0.00000
192 4.2571 -0.00000
193 4.3705 -0.00000
194 4.4589 -0.00000
195 4.5072 -0.00000
196 4.5858 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9008 2.00000
2 -20.8275 2.00000
3 -20.8047 2.00000
4 -20.7738 2.00000
5 -20.7385 2.00000
6 -20.6222 2.00000
7 -20.4657 2.00000
8 -20.3933 2.00000
9 -20.2551 2.00000
10 -20.1898 2.00000
11 -20.1513 2.00000
12 -20.0368 2.00000
13 -19.8996 2.00000
14 -19.8176 2.00000
15 -19.6079 2.00000
16 -16.3114 2.00000
17 -16.1837 2.00000
18 -15.6867 2.00000
19 -15.5447 2.00000
20 -13.0432 2.00000
21 -12.0407 2.00000
22 -10.6326 2.00000
23 -10.6066 2.00000
24 -10.4775 2.00000
25 -10.2368 2.00000
26 -10.1947 2.00000
27 -10.0656 2.00000
28 -9.9123 2.00000
29 -9.7377 2.00000
30 -9.6471 2.00000
31 -9.4850 2.00000
32 -9.4085 2.00000
33 -9.3361 2.00000
34 -9.2429 2.00000
35 -9.1924 2.00000
36 -9.1431 2.00000
37 -9.0336 2.00000
38 -8.9184 2.00000
39 -8.9018 2.00000
40 -8.7644 2.00000
41 -8.6041 2.00000
42 -8.5287 2.00000
43 -8.3877 2.00000
44 -8.2773 2.00000
45 -8.0626 2.00000
46 -7.9847 2.00000
47 -7.8468 2.00000
48 -7.5794 2.00000
49 -7.4454 2.00000
50 -7.3894 2.00000
51 -7.3520 2.00000
52 -7.2411 2.00000
53 -7.0365 2.00000
54 -6.9687 2.00000
55 -6.7439 2.00000
56 -6.6622 2.00000
57 -6.5336 2.00000
58 -6.3585 2.00000
59 -6.3018 2.00000
60 -6.0850 2.00000
61 -6.0117 2.00000
62 -5.9789 2.00000
63 -5.9367 2.00000
64 -5.7636 2.00000
65 -5.6964 2.00000
66 -5.5569 2.00000
67 -5.5264 2.00000
68 -5.4842 2.00000
69 -5.4099 2.00000
70 -5.3665 2.00000
71 -5.2718 2.00000
72 -5.2316 2.00000
73 -5.0701 2.00000
74 -5.0049 2.00000
75 -4.8888 2.00000
76 -4.8436 2.00000
77 -4.7632 2.00000
78 -4.7252 2.00000
79 -4.6872 2.00000
80 -4.6181 2.00000
81 -4.5802 2.00000
82 -4.5272 2.00000
83 -4.4762 2.00000
84 -4.4619 2.00000
85 -4.4380 2.00000
86 -4.4104 2.00000
87 -4.3660 2.00000
88 -4.3152 2.00000
89 -4.2754 2.00000
90 -4.2661 2.00000
91 -4.1778 2.00000
92 -4.1534 2.00000
93 -4.0624 2.00000
94 -4.0317 2.00000
95 -3.9906 2.00000
96 -3.9547 2.00000
97 -3.8895 2.00000
98 -3.8551 2.00000
99 -3.8366 2.00000
100 -3.7842 2.00000
101 -3.7278 2.00000
102 -3.6771 2.00000
103 -3.6180 2.00000
104 -3.5425 2.00000
105 -3.5019 2.00000
106 -3.4771 2.00000
107 -3.3717 2.00000
108 -3.3425 2.00000
109 -3.2910 2.00000
110 -3.2773 2.00000
111 -3.1781 2.00000
112 -3.0905 2.00000
113 -3.0349 2.00000
114 -2.9922 2.00000
115 -2.9481 2.00000
116 -2.8473 2.00000
117 -2.8230 2.00000
118 -2.8130 2.00000
119 -2.7839 2.00000
120 -2.5828 2.00000
121 -2.5629 2.00000
122 -2.5434 2.00000
123 -2.4828 2.00000
124 -2.4296 2.00000
125 -2.4113 2.00000
126 -2.3606 2.00000
127 -2.3102 2.00000
128 -2.2779 2.00000
129 -2.1974 2.00000
130 -2.1037 2.00000
131 -2.0789 2.00000
132 -1.9963 2.00000
133 -1.8697 2.00000
134 -1.8179 2.00000
135 -1.7461 2.00000
136 -1.6448 2.00000
137 -1.5307 2.00000
138 -1.5017 2.00000
139 -1.3130 2.00000
140 -1.2194 2.00000
141 -1.2098 2.00000
142 -1.0814 2.00000
143 -0.9989 2.00000
144 -0.9393 2.00000
145 -0.8920 2.00000
146 -0.8211 2.00000
147 -0.7505 2.00000
148 -0.6532 2.00000
149 -0.5610 2.00000
150 -0.4037 2.00000
151 -0.2142 2.00000
152 0.0987 2.00001
153 0.5872 2.04747
154 1.0443 -0.06940
155 1.4063 -0.00010
156 1.6153 -0.00000
157 1.6942 -0.00000
158 1.8272 -0.00000
159 2.1351 -0.00000
160 2.2127 -0.00000
161 2.3635 -0.00000
162 2.5763 -0.00000
163 2.7197 -0.00000
164 2.7512 -0.00000
165 2.8953 -0.00000
166 2.9896 -0.00000
167 3.1136 -0.00000
168 3.1618 -0.00000
169 3.2271 -0.00000
170 3.3308 -0.00000
171 3.3862 -0.00000
172 3.4248 -0.00000
173 3.4733 -0.00000
174 3.5510 -0.00000
175 3.6891 -0.00000
176 3.6988 -0.00000
177 3.7233 -0.00000
178 3.7743 -0.00000
179 3.9183 -0.00000
180 3.9224 -0.00000
181 3.9890 -0.00000
182 4.0907 -0.00000
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184 4.2142 -0.00000
185 4.2429 -0.00000
186 4.3297 -0.00000
187 4.4178 -0.00000
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190 4.5371 -0.00000
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192 4.6190 -0.00000
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194 4.7528 -0.00000
195 4.8002 -0.00000
196 4.8370 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9012 2.00000
2 -20.8547 2.00000
3 -20.8091 2.00000
4 -20.7494 2.00000
5 -20.7265 2.00000
6 -20.6292 2.00000
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20 -13.0426 2.00000
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24 -10.5721 2.00000
25 -10.2753 2.00000
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31 -9.3234 2.00000
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35 -9.0964 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25534.85845-30894.75549 25996.33000 44.95958 208.41262 -128.47673
Hartree 29495.24378-26133.10151 29459.66350 38.27569 64.14997 -56.53975
E(xc) -1156.68067 -1154.72558 -1154.29676 0.08684 0.71459 -0.25550
Local -59194.88253 52974.10893-59524.36409 -74.27349 -233.32659 174.23855
n-local 1434.57894 1431.09610 1425.09413 -0.86875 1.85723 -2.50469
augment -205.55706 -210.67714 -209.53164 -0.07737 -2.03008 1.93227
Kinetic 3976.06497 3846.00386 3882.41138 -7.96417 -40.66359 13.47967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9863656 -12.6903348 4.6670105 0.1383375 -0.8858393 1.8738127
in kB 9.8924574 -9.6669538 3.5551288 0.1053796 -0.6747944 1.4273903
external PRESSURE = 1.2602108 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.385E+01 0.263E+02 0.421E+02 0.583E+01 -.446E+02 -.620E+02 -.197E+01 0.183E+02 0.200E+02 0.506E-03 0.149E-02 -.222E-02
-.174E+02 0.567E+03 -.267E+02 0.217E+02 -.557E+03 0.600E+02 -.417E+01 -.103E+02 -.333E+02 -.138E-02 -.104E-01 0.813E-02
0.577E+02 0.624E+03 0.164E+02 -.726E+02 -.651E+03 0.122E+01 0.149E+02 0.265E+02 -.176E+02 -.391E-04 0.185E-02 -.458E-02
-.399E+02 0.609E+03 -.320E+02 0.718E+02 -.625E+03 0.286E+02 -.316E+02 0.157E+02 0.329E+01 -.535E-02 0.297E-02 -.781E-03
-.327E+02 0.542E+03 -.298E+02 0.666E+02 -.554E+03 0.358E+02 -.341E+02 0.116E+02 -.597E+01 -.186E-02 0.126E-02 0.563E-02
-.694E+02 0.616E+03 0.539E+02 0.104E+03 -.630E+03 -.489E+02 -.345E+02 0.139E+02 -.498E+01 -.605E-02 -.474E-02 -.144E-01
0.747E+01 0.567E+03 -.184E+02 -.223E+02 -.557E+03 0.479E+02 0.149E+02 -.101E+02 -.294E+02 -.314E-03 0.687E-02 -.296E-02
0.104E+02 0.613E+03 -.885E+02 -.121E+02 -.640E+03 0.111E+03 0.172E+01 0.274E+02 -.225E+02 -.110E-01 -.187E-02 -.126E-02
0.378E+02 -.419E+03 0.289E+02 -.367E+02 0.418E+03 -.281E+02 -.110E+01 0.104E+01 -.822E+00 0.342E-03 0.171E-03 -.622E-03
-.407E+00 -.259E+03 0.136E+02 0.550E+00 0.259E+03 -.136E+02 -.148E+00 0.133E+00 0.915E-01 -.577E-03 0.934E-03 0.123E-02
0.525E+02 -.649E+02 0.115E+02 -.578E+02 0.652E+02 -.123E+02 0.541E+01 -.260E+00 0.803E+00 -.230E-03 0.133E-03 0.269E-03
0.459E+02 -.914E+02 0.398E+02 -.501E+02 0.900E+02 -.429E+02 0.421E+01 0.140E+01 0.311E+01 -.259E-04 0.355E-04 0.104E-03
-.212E+02 -.860E+02 0.112E+02 0.234E+02 0.909E+02 -.122E+02 -.220E+01 -.493E+01 0.939E+00 -.340E-04 0.281E-03 0.250E-03
0.899E+01 -.152E+03 0.288E+01 -.889E+01 0.158E+03 -.277E+01 -.938E-01 -.543E+01 -.110E+00 -.154E-03 0.315E-04 0.176E-03
-.221E+02 -.477E+02 0.393E+02 0.243E+02 0.440E+02 -.428E+02 -.221E+01 0.368E+01 0.347E+01 0.130E-05 0.825E-04 0.748E-04
-.107E+02 -.598E+02 -.486E+02 0.117E+02 0.583E+02 0.538E+02 -.108E+01 0.150E+01 -.517E+01 -.101E-03 0.145E-03 0.463E-03
-.302E+02 -.585E+02 -.460E+02 0.353E+02 0.591E+02 0.520E+02 -.514E+01 -.530E+00 -.591E+01 -.344E-03 0.238E-03 -.210E-03
-.299E+02 -.865E+02 0.508E+02 0.344E+02 0.875E+02 -.570E+02 -.450E+01 -.992E+00 0.620E+01 0.873E-03 -.104E-03 -.126E-02
0.315E+02 -.896E+02 -.557E+02 -.355E+02 0.902E+02 0.625E+02 0.394E+01 -.582E+00 -.687E+01 -.104E-03 0.723E-04 0.166E-03
0.286E+01 -.152E+03 -.250E+02 -.462E+01 0.159E+03 0.284E+02 0.176E+01 -.697E+01 -.335E+01 0.143E-03 0.319E-03 0.208E-03
-.503E+02 -.751E+02 -.282E+02 0.563E+02 0.755E+02 0.327E+02 -.602E+01 -.426E+00 -.445E+01 -.180E-02 0.157E-03 -.129E-02
0.236E+01 -.120E+01 -.702E+02 -.262E+01 0.147E+01 0.769E+02 0.257E+00 -.265E+00 -.669E+01 0.101E-03 0.768E-05 -.437E-03
0.700E+01 0.174E+03 0.418E+02 -.801E+01 -.180E+03 -.460E+02 0.957E+00 0.691E+01 0.425E+01 0.310E-03 0.107E-02 0.190E-02
-.190E+02 0.989E+02 0.620E+02 0.228E+02 -.991E+02 -.689E+02 -.373E+01 0.274E+00 0.689E+01 0.887E-03 -.417E-03 -.202E-02
0.624E+02 0.130E+03 0.114E+01 -.702E+02 -.133E+03 -.249E+01 0.764E+01 0.293E+01 0.125E+01 -.929E-03 -.816E-03 -.264E-03
0.560E+02 0.107E+03 -.355E+02 -.624E+02 -.108E+03 0.397E+02 0.650E+01 0.177E+01 -.427E+01 0.799E-03 -.339E-03 0.151E-03
0.559E+02 0.132E+03 0.340E+02 -.625E+02 -.135E+03 -.375E+02 0.672E+01 0.297E+01 0.342E+01 0.867E-03 0.766E-04 -.504E-03
-.362E+02 0.169E+03 0.304E+02 0.394E+02 -.175E+03 -.333E+02 -.341E+01 0.662E+01 0.301E+01 -.740E-03 0.188E-03 -.267E-03
-.119E+02 0.937E+02 0.537E+02 0.141E+02 -.937E+02 -.610E+02 -.227E+01 -.495E-01 0.720E+01 0.104E-03 -.521E-03 -.115E-02
-.118E+03 -.725E+03 -.143E+03 0.121E+03 0.725E+03 0.145E+03 -.218E+01 -.630E+00 -.185E+01 -.429E-03 0.157E-02 -.241E-03
-.868E+00 -.757E+03 0.172E+03 0.466E+00 0.758E+03 -.174E+03 0.405E+00 -.123E+01 0.267E+01 -.117E-02 -.525E-03 0.534E-03
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.233E+01 -.121E+01 -.116E+01 0.999E-03 0.430E-03 0.106E-02
-.128E+03 -.728E+03 -.410E+02 0.130E+03 0.729E+03 0.423E+02 -.246E+01 -.112E+01 -.133E+01 0.252E-02 0.532E-03 0.425E-02
-----------------------------------------------------------------------------------------------
0.165E+02 -.379E+02 0.387E+02 0.284E-13 0.136E-11 0.320E-12 -.164E+02 0.380E+02 -.387E+02 -.306E-01 -.824E-03 0.710E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11516 11.78417 0.68580 0.001540 0.012672 -0.010721
0.02017 13.69853 4.77980 0.047684 -0.024786 -0.006187
1.91142 11.77324 2.16902 0.006607 -0.002659 0.018524
1.91348 13.78830 3.41893 -0.018927 -0.084949 0.069018
0.00000 6.00516 4.68704 -0.202844 -0.190803 1.034577
1.91578 6.00516 3.44091 0.060926 -0.286316 -0.699554
0.00000 7.85188 0.68394 0.067352 -0.492116 -0.770061
1.91578 7.85188 2.02538 -0.289031 0.482455 -0.083159
0.00000 9.78944 4.73287 0.154356 -0.297091 0.048532
1.91578 9.78944 3.39507 0.162585 -0.273768 0.027506
0.03883 11.72398 6.04717 0.011839 0.015949 0.006613
0.02751 13.85182 10.20552 0.000707 -0.089782 -0.033582
1.92775 11.78770 7.47828 -0.005040 0.006995 0.004563
1.88235 13.79907 8.81051 -0.039621 0.000699 -0.022570
1.91578 6.00516 8.85954 -0.631066 0.612929 0.179831
0.00000 7.85188 6.10257 0.002016 0.337218 -0.221226
1.91578 7.85188 7.44401 0.236595 0.192304 -0.218213
0.00000 9.78944 10.15150 0.431627 -0.278595 0.730298
1.91578 9.78944 8.81370 -0.022200 0.030262 -0.311968
3.73703 11.71923 0.73232 -0.009473 -0.016858 -0.009202
3.87952 13.76609 4.68405 0.019965 -0.019423 -0.049792
5.78808 11.72399 2.05691 -0.000969 -0.000099 0.023350
5.81173 13.66205 3.37025 -0.025529 -0.016000 0.007393
3.83155 6.00516 4.68704 -0.056816 0.893015 0.994106
5.74733 6.00516 3.44091 0.254515 -0.558862 -0.556866
3.83155 7.85188 0.68394 -0.019737 0.389539 -0.176581
5.74733 7.85188 2.02538 0.147980 0.331986 -0.240887
3.83155 9.78944 4.73287 -0.148065 -0.561947 0.242362
5.74733 9.78944 3.39507 -0.178231 -0.059633 0.001320
3.78860 11.78068 6.00950 -0.013110 -0.015853 0.002760
3.72177 13.74540 10.25051 0.018026 0.094633 0.089886
5.72559 11.67627 7.26838 -0.002571 -0.001742 0.018724
5.71357 13.30815 9.04117 0.008126 -0.044320 0.006646
3.83155 6.00516 10.10567 0.002035 -0.323761 0.976694
5.74733 6.00516 8.85954 1.008003 0.636294 -0.407465
5.74733 7.85188 7.44401 -0.193761 -0.147392 -0.004893
3.83155 9.78944 10.15150 -0.380520 -0.237098 0.410986
5.74733 9.78944 8.81370 -0.051260 0.357745 -0.691994
2.08589 16.85051 7.93082 0.033040 -0.012595 -0.052172
3.96005 16.84413 5.42608 0.038650 0.022467 -0.012716
1.85069 15.21795 7.84860 0.005500 -0.003226 0.004244
4.02147 15.22243 5.53731 0.003661 0.029776 0.020803
7.52317 15.01029 5.80612 -0.029824 0.008561 -0.018733
1.73651 15.15953 2.50752 -0.035418 0.070958 -0.025139
0.09246 15.29382 0.17248 0.013357 0.061465 0.007382
5.83074 15.01330 2.29013 0.010166 -0.018784 -0.021081
3.69375 15.02691 0.50980 -0.007343 -0.074239 -0.064968
5.78247 11.76594 9.82739 0.009409 0.029220 0.000940
-0.11274 4.61325 5.70751 0.045252 -0.005873 -0.069981
2.11334 4.54249 2.63505 -0.075194 -0.116609 -0.015723
1.76226 4.46894 8.22274 0.236480 -0.047640 -0.073732
3.92942 4.99978 5.99209 -0.127488 -0.118647 0.080481
5.83624 4.43107 2.79962 -0.135177 0.151384 -0.042377
3.81518 4.65083 0.31411 0.133797 -0.540826 0.045482
6.31997 4.55389 8.27621 0.011626 -0.103670 -0.078524
2.40714 17.48408 6.20883 -0.042244 0.004791 0.043732
3.96373 21.27363 5.07523 -0.005696 0.009135 0.003479
2.87856 21.32357 4.91682 0.010683 0.001569 0.002863
1.55183 17.18518 5.57633 0.002451 0.001207 0.007264
4.40333 22.26147 4.88773 -0.007074 -0.007269 0.001905
2.43523 18.58505 6.23795 0.005365 -0.008864 -0.004458
4.40193 20.54125 4.38600 -0.005327 0.010646 0.005909
4.17467 20.97316 6.10958 -0.001377 0.005215 -0.010258
0.51785 15.05445 6.53547 0.017479 -0.004199 0.020229
2.32979 15.26008 1.72245 0.029491 0.005383 -0.037126
7.25460 15.34002 1.01704 -0.020877 -0.001864 0.027244
5.60773 15.86546 2.72722 -0.004268 0.028053 0.010619
4.49929 15.05881 1.09185 0.002279 -0.004729 -0.001928
5.74506 11.81672 10.82710 0.002243 -0.001981 -0.044341
7.43583 3.79765 5.18251 -0.050817 -0.008569 0.066547
2.58875 4.53761 1.77167 0.018218 0.060608 -0.070367
0.85579 4.14681 8.07709 -0.238321 -0.017434 -0.095901
3.11024 4.80006 6.49971 0.083340 -0.049984 -0.015168
5.01314 4.09446 2.39427 0.105799 0.108200 -0.074313
4.23428 3.85267 10.76549 -0.225979 0.199529 0.126934
6.62121 4.58634 7.32812 -0.111940 -0.033141 -0.055889
3.64919 17.30402 9.16804 0.007250 0.007697 0.012194
4.02552 17.44144 3.42714 0.000594 -0.002355 0.004227
0.43005 17.77102 8.70128 -0.030350 0.012568 0.019910
5.61754 17.70697 6.24934 -0.025128 -0.016775 -0.006258
-----------------------------------------------------------------------------------
total drift: 0.046041 0.071466 0.002977
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0168359208 eV
energy without entropy= -426.0572087178 energy(sigma->0) = -426.03029352
d Force = 0.5565909E-02[ 0.452E-04, 0.111E-01] d Energy = 0.5640928E-02-0.750E-04
d Force =-0.5360679E+01[-0.533E+01,-0.539E+01] d Ewald =-0.5360549E+01-0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3213471E-02 (-0.1680083E-01)
number of electron 305.0000069 magnetization
augmentation part -2.5678815 magnetization
free energy = -0.426020050217E+03 energy without entropy= -0.426060394627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5271400E-03 (-0.5693110E-03)
number of electron 305.0000069 magnetization
augmentation part -2.5679286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
0.9349
free energy = -0.426020577357E+03 energy without entropy= -0.426060986530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6069477E-05 (-0.1417871E-04)
number of electron 305.0000069 magnetization
augmentation part -2.5681590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
1.2944 1.2944
free energy = -0.426020583427E+03 energy without entropy= -0.426060977665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1159124E-04 (-0.5334870E-05)
number of electron 305.0000069 magnetization
augmentation part -2.5678663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
2.2136 0.9261 0.9261
free energy = -0.426020595018E+03 energy without entropy= -0.426060990950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.8798688E-05 (-0.2211403E-05)
number of electron 305.0000069 magnetization
augmentation part -2.5678663 magnetization
free energy = -0.426020603817E+03 energy without entropy= -0.426061002403E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6234 2 -88.8034 3 -88.4039 4 -88.7297 5 -89.1046
6 -89.0856 7 -88.3287 8 -88.5452 9 -88.6052 10 -88.5074
11 -88.5086 12 -88.7962 13 -88.7547 14 -89.1839 15 -89.3470
16 -88.6549 17 -88.6762 18 -88.5262 19 -88.6494 20 -88.6527
21 -89.1059 22 -88.6797 23 -89.0862 24 -89.7145 25 -89.0885
26 -88.5688 27 -88.5743 28 -88.5966 29 -88.6328 30 -88.5698
31 -88.9951 32 -88.5425 33 -88.7992 34 -89.1889 35 -89.4050
36 -88.5889 37 -88.5816 38 -88.6638 39 -90.4644 40 -90.4564
41 -76.4590 42 -76.2290 43 -75.6338 44 -75.3959 45 -75.4922
46 -76.5274 47 -75.8690 48 -76.3591 49 -76.4465 50 -75.8344
51 -76.4268 52 -76.5655 53 -75.9792 54 -76.4959 55 -76.2664
56 -54.0222 57 -53.1156 58 -36.6695 59 -37.8278 60 -36.6569
61 -37.8627 62 -36.6082 63 -36.6492 64 -39.6026 65 -39.0313
66 -39.3121 67 -40.3566 68 -39.4899 69 -40.2559 70 -40.5228
71 -39.6176 72 -40.3857 73 -40.2951 74 -40.0690 75 -40.6121
76 -39.8293 77 -95.9487 78 -96.1756 79 -95.8761 80 -95.8831
E-fermi : 0.7845 XC(G=0): -5.7089 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9025 2.00000
2 -20.8575 2.00000
3 -20.8069 2.00000
4 -20.7454 2.00000
5 -20.7236 2.00000
6 -20.6326 2.00000
7 -20.4714 2.00000
8 -20.3951 2.00000
9 -20.2505 2.00000
10 -20.1896 2.00000
11 -20.1278 2.00000
12 -20.0369 2.00000
13 -19.9018 2.00000
14 -19.8349 2.00000
15 -19.6063 2.00000
16 -16.3289 2.00000
17 -16.1730 2.00000
18 -15.6423 2.00000
19 -15.5749 2.00000
20 -13.0460 2.00000
21 -12.0404 2.00000
22 -11.0545 2.00000
23 -10.6244 2.00000
24 -10.5776 2.00000
25 -10.3222 2.00000
26 -10.0839 2.00000
27 -9.9334 2.00000
28 -9.7536 2.00000
29 -9.7188 2.00000
30 -9.4461 2.00000
31 -9.3908 2.00000
32 -9.2948 2.00000
33 -9.2570 2.00000
34 -9.1056 2.00000
35 -9.0888 2.00000
36 -9.0758 2.00000
37 -8.9927 2.00000
38 -8.9356 2.00000
39 -8.8085 2.00000
40 -8.5959 2.00000
41 -8.4807 2.00000
42 -8.4226 2.00000
43 -8.3551 2.00000
44 -8.3188 2.00000
45 -8.1713 2.00000
46 -8.0318 2.00000
47 -7.7141 2.00000
48 -7.6677 2.00000
49 -7.5948 2.00000
50 -7.4349 2.00000
51 -7.2923 2.00000
52 -7.2228 2.00000
53 -7.1840 2.00000
54 -6.9788 2.00000
55 -6.7165 2.00000
56 -6.6291 2.00000
57 -6.5485 2.00000
58 -6.5010 2.00000
59 -6.4413 2.00000
60 -6.3833 2.00000
61 -6.2365 2.00000
62 -6.1317 2.00000
63 -6.0077 2.00000
64 -5.9723 2.00000
65 -5.8499 2.00000
66 -5.7923 2.00000
67 -5.7715 2.00000
68 -5.6561 2.00000
69 -5.6050 2.00000
70 -5.5258 2.00000
71 -5.4344 2.00000
72 -5.2742 2.00000
73 -5.1933 2.00000
74 -5.1418 2.00000
75 -5.1292 2.00000
76 -5.0273 2.00000
77 -4.9094 2.00000
78 -4.8031 2.00000
79 -4.7164 2.00000
80 -4.6959 2.00000
81 -4.5999 2.00000
82 -4.5415 2.00000
83 -4.4957 2.00000
84 -4.4646 2.00000
85 -4.4516 2.00000
86 -4.4334 2.00000
87 -4.3931 2.00000
88 -4.3783 2.00000
89 -4.3058 2.00000
90 -4.2030 2.00000
91 -4.1969 2.00000
92 -4.1308 2.00000
93 -4.0614 2.00000
94 -4.0058 2.00000
95 -3.9814 2.00000
96 -3.9275 2.00000
97 -3.8722 2.00000
98 -3.7637 2.00000
99 -3.7135 2.00000
100 -3.6924 2.00000
101 -3.6319 2.00000
102 -3.5582 2.00000
103 -3.5502 2.00000
104 -3.4809 2.00000
105 -3.4178 2.00000
106 -3.4033 2.00000
107 -3.3877 2.00000
108 -3.3435 2.00000
109 -3.2967 2.00000
110 -3.2247 2.00000
111 -3.2073 2.00000
112 -3.0423 2.00000
113 -2.9553 2.00000
114 -2.8880 2.00000
115 -2.8509 2.00000
116 -2.8450 2.00000
117 -2.7521 2.00000
118 -2.7199 2.00000
119 -2.6416 2.00000
120 -2.6358 2.00000
121 -2.6254 2.00000
122 -2.5934 2.00000
123 -2.5478 2.00000
124 -2.5246 2.00000
125 -2.4039 2.00000
126 -2.2717 2.00000
127 -2.2200 2.00000
128 -2.0891 2.00000
129 -1.8817 2.00000
130 -1.7582 2.00000
131 -1.6802 2.00000
132 -1.6215 2.00000
133 -1.5633 2.00000
134 -1.4300 2.00000
135 -1.3899 2.00000
136 -1.2716 2.00000
137 -1.2351 2.00000
138 -1.1908 2.00000
139 -1.0612 2.00000
140 -1.0190 2.00000
141 -0.9829 2.00000
142 -0.9298 2.00000
143 -0.8762 2.00000
144 -0.7816 2.00000
145 -0.6633 2.00000
146 -0.6126 2.00000
147 -0.5061 2.00000
148 -0.2908 2.00000
149 -0.2425 2.00000
150 -0.0238 2.00000
151 0.3297 2.00599
152 0.5529 2.06941
153 0.9360 0.04317
154 1.0220 -0.07047
155 1.2241 -0.00801
156 1.5262 -0.00000
157 1.7405 -0.00000
158 1.8285 -0.00000
159 1.8681 -0.00000
160 1.9741 -0.00000
161 2.0198 -0.00000
162 2.1047 -0.00000
163 2.1804 -0.00000
164 2.2239 -0.00000
165 2.3435 -0.00000
166 2.4175 -0.00000
167 2.5310 -0.00000
168 2.6397 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25533.67525-30894.38487 25996.64023 45.00006 208.52434 -127.42304
Hartree 29494.47864-26132.69400 29459.42048 38.28004 64.16498 -56.39655
E(xc) -1156.68541 -1154.72555 -1154.29513 0.08720 0.71350 -0.25057
Local -59193.08616 52973.41571-59524.27622 -74.32727 -233.46957 173.32808
n-local 1434.55661 1431.03460 1425.04818 -0.86445 1.87440 -2.48769
augment -205.54130 -210.67331 -209.53484 -0.07858 -2.03028 1.91290
Kinetic 3976.24722 3845.95507 3882.29197 -7.99516 -40.62566 13.15808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0053368 -12.7118492 4.6551562 0.1018289 -0.8482981 1.8412122
in kB 9.9069088 -9.6833426 3.5460988 0.0775689 -0.6461971 1.4025567
external PRESSURE = 1.2565550 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.166E+02 -.379E+02 0.386E+02 0.000E+00 0.341E-12 -.711E-13 -.165E+02 0.379E+02 -.386E+02 -.158E-01 -.829E-02 -.991E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11515 11.78386 0.68576 0.001975 0.016115 -0.010165
0.01991 13.69844 4.77973 0.054861 -0.024344 -0.006196
1.91141 11.77333 2.16906 0.007957 -0.003345 0.017724
1.91379 13.78850 3.41896 -0.026887 -0.092170 0.071181
0.00000 6.00516 4.68704 -0.203724 -0.211171 1.039476
1.91578 6.00516 3.44091 0.059506 -0.286229 -0.698051
0.00000 7.85188 0.68394 0.067573 -0.492440 -0.769857
1.91578 7.85188 2.02538 -0.289297 0.482203 -0.083034
0.00000 9.78944 4.73287 0.154769 -0.297150 0.047884
1.91578 9.78944 3.39507 0.162949 -0.273423 0.027147
0.03888 11.72395 6.04718 0.010029 0.015610 0.007825
0.02733 13.85184 10.20557 0.005053 -0.094469 -0.038008
1.92777 11.78784 7.47836 -0.005105 0.007420 0.004712
1.88254 13.79957 8.81039 -0.043055 -0.011645 -0.016578
1.91578 6.00516 8.85954 -0.627338 0.628000 0.185630
0.00000 7.85188 6.10257 0.000702 0.336041 -0.219787
1.91578 7.85188 7.44401 0.237584 0.193811 -0.216772
0.00000 9.78944 10.15150 0.431326 -0.279639 0.729602
1.91578 9.78944 8.81370 -0.022503 0.030890 -0.312828
3.73719 11.71938 0.73225 -0.010667 -0.019531 -0.006528
3.87939 13.76579 4.68404 0.024650 -0.013010 -0.048564
5.78812 11.72391 2.05680 -0.000230 -0.000560 0.024068
5.81188 13.66178 3.37032 -0.030467 -0.010611 0.003943
3.83155 6.00516 4.68704 -0.063317 0.883612 1.006890
5.74733 6.00516 3.44091 0.254290 -0.567955 -0.562618
3.83155 7.85188 0.68394 -0.020366 0.387070 -0.174491
5.74733 7.85188 2.02538 0.148126 0.333375 -0.239251
3.83155 9.78944 4.73287 -0.148094 -0.561672 0.242652
5.74733 9.78944 3.39507 -0.178549 -0.059663 0.000854
3.78856 11.78083 6.00942 -0.015411 -0.019166 0.003706
3.72198 13.74483 10.25008 0.013156 0.119349 0.105687
5.72532 11.67625 7.26826 0.001395 -0.002105 0.019122
5.71350 13.30829 9.04093 0.010851 -0.041608 0.005524
3.83155 6.00516 10.10567 0.008235 -0.342199 0.982009
5.74733 6.00516 8.85954 1.007723 0.633746 -0.409431
5.74733 7.85188 7.44401 -0.193153 -0.147744 -0.005156
3.83155 9.78944 10.15150 -0.379763 -0.236808 0.410357
5.74733 9.78944 8.81370 -0.051508 0.358164 -0.692695
2.08579 16.85030 7.93065 0.040109 -0.003041 -0.048085
3.95971 16.84422 5.42629 0.054871 0.018201 -0.022196
1.85067 15.21779 7.84863 0.005839 0.005306 -0.002584
4.02142 15.22250 5.53716 0.002296 0.026280 0.019846
7.52314 15.01015 5.80614 -0.028894 0.009634 -0.016170
1.73646 15.15917 2.50761 -0.039275 0.079502 -0.026761
0.09231 15.29360 0.17252 0.016018 0.065826 0.006832
5.83070 15.01324 2.29010 0.009810 -0.016970 -0.017036
3.69358 15.02726 0.50997 0.009800 -0.092810 -0.067873
5.78261 11.76644 9.82718 0.009994 0.018816 0.000953
-0.11277 4.61210 5.70734 0.043332 0.003641 -0.071338
2.11262 4.54233 2.63502 -0.078358 -0.113037 -0.009881
1.76251 4.46985 8.22196 0.206706 -0.070041 -0.081698
3.92788 5.00016 5.99275 -0.109110 -0.112925 0.066253
5.83479 4.43158 2.79748 -0.122363 0.165565 -0.029339
3.81698 4.64973 0.31365 0.096979 -0.475282 0.073229
6.31851 4.55336 8.27570 0.008290 -0.102053 -0.067761
2.40741 17.48412 6.20845 -0.052654 0.003563 0.059934
3.96366 21.27385 5.07526 -0.005329 0.008746 0.003667
2.87851 21.32373 4.91697 0.009340 0.001548 0.002445
1.55180 17.18514 5.57668 -0.000470 0.000056 0.002071
4.40317 22.26171 4.88782 -0.006648 -0.006869 0.001615
2.43513 18.58499 6.23802 0.006206 -0.005808 -0.005033
4.40184 20.54149 4.38600 -0.005035 0.010463 0.005761
4.17463 20.97338 6.10958 -0.000876 0.004664 -0.009230
0.51775 15.05443 6.53562 0.015355 -0.005777 0.017220
2.32961 15.25999 1.72258 0.033643 0.006192 -0.041952
7.25457 15.33992 1.01704 -0.023553 -0.001651 0.031295
5.60787 15.86567 2.72705 -0.003470 0.022477 0.009571
4.49961 15.05882 1.09212 -0.013731 -0.006087 -0.013414
5.74509 11.81622 10.82687 0.002541 0.000711 -0.043366
7.43345 3.79560 5.18433 -0.047816 0.000564 0.060815
2.58748 4.53883 1.77157 0.023294 0.056006 -0.077975
0.85493 4.15091 8.07220 -0.214900 -0.013648 -0.094819
3.11014 4.79817 6.50119 0.070835 -0.046090 -0.014563
5.01291 4.09802 2.38800 0.093362 0.104239 -0.079978
4.23165 3.84997 10.76714 -0.197490 0.158279 0.092857
6.61786 4.58485 7.32724 -0.107240 -0.030149 -0.063558
3.64923 17.30418 9.16822 0.001981 0.005372 0.007679
4.02549 17.44135 3.42711 0.000597 -0.002477 0.006463
0.43009 17.77098 8.70154 -0.028206 0.010590 0.017714
5.61757 17.70698 6.24960 -0.029063 -0.018277 -0.007593
-----------------------------------------------------------------------------------
total drift: 0.042264 0.081467 -0.002788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0206038166 eV
energy without entropy= -426.0610024028 energy(sigma->0) = -426.03407001
d Force = 0.3731090E-02[ 0.352E-02, 0.395E-02] d Energy = 0.3767896E-02-0.368E-04
d Force = 0.5023587E+00[ 0.506E+00, 0.498E+00] d Ewald = 0.5023569E+00 0.183E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003768 1 .order -0.003731 -0.003947 -0.003515
(g-gl).g = 0.453E-01 g.g = 0.406E-01 gl.gl = 0.204E-01
g(Force) = 0.406E-01 g(Stress)= 0.000E+00 ortho = 0.613E-04
gamma = 2.22299
trial = 0.09677
opt step = 0.38709 (harmonic = 0.88518) maximal distance =0.01641978
next E = -426.034887 (d E = -0.01805)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3810452E-02 (-0.1506885E+00)
number of electron 305.0000062 magnetization
augmentation part -2.5661440 magnetization
free energy = -0.426024405470E+03 energy without entropy= -0.426064727581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4795482E-02 (-0.5119037E-02)
number of electron 305.0000062 magnetization
augmentation part -2.5664001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9111
free energy = -0.426029200952E+03 energy without entropy= -0.426069704624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2661302E-04 (-0.8552893E-04)
number of electron 305.0000062 magnetization
augmentation part -2.5670491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
1.0846 1.8454
free energy = -0.426029174339E+03 energy without entropy= -0.426069633807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8748223E-04 (-0.7945864E-04)
number of electron 305.0000062 magnetization
augmentation part -2.5661001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.1412 0.9774 0.7860
free energy = -0.426029261821E+03 energy without entropy= -0.426069729944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1476283E-04 (-0.1959491E-04)
number of electron 305.0000062 magnetization
augmentation part -2.5663345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.4003 0.8774 0.9970 0.9970
free energy = -0.426029276584E+03 energy without entropy= -0.426069752658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6136514E-05 (-0.1104989E-04)
number of electron 305.0000062 magnetization
augmentation part -2.5667993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.4701 0.9797 0.9797 0.8318 0.8318
free energy = -0.426029282721E+03 energy without entropy= -0.426069785638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 7) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3793299E-05 (-0.1128401E-05)
number of electron 305.0000062 magnetization
augmentation part -2.5667993 magnetization
free energy = -0.426029286514E+03 energy without entropy= -0.426069776126E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6248 2 -88.8050 3 -88.4056 4 -88.7300 5 -89.1111
6 -89.0853 7 -88.3313 8 -88.5469 9 -88.6076 10 -88.5089
11 -88.5102 12 -88.7972 13 -88.7555 14 -89.1846 15 -89.3476
16 -88.6585 17 -88.6779 18 -88.5281 19 -88.6511 20 -88.6560
21 -89.1076 22 -88.6817 23 -89.0883 24 -89.7191 25 -89.0924
26 -88.5732 27 -88.5770 28 -88.5979 29 -88.6341 30 -88.5708
31 -88.9957 32 -88.5444 33 -88.7998 34 -89.1940 35 -89.4038
36 -88.5899 37 -88.5850 38 -88.6656 39 -90.4727 40 -90.4562
41 -76.4738 42 -76.2266 43 -75.6358 44 -75.4009 45 -75.4950
46 -76.5263 47 -75.8539 48 -76.3604 49 -76.4391 50 -75.8371
51 -76.4384 52 -76.5575 53 -75.9685 54 -76.4897 55 -76.2665
56 -54.0275 57 -53.1143 58 -36.6693 59 -37.8383 60 -36.6562
61 -37.8713 62 -36.6075 63 -36.6487 64 -39.6053 65 -39.0345
66 -39.3171 67 -40.3498 68 -39.4626 69 -40.2602 70 -40.5166
71 -39.6274 72 -40.3664 73 -40.2979 74 -40.0658 75 -40.6540
76 -39.8380 77 -95.9459 78 -96.1721 79 -95.8798 80 -95.8810
E-fermi : 0.7832 XC(G=0): -5.7065 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.7955 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25530.04869-30893.26678 25997.59468 45.13007 208.79412 -124.26888
Hartree 29492.19270-26131.55310 29458.69464 38.31321 64.20288 -55.97895
E(xc) -1156.69568 -1154.72194 -1154.28639 0.08835 0.70979 -0.23549
Local -59187.69013 52971.38626-59524.05310 -74.52299 -233.84983 170.61478
n-local 1434.53473 1430.89909 1424.95906 -0.84442 1.91838 -2.43664
augment -205.50286 -210.67221 -209.55582 -0.08181 -2.02923 1.85603
Kinetic 3976.76440 3845.77064 3881.88442 -8.08618 -40.49276 12.20548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0123451 -12.7975663 4.5979720 -0.0037603 -0.7466665 1.7563212
in kB 9.9122475 -9.7486382 3.5025383 -0.0028645 -0.5687785 1.3378903
external PRESSURE = 1.2220492 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.239E+01 -.863E+00 -.703E+02 -.265E+01 0.111E+01 0.769E+02 0.259E+00 -.235E+00 -.670E+01 0.906E-04 0.197E-03 0.505E-04
0.783E+01 0.174E+03 0.413E+02 -.891E+01 -.181E+03 -.455E+02 0.103E+01 0.694E+01 0.418E+01 0.128E-03 0.778E-03 0.137E-02
-.189E+02 0.983E+02 0.624E+02 0.227E+02 -.985E+02 -.694E+02 -.372E+01 0.230E+00 0.692E+01 0.351E-03 0.509E-04 -.910E-03
0.622E+02 0.129E+03 0.232E+01 -.699E+02 -.132E+03 -.378E+01 0.759E+01 0.279E+01 0.137E+01 -.718E-03 -.146E-03 -.893E-03
0.556E+02 0.107E+03 -.356E+02 -.621E+02 -.109E+03 0.399E+02 0.648E+01 0.186E+01 -.432E+01 0.113E-02 0.250E-03 -.173E-03
0.555E+02 0.131E+03 0.352E+02 -.621E+02 -.134E+03 -.388E+02 0.672E+01 0.289E+01 0.358E+01 0.122E-02 0.783E-03 0.775E-04
-.351E+02 0.170E+03 0.303E+02 0.383E+02 -.177E+03 -.333E+02 -.335E+01 0.684E+01 0.301E+01 -.345E-03 0.106E-02 0.129E-03
-.114E+02 0.941E+02 0.541E+02 0.135E+02 -.941E+02 -.615E+02 -.222E+01 -.212E-01 0.725E+01 -.339E-03 -.370E-03 -.102E-02
-.118E+03 -.725E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.220E+01 -.642E+00 -.187E+01 0.764E-03 0.123E-02 0.911E-04
-.948E+00 -.757E+03 0.172E+03 0.546E+00 0.758E+03 -.174E+03 0.405E+00 -.123E+01 0.268E+01 -.700E-03 -.955E-03 0.117E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.233E+01 -.122E+01 -.117E+01 -.169E-03 0.326E-03 0.539E-03
-.127E+03 -.728E+03 -.409E+02 0.130E+03 0.729E+03 0.422E+02 -.248E+01 -.113E+01 -.134E+01 0.976E-03 -.147E-03 0.252E-02
-----------------------------------------------------------------------------------------------
0.168E+02 -.377E+02 0.384E+02 0.284E-13 0.682E-12 -.142E-13 -.168E+02 0.378E+02 -.384E+02 -.241E-01 -.859E-03 -.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11513 11.78293 0.68562 0.002429 0.023984 -0.007273
0.01914 13.69818 4.77953 0.078869 -0.025056 -0.005621
1.91138 11.77358 2.16915 0.012089 -0.005065 0.014831
1.91472 13.78908 3.41903 -0.047378 -0.123247 0.087426
0.00000 6.00516 4.68704 -0.207179 -0.270564 1.052472
1.91578 6.00516 3.44091 0.055163 -0.286853 -0.694132
0.00000 7.85188 0.68394 0.068029 -0.493013 -0.769491
1.91578 7.85188 2.02538 -0.290098 0.481843 -0.083035
0.00000 9.78944 4.73287 0.155904 -0.297065 0.045741
1.91578 9.78944 3.39507 0.163954 -0.272009 0.025910
0.03901 11.72388 6.04720 0.004596 0.015001 0.011267
0.02677 13.85191 10.20571 0.017882 -0.107656 -0.051460
1.92783 11.78828 7.47861 -0.005535 0.008897 0.004683
1.88309 13.80107 8.81001 -0.058389 -0.054329 0.004653
1.91578 6.00516 8.85954 -0.615685 0.671281 0.202275
0.00000 7.85188 6.10257 -0.003276 0.332723 -0.216265
1.91578 7.85188 7.44401 0.240204 0.198928 -0.213129
0.00000 9.78944 10.15150 0.430252 -0.282344 0.727094
1.91578 9.78944 8.81370 -0.023527 0.033168 -0.315620
3.73766 11.71985 0.73202 -0.019930 -0.027617 0.000416
3.87901 13.76490 4.68404 0.038805 0.009692 -0.044314
5.78825 11.72369 2.05646 0.001747 -0.001341 0.025816
5.81232 13.66099 3.37052 -0.045469 0.005943 -0.006969
3.83155 6.00516 4.68704 -0.082594 0.857462 1.042768
5.74733 6.00516 3.44091 0.252893 -0.592748 -0.579493
3.83155 7.85188 0.68394 -0.022241 0.380081 -0.168949
5.74733 7.85188 2.02538 0.148375 0.337590 -0.234261
3.83155 9.78944 4.73287 -0.148248 -0.560557 0.243348
5.74733 9.78944 3.39507 -0.179526 -0.059444 -0.000723
3.78845 11.78128 6.00918 -0.022484 -0.028896 0.006246
3.72262 13.74311 10.24881 0.003391 0.191488 0.155712
5.72452 11.67620 7.26790 0.012193 -0.001960 0.019818
5.71331 13.30874 9.04020 0.019638 -0.031638 0.001074
3.83155 6.00516 10.10567 0.026633 -0.396197 0.996661
5.74733 6.00516 8.85954 1.006826 0.625400 -0.416021
5.74733 7.85188 7.44401 -0.191195 -0.148069 -0.006506
3.83155 9.78944 10.15150 -0.377543 -0.235503 0.408470
5.74733 9.78944 8.81370 -0.052223 0.359976 -0.695061
2.08547 16.84967 7.93015 0.060755 0.022287 -0.037038
3.95866 16.84451 5.42694 0.100184 0.004987 -0.046383
1.85061 15.21730 7.84873 0.007465 0.032208 -0.021249
4.02127 15.22270 5.53670 -0.001741 0.017065 0.018504
7.52306 15.00972 5.80619 -0.026352 0.013766 -0.008370
1.73628 15.15809 2.50790 -0.047021 0.105306 -0.036161
0.09185 15.29291 0.17264 0.022191 0.079783 0.007690
5.83058 15.01304 2.28998 0.009034 -0.010995 -0.004367
3.69304 15.02831 0.51046 0.049480 -0.144245 -0.081839
5.78303 11.76794 9.82654 0.012218 -0.011522 0.001393
-0.11285 4.60868 5.70684 0.039177 0.037009 -0.065948
2.11045 4.54186 2.63492 -0.086722 -0.099604 0.001568
1.76326 4.47259 8.21960 0.108501 -0.135943 -0.111483
3.92329 5.00131 5.99473 -0.047235 -0.097490 0.025168
5.83045 4.43311 2.79108 -0.074151 0.207081 0.011251
3.82237 4.64646 0.31230 -0.005955 -0.287408 0.159363
6.31414 4.55175 8.27417 -0.002515 -0.095373 -0.042580
2.40822 17.48427 6.20732 -0.084825 0.000596 0.106927
3.96347 21.27450 5.07537 -0.004215 0.007779 0.003958
2.87838 21.32421 4.91744 0.005549 0.001954 0.000960
1.55171 17.18502 5.57774 -0.008996 -0.002749 -0.013113
4.40269 22.26245 4.88809 -0.005476 -0.005412 0.000525
2.43484 18.58481 6.23824 0.008410 0.003024 -0.006652
4.40158 20.54223 4.38601 -0.004388 0.010375 0.005128
4.17454 20.97405 6.10958 0.000554 0.003493 -0.006626
0.51743 15.05436 6.53607 0.008505 -0.010098 0.007591
2.32907 15.25970 1.72297 0.043606 0.008489 -0.053595
7.25448 15.33959 1.01706 -0.030252 -0.000595 0.040796
5.60828 15.86628 2.72654 -0.000859 0.004646 0.005192
4.50054 15.05888 1.09293 -0.054505 -0.009595 -0.043351
5.74521 11.81473 10.82618 0.003365 0.009195 -0.040300
7.42633 3.78942 5.18977 -0.039627 0.021803 0.038990
2.58367 4.54250 1.77126 0.036581 0.042315 -0.097790
0.85237 4.16323 8.05753 -0.130512 0.001365 -0.088236
3.10985 4.79251 6.50563 0.028068 -0.035794 -0.009998
5.01224 4.10867 2.36917 0.052105 0.091789 -0.101364
4.22376 3.84185 10.77208 -0.114391 0.032045 -0.009151
6.60782 4.58037 7.32463 -0.094895 -0.021628 -0.082546
3.64938 17.30466 9.16877 -0.014162 -0.001974 -0.006258
4.02542 17.44107 3.42702 0.000721 -0.001729 0.012680
0.43023 17.77087 8.70231 -0.022532 0.005216 0.010648
5.61766 17.70699 6.25036 -0.042499 -0.023705 -0.012297
-----------------------------------------------------------------------------------
total drift: 0.036244 0.077248 0.000222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0292865138 eV
energy without entropy= -426.0697761263 energy(sigma->0) = -426.04278305
d Force = 0.8668988E-02[ 0.679E-02, 0.105E-01] d Energy = 0.8682697E-02-0.137E-04
d Force = 0.1554071E+01[ 0.159E+01, 0.152E+01] d Ewald = 0.1554038E+01 0.333E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1298773E-01 (-0.5999919E+00)
number of electron 305.0000062 magnetization
augmentation part -2.5631767 magnetization
free energy = -0.426016294991E+03 energy without entropy= -0.426056618853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1895213E-01 (-0.2019695E-01)
number of electron 305.0000062 magnetization
augmentation part -2.5640899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
free energy = -0.426035247117E+03 energy without entropy= -0.426075906339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1280845E-03 (-0.3291674E-03)
number of electron 305.0000062 magnetization
augmentation part -2.5651479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
1.0785 1.8728
free energy = -0.426035119032E+03 energy without entropy= -0.426075714771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3362406E-03 (-0.2983330E-03)
number of electron 305.0000062 magnetization
augmentation part -2.5636920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.1495 0.9722 0.8172
free energy = -0.426035455273E+03 energy without entropy= -0.426076071484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6093218E-04 (-0.7640053E-04)
number of electron 305.0000062 magnetization
augmentation part -2.5642083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.4087 0.8706 1.0218 1.0218
free energy = -0.426035516205E+03 energy without entropy= -0.426076147203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2526397E-04 (-0.4073441E-04)
number of electron 305.0000062 magnetization
augmentation part -2.5649380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.4703 0.9892 0.9892 0.8326 0.8326
free energy = -0.426035541469E+03 energy without entropy= -0.426076224370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 7) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.9418975E-05 (-0.4032937E-05)
number of electron 305.0000062 magnetization
augmentation part -2.5649380 magnetization
free energy = -0.426035550888E+03 energy without entropy= -0.426076208178E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6279 2 -88.8086 3 -88.4093 4 -88.7308 5 -89.1245
6 -89.0847 7 -88.3367 8 -88.5504 9 -88.6126 10 -88.5121
11 -88.5135 12 -88.7994 13 -88.7572 14 -89.1865 15 -89.3488
16 -88.6659 17 -88.6816 18 -88.5321 19 -88.6548 20 -88.6627
21 -89.1111 22 -88.6860 23 -89.0927 24 -89.7283 25 -89.1004
26 -88.5823 27 -88.5827 28 -88.6009 29 -88.6370 30 -88.5730
31 -88.9971 32 -88.5482 33 -88.8011 34 -89.2045 35 -89.4012
36 -88.5920 37 -88.5921 38 -88.6694 39 -90.4895 40 -90.4559
41 -76.5001 42 -76.2229 43 -75.6404 44 -75.4100 45 -75.5006
46 -76.5233 47 -75.8250 48 -76.3639 49 -76.4271 50 -75.8398
51 -76.4569 52 -76.5449 53 -75.9494 54 -76.4808 55 -76.2643
56 -54.0380 57 -53.1118 58 -36.6692 59 -37.8592 60 -36.6551
61 -37.8886 62 -36.6063 63 -36.6481 64 -39.6108 65 -39.0409
66 -39.3274 67 -40.3362 68 -39.4087 69 -40.2687 70 -40.5026
71 -39.6464 72 -40.3190 73 -40.3025 74 -40.0501 75 -40.7344
76 -39.8536 77 -95.9404 78 -96.1652 79 -95.8873 80 -95.8767
E-fermi : 0.7806 XC(G=0): -5.7044 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9127 2.00000
2 -20.8514 2.00000
3 -20.7877 2.00000
4 -20.7519 2.00000
5 -20.7013 2.00000
6 -20.6197 2.00000
7 -20.5167 2.00000
8 -20.3869 2.00000
9 -20.2414 2.00000
10 -20.1639 2.00000
11 -20.0654 2.00000
12 -20.0546 2.00000
13 -19.9102 2.00000
14 -19.8481 2.00000
15 -19.6181 2.00000
16 -16.3177 2.00000
17 -16.1659 2.00000
18 -15.6319 2.00000
19 -15.5719 2.00000
20 -13.0770 2.00000
21 -12.0395 2.00000
22 -11.0629 2.00000
23 -10.6371 2.00000
24 -10.5883 2.00000
25 -10.3392 2.00000
26 -10.0950 2.00000
27 -9.9498 2.00000
28 -9.7638 2.00000
29 -9.7287 2.00000
30 -9.4551 2.00000
31 -9.4083 2.00000
32 -9.3112 2.00000
33 -9.2586 2.00000
34 -9.1033 2.00000
35 -9.0923 2.00000
36 -9.0760 2.00000
37 -8.9990 2.00000
38 -8.9546 2.00000
39 -8.8151 2.00000
40 -8.5944 2.00000
41 -8.4848 2.00000
42 -8.4238 2.00000
43 -8.3541 2.00000
44 -8.3225 2.00000
45 -8.1817 2.00000
46 -8.0384 2.00000
47 -7.7070 2.00000
48 -7.6647 2.00000
49 -7.5971 2.00000
50 -7.4339 2.00000
51 -7.2951 2.00000
52 -7.2305 2.00000
53 -7.1874 2.00000
54 -6.9789 2.00000
55 -6.7197 2.00000
56 -6.6246 2.00000
57 -6.5494 2.00000
58 -6.5052 2.00000
59 -6.4409 2.00000
60 -6.3885 2.00000
61 -6.2433 2.00000
62 -6.1365 2.00000
63 -6.0124 2.00000
64 -5.9659 2.00000
65 -5.8532 2.00000
66 -5.7972 2.00000
67 -5.7776 2.00000
68 -5.6597 2.00000
69 -5.6041 2.00000
70 -5.5216 2.00000
71 -5.4476 2.00000
72 -5.2806 2.00000
73 -5.1925 2.00000
74 -5.1433 2.00000
75 -5.1233 2.00000
76 -5.0345 2.00000
77 -4.9076 2.00000
78 -4.7988 2.00000
79 -4.7048 2.00000
80 -4.6926 2.00000
81 -4.5934 2.00000
82 -4.5435 2.00000
83 -4.4931 2.00000
84 -4.4624 2.00000
85 -4.4518 2.00000
86 -4.4318 2.00000
87 -4.3789 2.00000
88 -4.3733 2.00000
89 -4.3023 2.00000
90 -4.2024 2.00000
91 -4.1916 2.00000
92 -4.1329 2.00000
93 -4.0594 2.00000
94 -4.0070 2.00000
95 -3.9781 2.00000
96 -3.9374 2.00000
97 -3.8707 2.00000
98 -3.7569 2.00000
99 -3.6996 2.00000
100 -3.6881 2.00000
101 -3.6323 2.00000
102 -3.5503 2.00000
103 -3.5486 2.00000
104 -3.4775 2.00000
105 -3.4137 2.00000
106 -3.4073 2.00000
107 -3.3847 2.00000
108 -3.3379 2.00000
109 -3.3024 2.00000
110 -3.2306 2.00000
111 -3.2086 2.00000
112 -3.0474 2.00000
113 -2.9521 2.00000
114 -2.8836 2.00000
115 -2.8597 2.00000
116 -2.8500 2.00000
117 -2.7586 2.00000
118 -2.7276 2.00000
119 -2.6464 2.00000
120 -2.6383 2.00000
121 -2.6307 2.00000
122 -2.5970 2.00000
123 -2.5535 2.00000
124 -2.5183 2.00000
125 -2.4078 2.00000
126 -2.2807 2.00000
127 -2.2251 2.00000
128 -2.0979 2.00000
129 -1.8873 2.00000
130 -1.7600 2.00000
131 -1.6870 2.00000
132 -1.6294 2.00000
133 -1.5660 2.00000
134 -1.4370 2.00000
135 -1.3955 2.00000
136 -1.2785 2.00000
137 -1.2389 2.00000
138 -1.1934 2.00000
139 -1.0680 2.00000
140 -1.0233 2.00000
141 -0.9903 2.00000
142 -0.9408 2.00000
143 -0.8835 2.00000
144 -0.7895 2.00000
145 -0.6698 2.00000
146 -0.6175 2.00000
147 -0.5120 2.00000
148 -0.2959 2.00000
149 -0.2501 2.00000
150 -0.0284 2.00000
151 0.3248 2.00588
152 0.5474 2.06975
153 0.9327 0.04136
154 1.0203 -0.07070
155 1.2162 -0.00862
156 1.5202 -0.00000
157 1.7390 -0.00000
158 1.8197 -0.00000
159 1.8654 -0.00000
160 1.9671 -0.00000
161 2.0138 -0.00000
162 2.0980 -0.00000
163 2.1756 -0.00000
164 2.2176 -0.00000
165 2.3379 -0.00000
166 2.4127 -0.00000
167 2.5270 -0.00000
168 2.6368 -0.00000
169 2.7243 -0.00000
170 2.7843 -0.00000
171 2.8360 -0.00000
172 2.9432 -0.00000
173 3.0514 -0.00000
174 3.2005 -0.00000
175 3.2722 -0.00000
176 3.3373 -0.00000
177 3.4516 -0.00000
178 3.5172 -0.00000
179 3.5824 -0.00000
180 3.6744 -0.00000
181 3.7276 -0.00000
182 3.7594 -0.00000
183 3.7763 -0.00000
184 3.8267 -0.00000
185 3.9058 -0.00000
186 3.9948 -0.00000
187 4.0332 -0.00000
188 4.1125 -0.00000
189 4.1454 -0.00000
190 4.1884 -0.00000
191 4.2330 -0.00000
192 4.2560 -0.00000
193 4.3729 -0.00000
194 4.4505 -0.00000
195 4.4992 -0.00000
196 4.5830 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9121 2.00000
2 -20.8234 2.00000
3 -20.7826 2.00000
4 -20.7588 2.00000
5 -20.7396 2.00000
6 -20.6041 2.00000
7 -20.5156 2.00000
8 -20.3842 2.00000
9 -20.2441 2.00000
10 -20.1626 2.00000
11 -20.0877 2.00000
12 -20.0560 2.00000
13 -19.9088 2.00000
14 -19.8254 2.00000
15 -19.6217 2.00000
16 -16.2968 2.00000
17 -16.1776 2.00000
18 -15.6775 2.00000
19 -15.5386 2.00000
20 -13.0775 2.00000
21 -12.0393 2.00000
22 -10.6391 2.00000
23 -10.6232 2.00000
24 -10.4926 2.00000
25 -10.2549 2.00000
26 -10.2035 2.00000
27 -10.0885 2.00000
28 -9.9248 2.00000
29 -9.7444 2.00000
30 -9.6613 2.00000
31 -9.4948 2.00000
32 -9.4179 2.00000
33 -9.3362 2.00000
34 -9.2473 2.00000
35 -9.1962 2.00000
36 -9.1457 2.00000
37 -9.0336 2.00000
38 -8.9394 2.00000
39 -8.8964 2.00000
40 -8.7776 2.00000
41 -8.6205 2.00000
42 -8.5358 2.00000
43 -8.3940 2.00000
44 -8.2830 2.00000
45 -8.0529 2.00000
46 -7.9926 2.00000
47 -7.8454 2.00000
48 -7.5782 2.00000
49 -7.4426 2.00000
50 -7.3892 2.00000
51 -7.3558 2.00000
52 -7.2459 2.00000
53 -7.0371 2.00000
54 -6.9679 2.00000
55 -6.7508 2.00000
56 -6.6641 2.00000
57 -6.5195 2.00000
58 -6.3673 2.00000
59 -6.3109 2.00000
60 -6.0944 2.00000
61 -6.0099 2.00000
62 -5.9733 2.00000
63 -5.9378 2.00000
64 -5.7649 2.00000
65 -5.7077 2.00000
66 -5.5514 2.00000
67 -5.5352 2.00000
68 -5.4914 2.00000
69 -5.3958 2.00000
70 -5.3711 2.00000
71 -5.2646 2.00000
72 -5.2297 2.00000
73 -5.0809 2.00000
74 -5.0093 2.00000
75 -4.8886 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
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Hartree 29487.54069-26129.28307 29457.25161 38.39630 64.25383 -55.14004
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.9500015 -12.9619906 4.4805713 -0.2159056 -0.5753376 1.5898904
in kB 9.8647568 -9.8738896 3.4131074 -0.1644676 -0.4382676 1.2111105
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.243E+01 -.355E+00 -.703E+02 -.269E+01 0.570E+00 0.770E+02 0.263E+00 -.189E+00 -.671E+01 0.174E-03 0.374E-03 0.163E-03
0.907E+01 0.174E+03 0.405E+02 -.102E+02 -.181E+03 -.446E+02 0.115E+01 0.698E+01 0.407E+01 0.258E-03 0.172E-02 0.261E-02
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0.618E+02 0.127E+03 0.401E+01 -.692E+02 -.129E+03 -.562E+01 0.748E+01 0.258E+01 0.155E+01 -.135E-02 -.812E-04 -.184E-02
0.549E+02 0.109E+03 -.358E+02 -.614E+02 -.111E+03 0.402E+02 0.645E+01 0.198E+01 -.439E+01 0.236E-02 0.619E-03 -.525E-03
0.546E+02 0.129E+03 0.367E+02 -.613E+02 -.132E+03 -.407E+02 0.669E+01 0.275E+01 0.381E+01 0.254E-02 0.161E-02 0.404E-03
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-.107E+02 0.947E+02 0.548E+02 0.127E+02 -.948E+02 -.622E+02 -.215E+01 0.213E-01 0.731E+01 -.597E-03 -.582E-03 -.220E-02
-.118E+03 -.725E+03 -.143E+03 0.120E+03 0.725E+03 0.145E+03 -.223E+01 -.659E+00 -.191E+01 0.143E-02 0.212E-02 -.805E-05
-.107E+01 -.757E+03 0.172E+03 0.665E+00 0.758E+03 -.174E+03 0.404E+00 -.123E+01 0.269E+01 -.128E-02 -.160E-02 0.243E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.235E+01 -.124E+01 -.119E+01 -.316E-03 0.495E-03 0.679E-03
-.127E+03 -.728E+03 -.408E+02 0.130E+03 0.729E+03 0.421E+02 -.251E+01 -.114E+01 -.134E+01 0.182E-02 -.219E-03 0.451E-02
-----------------------------------------------------------------------------------------------
0.173E+02 -.374E+02 0.380E+02 0.284E-13 0.205E-11 0.995E-13 -.172E+02 0.375E+02 -.379E+02 -.459E-01 0.514E-02 -.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11508 11.78107 0.68534 0.006092 0.042556 -0.005699
0.01761 13.69767 4.77913 0.122321 -0.025456 0.000237
1.91132 11.77409 2.16935 0.020172 -0.008775 0.009276
1.91659 13.79024 3.41919 -0.088038 -0.183679 0.119139
0.00000 6.00516 4.68704 -0.214429 -0.387069 1.077543
1.91578 6.00516 3.44091 0.046490 -0.288574 -0.686136
0.00000 7.85188 0.68394 0.068910 -0.494543 -0.768730
1.91578 7.85188 2.02538 -0.291897 0.480957 -0.082812
0.00000 9.78944 4.73287 0.158080 -0.297072 0.041543
1.91578 9.78944 3.39507 0.165892 -0.269415 0.023539
0.03928 11.72374 6.04725 -0.005142 0.012638 0.017687
0.02565 13.85204 10.20599 0.042765 -0.134161 -0.077194
1.92795 11.78916 7.47910 -0.006487 0.011624 0.004795
1.88421 13.80408 8.80925 -0.087722 -0.133865 0.047827
1.91578 6.00516 8.85954 -0.592649 0.757806 0.237009
0.00000 7.85188 6.10257 -0.011308 0.325966 -0.208930
1.91578 7.85188 7.44401 0.245429 0.208731 -0.205634
0.00000 9.78944 10.15150 0.428034 -0.288022 0.722176
1.91578 9.78944 8.81370 -0.025689 0.037462 -0.321041
3.73862 11.72079 0.73156 -0.036953 -0.047565 0.013481
3.87825 13.76312 4.68403 0.068725 0.053757 -0.035492
5.78850 11.72325 2.05579 0.005058 -0.002122 0.027816
5.81320 13.65942 3.37092 -0.075055 0.036067 -0.029200
3.83155 6.00516 4.68704 -0.120931 0.803748 1.115748
5.74733 6.00516 3.44091 0.249540 -0.645003 -0.615088
3.83155 7.85188 0.68394 -0.025976 0.365950 -0.157569
5.74733 7.85188 2.02538 0.148817 0.345902 -0.224280
3.83155 9.78944 4.73287 -0.148665 -0.558520 0.244827
5.74733 9.78944 3.39507 -0.181602 -0.059245 -0.003761
3.78822 11.78219 6.00870 -0.036041 -0.047764 0.010379
3.72390 13.73968 10.24625 -0.018458 0.332872 0.255565
5.72290 11.67609 7.26719 0.031976 -0.000718 0.021015
5.71292 13.30964 9.03875 0.035177 -0.008044 -0.010724
3.83155 6.00516 10.10567 0.062376 -0.503567 1.025192
5.74733 6.00516 8.85954 1.005138 0.607068 -0.429808
5.74733 7.85188 7.44401 -0.187565 -0.149035 -0.008897
3.83155 9.78944 10.15150 -0.373204 -0.233095 0.404713
5.74733 9.78944 8.81370 -0.053745 0.363282 -0.699727
2.08484 16.84841 7.92915 0.100033 0.076369 -0.013647
3.95658 16.84509 5.42822 0.197657 -0.021545 -0.102086
1.85048 15.21631 7.84892 0.010586 0.087620 -0.059063
4.02097 15.22311 5.53577 -0.009811 -0.001323 0.015935
7.52290 15.00887 5.80628 -0.021765 0.021971 0.006693
1.73594 15.15594 2.50849 -0.063509 0.158258 -0.055410
0.09094 15.29153 0.17288 0.035384 0.107519 0.009107
5.83033 15.01263 2.28976 0.007301 0.001136 0.021081
3.69198 15.03042 0.51144 0.129998 -0.245240 -0.106531
5.78386 11.77094 9.82526 0.016608 -0.073401 0.002878
-0.11302 4.60182 5.70584 0.029095 0.090759 -0.062675
2.10612 4.54091 2.63472 -0.101760 -0.073384 0.023631
1.76477 4.47808 8.21488 -0.115533 -0.274456 -0.181981
3.91410 5.00361 5.99869 0.067974 -0.066787 -0.055466
5.82176 4.43616 2.77826 -0.013241 0.277770 0.078903
3.83315 4.63990 0.30959 -0.192140 0.082993 0.321410
6.30540 4.54854 8.27110 -0.019877 -0.081301 0.006504
2.40983 17.48455 6.20506 -0.150858 -0.004904 0.203321
3.96309 21.27579 5.07558 -0.001982 0.007936 0.004290
2.87811 21.32517 4.91839 -0.002268 0.002397 -0.001867
1.55154 17.18480 5.57985 -0.026025 -0.008665 -0.043381
4.40173 22.26392 4.88862 -0.003307 -0.002686 -0.001488
2.43425 18.58445 6.23868 0.012708 0.020383 -0.009635
4.40104 20.54370 4.38603 -0.003113 0.009841 0.003943
4.17435 20.97538 6.10958 0.003306 0.000906 -0.001315
0.51681 15.05423 6.53696 -0.005062 -0.018904 -0.011293
2.32798 15.25913 1.72376 0.063608 0.013049 -0.077159
7.25432 15.33894 1.01710 -0.043811 0.001320 0.060134
5.60909 15.86750 2.72553 0.004229 -0.031040 -0.003430
4.50242 15.05900 1.09454 -0.136501 -0.016342 -0.102919
5.74545 11.81175 10.82480 0.004837 0.025789 -0.034482
7.41209 3.77706 5.20065 -0.021328 0.075646 0.003653
2.57605 4.54985 1.77065 0.062484 0.015273 -0.135884
0.84725 4.18786 8.02819 0.065232 0.034368 -0.062843
3.10927 4.78118 6.51449 -0.047779 -0.015223 -0.005047
5.01089 4.12998 2.33152 0.002386 0.082593 -0.129929
4.20798 3.82561 10.78196 0.031344 -0.216877 -0.201356
6.58775 4.57140 7.31940 -0.071814 -0.005702 -0.115126
3.64966 17.30561 9.16987 -0.045580 -0.016501 -0.035009
4.02528 17.44051 3.42684 0.001021 -0.000787 0.023978
0.43050 17.77064 8.70384 -0.010559 -0.005766 -0.003503
5.61783 17.70702 6.25190 -0.067604 -0.034138 -0.021723
-----------------------------------------------------------------------------------
total drift: 0.032822 0.089502 -0.002390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0355508878 eV
energy without entropy= -426.0762081781 energy(sigma->0) = -426.04910332
d Force = 0.6304358E-02[-0.975E-03, 0.136E-01] d Energy = 0.6264374E-02 0.400E-04
d Force = 0.3320655E+01[ 0.346E+01, 0.318E+01] d Ewald = 0.3320536E+01 0.119E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5874481E-02 (-0.6733396E-01)
number of electron 305.0000060 magnetization
augmentation part -2.5652707 magnetization
free energy = -0.426041415950E+03 energy without entropy= -0.426082078883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2006041E-02 (-0.2111175E-02)
number of electron 305.0000060 magnetization
augmentation part -2.5667273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
0.9521
free energy = -0.426043421991E+03 energy without entropy= -0.426084160068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8544488E-05 (-0.3585401E-04)
number of electron 305.0000060 magnetization
augmentation part -2.5662973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
1.0412 1.8824
free energy = -0.426043430535E+03 energy without entropy= -0.426084158735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5544781E-04 (-0.2730222E-04)
number of electron 305.0000060 magnetization
augmentation part -2.5657348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.1546 0.9459 0.9459
free energy = -0.426043485983E+03 energy without entropy= -0.426084254182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1240984E-04 (-0.7653054E-05)
number of electron 305.0000060 magnetization
augmentation part -2.5660045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
2.4368 0.8807 1.0190 1.0190
free energy = -0.426043498393E+03 energy without entropy= -0.426084262596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 6) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.8799343E-05 (-0.2990648E-05)
number of electron 305.0000060 magnetization
augmentation part -2.5660045 magnetization
free energy = -0.426043507192E+03 energy without entropy= -0.426084283855E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6303 2 -88.8112 3 -88.4119 4 -88.7339 5 -89.1273
6 -89.0834 7 -88.3392 8 -88.5520 9 -88.6148 10 -88.5140
11 -88.5156 12 -88.8003 13 -88.7591 14 -89.1878 15 -89.3512
16 -88.6684 17 -88.6840 18 -88.5344 19 -88.6568 20 -88.6644
21 -89.1141 22 -88.6877 23 -89.0955 24 -89.7305 25 -89.1004
26 -88.5856 27 -88.5842 28 -88.6030 29 -88.6385 30 -88.5752
31 -88.9985 32 -88.5502 33 -88.8024 34 -89.2094 35 -89.4016
36 -88.5939 37 -88.5949 38 -88.6715 39 -90.4865 40 -90.4570
41 -76.4975 42 -76.2240 43 -75.6409 44 -75.4049 45 -75.4943
46 -76.5244 47 -75.8376 48 -76.3663 49 -76.4260 50 -75.8360
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.043 26.572 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.572 37.083 0.000 -0.001 -0.003 0.000 -0.001 -0.006
0.000 0.000 4.270 0.000 -0.000 7.962 0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25519.62760-30890.66953 26000.18656 46.64077 209.53264 -115.86300
Hartree 29485.80706-26128.24822 29456.08424 38.62398 64.17385 -54.95487
E(xc) -1156.67908 -1154.66570 -1154.21687 0.09150 0.69487 -0.19449
Local -59172.41054 52965.94218-59522.75878 -76.26352 -234.87416 163.53125
n-local 1434.54024 1430.57960 1424.88988 -0.74144 2.11419 -2.33312
augment -205.41015 -210.67419 -209.62932 -0.09953 -2.02545 1.70967
Kinetic 3978.06697 3845.14998 3880.44631 -8.43396 -40.11079 9.73867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9025888 -13.2253997 4.3625089 -0.1822213 -0.4948640 1.6341168
in kB 9.8286399 -10.0745434 3.3231726 -0.1388084 -0.3769662 1.2448002
external PRESSURE = 1.0257564 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11511 11.78076 0.68521 0.007705 0.044615 -0.002014
0.01797 13.69732 4.77900 0.109375 -0.017122 0.009203
1.91145 11.77420 2.16948 0.018459 -0.013629 0.005703
1.91658 13.78932 3.42009 -0.088763 -0.148741 0.094032
0.00000 6.00516 4.68704 -0.215555 -0.412655 1.078893
1.91578 6.00516 3.44091 0.041586 -0.295262 -0.686462
0.00000 7.85188 0.68394 0.069161 -0.494240 -0.768282
1.91578 7.85188 2.02538 -0.292191 0.480288 -0.083330
0.00000 9.78944 4.73287 0.158986 -0.296418 0.041311
1.91578 9.78944 3.39507 0.166293 -0.269073 0.023308
0.03934 11.72378 6.04740 -0.006832 0.010154 0.018354
0.02558 13.85112 10.20553 0.042405 -0.096035 -0.058440
1.92794 11.78953 7.47930 -0.005973 0.009429 0.003984
1.88395 13.80412 8.80934 -0.077447 -0.125088 0.046342
1.91578 6.00516 8.85954 -0.592495 0.734405 0.228000
0.00000 7.85188 6.10257 -0.013579 0.323599 -0.206815
1.91578 7.85188 7.44401 0.247471 0.211317 -0.204082
0.00000 9.78944 10.15150 0.427860 -0.289800 0.721073
1.91578 9.78944 8.81370 -0.026052 0.038954 -0.322604
3.73867 11.72077 0.73150 -0.035108 -0.044330 0.013738
3.87849 13.76292 4.68377 0.066992 0.060269 -0.025801
5.78862 11.72309 2.05576 0.004147 -0.003246 0.027268
5.81296 13.65915 3.37084 -0.065848 0.037571 -0.030758
3.83155 6.00516 4.68704 -0.132867 0.785209 1.139852
5.74733 6.00516 3.44091 0.247863 -0.627559 -0.614475
3.83155 7.85188 0.68394 -0.027615 0.363075 -0.155231
5.74733 7.85188 2.02538 0.149212 0.349485 -0.220757
3.83155 9.78944 4.73287 -0.148944 -0.558671 0.245170
5.74733 9.78944 3.39507 -0.181805 -0.058530 -0.004475
3.78789 11.78215 6.00862 -0.035584 -0.047462 0.009931
3.72419 13.74092 10.24723 -0.020595 0.286896 0.211055
5.72260 11.67605 7.26710 0.034043 -0.001036 0.018650
5.71304 13.30988 9.03820 0.027923 -0.004735 -0.005127
3.83155 6.00516 10.10567 0.069959 -0.541987 1.041444
5.74733 6.00516 8.85954 1.008463 0.587878 -0.436637
5.74733 7.85188 7.44401 -0.186970 -0.148763 -0.009860
3.83155 9.78944 10.15150 -0.372729 -0.232846 0.402917
5.74733 9.78944 8.81370 -0.053740 0.364210 -0.700455
2.08534 16.84854 7.92873 0.082557 0.076840 0.004906
3.95730 16.84513 5.42792 0.164606 -0.017246 -0.089320
1.85051 15.21661 7.84856 0.010217 0.074929 -0.053782
4.02081 15.22324 5.53558 -0.007815 -0.011541 0.012027
7.52269 15.00874 5.80636 -0.018976 0.015236 0.002072
1.73538 15.15635 2.50828 -0.046742 0.123777 -0.042852
0.09089 15.29184 0.17302 0.026690 0.078026 0.003672
5.83029 15.01251 2.28984 0.005264 0.000704 0.019355
3.69256 15.02937 0.51101 0.113733 -0.205010 -0.084259
5.78426 11.77141 9.82485 0.014187 -0.082387 -0.005971
-0.11287 4.60020 5.70506 0.022399 0.095144 -0.055575
2.10396 4.54007 2.63483 -0.076607 -0.056814 -0.020961
1.76444 4.47794 8.21202 -0.099070 -0.237732 -0.168844
3.91155 5.00389 5.99960 0.071793 -0.063638 -0.061870
5.81879 4.43915 2.77459 -0.044596 0.243573 0.055247
3.83534 4.63833 0.31099 -0.168641 0.047040 0.286283
6.30237 4.54690 8.27014 -0.022538 -0.064648 -0.003753
2.40929 17.48461 6.20576 -0.123479 -0.006807 0.174788
3.96295 21.27627 5.07568 -0.002283 0.005883 0.003975
2.87801 21.32550 4.91869 -0.004479 0.002795 -0.002571
1.55129 17.18466 5.58024 -0.025926 -0.008135 -0.042887
4.40139 22.26439 4.88878 -0.001864 0.000184 -0.002411
2.43414 18.58448 6.23876 0.011357 0.021823 -0.008747
4.40084 20.54426 4.38606 -0.002409 0.009559 0.002966
4.17431 20.97582 6.10957 0.004054 0.000437 0.000879
0.51657 15.05405 6.53718 -0.005943 -0.018163 -0.013137
2.32807 15.25904 1.72347 0.050160 0.009771 -0.060512
7.25395 15.33874 1.01754 -0.034714 -0.001654 0.045171
5.60939 15.86768 2.72517 0.004605 -0.032251 -0.001925
4.50206 15.05892 1.09434 -0.117882 -0.014500 -0.089524
5.74556 11.81094 10.82410 0.003804 0.029961 -0.024582
7.40723 3.77352 5.20428 -0.014373 0.094366 -0.007199
2.57398 4.55239 1.76947 0.041638 0.004754 -0.093275
0.84602 4.19624 8.01804 0.050518 0.017574 -0.069565
3.10874 4.77733 6.51739 -0.041756 -0.001791 -0.022015
5.01046 4.13762 2.31816 0.038046 0.101875 -0.111216
4.20299 3.81870 10.78379 -0.000914 -0.139116 -0.185971
6.58060 4.56839 7.31685 -0.070900 -0.001061 -0.095330
3.64943 17.30581 9.16998 -0.040728 -0.015992 -0.033124
4.02524 17.44032 3.42696 0.001799 0.002113 0.019186
0.43052 17.77053 8.70432 -0.005039 -0.008836 -0.006824
5.61741 17.70679 6.25225 -0.056965 -0.029172 -0.017148
-----------------------------------------------------------------------------------
total drift: 0.026792 0.077504 0.008761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0435071924 eV
energy without entropy= -426.0842838554 energy(sigma->0) = -426.05709941
d Force = 0.7914868E-02[ 0.724E-02, 0.859E-02] d Energy = 0.7956305E-02-0.414E-04
d Force = 0.1911358E+01[ 0.193E+01, 0.190E+01] d Ewald = 0.1911381E+01-0.234E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007956 1 .order -0.007915 -0.008587 -0.007243
(g-gl).g = 0.528E-01 g.g = 0.603E-01 gl.gl = 0.406E-01
g(Force) = 0.603E-01 g(Stress)= 0.000E+00 ortho =-0.168E-02
gamma = 1.29870
trial = 0.14775
opt step = 0.59102 (harmonic = 0.94438) maximal distance =0.03353823
next E = -426.055843 (d E = -0.02029)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2765238E-02 (-0.6018115E+00)
number of electron 305.0000038 magnetization
augmentation part -2.5674137 magnetization
free energy = -0.426040733155E+03 energy without entropy= -0.426081504576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1756609E-01 (-0.1860209E-01)
number of electron 305.0000038 magnetization
augmentation part -2.5723398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
0.9530
free energy = -0.426058299241E+03 energy without entropy= -0.426099296118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1122420E-04 (-0.3114975E-03)
number of electron 305.0000038 magnetization
augmentation part -2.5710708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
1.0364 1.9103
free energy = -0.426058310465E+03 energy without entropy= -0.426099288432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3865047E-03 (-0.2435410E-03)
number of electron 305.0000038 magnetization
augmentation part -2.5698237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
2.1621 0.9511 0.9511
free energy = -0.426058696970E+03 energy without entropy= -0.426099799384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6253654E-04 (-0.6882674E-04)
number of electron 305.0000038 magnetization
augmentation part -2.5706664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.4340 0.8762 1.0197 1.0197
free energy = -0.426058759506E+03 energy without entropy= -0.426099845466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3600262E-04 (-0.2631321E-04)
number of electron 305.0000038 magnetization
augmentation part -2.5709421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
2.4771 1.0008 1.0008 0.8443 0.8443
free energy = -0.426058795509E+03 energy without entropy= -0.426099916873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 7) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1239339E-04 (-0.2104592E-05)
number of electron 305.0000038 magnetization
augmentation part -2.5708486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.5251 1.0358 1.0358 1.2527 1.2527 0.7425
free energy = -0.426058807902E+03 energy without entropy= -0.426099904998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 8) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2373545E-04 (-0.2040134E-05)
number of electron 305.0000038 magnetization
augmentation part -2.5708836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.6869 1.7190 0.9418 0.9418 1.2568 0.9115 0.7661
free energy = -0.426058831638E+03 energy without entropy= -0.426099931334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 9) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1486492E-04 (-0.5925509E-06)
number of electron 305.0000038 magnetization
augmentation part -2.5708887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.6393 1.8914 0.9295 0.9295 1.0945 1.0945 0.9477 0.7135
free energy = -0.426058846502E+03 energy without entropy= -0.426099940652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 10) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5937905E-05 (-0.1799680E-06)
number of electron 305.0000038 magnetization
augmentation part -2.5708887 magnetization
free energy = -0.426058852440E+03 energy without entropy= -0.426099950425E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6368 2 -88.8186 3 -88.4194 4 -88.7428 5 -89.1367
6 -89.0807 7 -88.3466 8 -88.5572 9 -88.6214 10 -88.5194
11 -88.5215 12 -88.8027 13 -88.7647 14 -89.1912 15 -89.3584
16 -88.6764 17 -88.6914 18 -88.5409 19 -88.6629 20 -88.6693
21 -89.1221 22 -88.6923 23 -89.1035 24 -89.7392 25 -89.1019
26 -88.5960 27 -88.5893 28 -88.6072 29 -88.6426 30 -88.5808
31 -89.0024 32 -88.5559 33 -88.8056 34 -89.2248 35 -89.4031
36 -88.5995 37 -88.6036 38 -88.6777 39 -90.4772 40 -90.4591
41 -76.4927 42 -76.2251 43 -75.6410 44 -75.3927 45 -75.4771
46 -76.5295 47 -75.8707 48 -76.3717 49 -76.4212 50 -75.8254
51 -76.4489 52 -76.5278 53 -75.9443 54 -76.4768 55 -76.2482
56 -54.0329 57 -53.1089 58 -36.6690 59 -37.8539 60 -36.6562
61 -37.8845 62 -36.6062 63 -36.6484 64 -39.6054 65 -39.0180
66 -39.2895 67 -40.3436 68 -39.4729 69 -40.2905 70 -40.4941
71 -39.5811 72 -40.2997 73 -40.2652 74 -39.9766 75 -40.6469
76 -39.8321 77 -95.9429 78 -96.1763 79 -95.8666 80 -95.8903
E-fermi : 0.7751 XC(G=0): -5.7028 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9255 2.00000
2 -20.8282 2.00000
3 -20.7975 2.00000
4 -20.6903 2.00000
5 -20.6642 2.00000
6 -20.5968 2.00000
7 -20.5083 2.00000
8 -20.3590 2.00000
9 -20.2424 2.00000
10 -20.1447 2.00000
11 -20.1212 2.00000
12 -20.0193 2.00000
13 -19.9048 2.00000
14 -19.8093 2.00000
15 -19.5902 2.00000
16 -16.3288 2.00000
17 -16.1627 2.00000
18 -15.6483 2.00000
19 -15.5605 2.00000
20 -13.0704 2.00000
21 -12.0402 2.00000
22 -11.0709 2.00000
23 -10.6471 2.00000
24 -10.5954 2.00000
25 -10.3406 2.00000
26 -10.0963 2.00000
27 -9.9503 2.00000
28 -9.7722 2.00000
29 -9.7351 2.00000
30 -9.4622 2.00000
31 -9.4170 2.00000
32 -9.3167 2.00000
33 -9.2507 2.00000
34 -9.0991 2.00000
35 -9.0791 2.00000
36 -9.0744 2.00000
37 -8.9826 2.00000
38 -8.9471 2.00000
39 -8.8240 2.00000
40 -8.5914 2.00000
41 -8.4969 2.00000
42 -8.4206 2.00000
43 -8.3596 2.00000
44 -8.3249 2.00000
45 -8.1806 2.00000
46 -8.0411 2.00000
47 -7.6962 2.00000
48 -7.6715 2.00000
49 -7.5999 2.00000
50 -7.4366 2.00000
51 -7.2988 2.00000
52 -7.2373 2.00000
53 -7.1873 2.00000
54 -6.9809 2.00000
55 -6.7186 2.00000
56 -6.6222 2.00000
57 -6.5477 2.00000
58 -6.5083 2.00000
59 -6.4433 2.00000
60 -6.3952 2.00000
61 -6.2449 2.00000
62 -6.1388 2.00000
63 -6.0140 2.00000
64 -5.9615 2.00000
65 -5.8570 2.00000
66 -5.7913 2.00000
67 -5.7798 2.00000
68 -5.6592 2.00000
69 -5.5999 2.00000
70 -5.5237 2.00000
71 -5.4559 2.00000
72 -5.2851 2.00000
73 -5.1960 2.00000
74 -5.1486 2.00000
75 -5.1228 2.00000
76 -5.0335 2.00000
77 -4.9103 2.00000
78 -4.7903 2.00000
79 -4.6964 2.00000
80 -4.6831 2.00000
81 -4.5902 2.00000
82 -4.5441 2.00000
83 -4.4926 2.00000
84 -4.4612 2.00000
85 -4.4522 2.00000
86 -4.4318 2.00000
87 -4.3770 2.00000
88 -4.3614 2.00000
89 -4.3012 2.00000
90 -4.2004 2.00000
91 -4.1897 2.00000
92 -4.1355 2.00000
93 -4.0548 2.00000
94 -4.0045 2.00000
95 -3.9694 2.00000
96 -3.9373 2.00000
97 -3.8727 2.00000
98 -3.7478 2.00000
99 -3.6929 2.00000
100 -3.6806 2.00000
101 -3.6248 2.00000
102 -3.5549 2.00000
103 -3.5459 2.00000
104 -3.4828 2.00000
105 -3.4126 2.00000
106 -3.4006 2.00000
107 -3.3851 2.00000
108 -3.3465 2.00000
109 -3.3002 2.00000
110 -3.2304 2.00000
111 -3.2080 2.00000
112 -3.0485 2.00000
113 -2.9648 2.00000
114 -2.8898 2.00000
115 -2.8627 2.00000
116 -2.8499 2.00000
117 -2.7555 2.00000
118 -2.7260 2.00000
119 -2.6504 2.00000
120 -2.6387 2.00000
121 -2.6319 2.00000
122 -2.6025 2.00000
123 -2.5550 2.00000
124 -2.5259 2.00000
125 -2.4120 2.00000
126 -2.2850 2.00000
127 -2.2335 2.00000
128 -2.1074 2.00000
129 -1.8948 2.00000
130 -1.7660 2.00000
131 -1.6943 2.00000
132 -1.6373 2.00000
133 -1.5702 2.00000
134 -1.4456 2.00000
135 -1.4032 2.00000
136 -1.2867 2.00000
137 -1.2477 2.00000
138 -1.1987 2.00000
139 -1.0761 2.00000
140 -1.0303 2.00000
141 -1.0014 2.00000
142 -0.9493 2.00000
143 -0.8914 2.00000
144 -0.7958 2.00000
145 -0.6778 2.00000
146 -0.6256 2.00000
147 -0.5192 2.00000
148 -0.3020 2.00000
149 -0.2608 2.00000
150 -0.0388 2.00000
151 0.3182 2.00575
152 0.5398 2.07014
153 0.9291 0.03585
154 1.0120 -0.07040
155 1.2043 -0.00970
156 1.5113 -0.00000
157 1.7349 -0.00000
158 1.8111 -0.00000
159 1.8602 -0.00000
160 1.9597 -0.00000
161 2.0069 -0.00000
162 2.0881 -0.00000
163 2.1656 -0.00000
164 2.2078 -0.00000
165 2.3300 -0.00000
166 2.4051 -0.00000
167 2.5241 -0.00000
168 2.6300 -0.00000
169 2.7139 -0.00000
170 2.7779 -0.00000
171 2.8274 -0.00000
172 2.9337 -0.00000
173 3.0458 -0.00000
174 3.1955 -0.00000
175 3.2631 -0.00000
176 3.3282 -0.00000
177 3.4438 -0.00000
178 3.5087 -0.00000
179 3.5739 -0.00000
180 3.6658 -0.00000
181 3.7210 -0.00000
182 3.7498 -0.00000
183 3.7754 -0.00000
184 3.8160 -0.00000
185 3.8992 -0.00000
186 3.9901 -0.00000
187 4.0263 -0.00000
188 4.1042 -0.00000
189 4.1409 -0.00000
190 4.1847 -0.00000
191 4.2251 -0.00000
192 4.2503 -0.00000
193 4.3703 -0.00000
194 4.4398 -0.00000
195 4.4876 -0.00000
196 4.5782 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9250 2.00000
2 -20.8028 2.00000
3 -20.7925 2.00000
4 -20.7120 2.00000
5 -20.6882 2.00000
6 -20.5782 2.00000
7 -20.5072 2.00000
8 -20.3560 2.00000
9 -20.2451 2.00000
10 -20.1438 2.00000
11 -20.1373 2.00000
12 -20.0204 2.00000
13 -19.9035 2.00000
14 -19.7933 2.00000
15 -19.5931 2.00000
16 -16.3109 2.00000
17 -16.1710 2.00000
18 -15.6869 2.00000
19 -15.5345 2.00000
20 -13.0708 2.00000
21 -12.0400 2.00000
22 -10.6458 2.00000
23 -10.6331 2.00000
24 -10.5026 2.00000
25 -10.2590 2.00000
26 -10.2089 2.00000
27 -10.0899 2.00000
28 -9.9279 2.00000
29 -9.7473 2.00000
30 -9.6661 2.00000
31 -9.4983 2.00000
32 -9.4242 2.00000
33 -9.3299 2.00000
34 -9.2453 2.00000
35 -9.1954 2.00000
36 -9.1447 2.00000
37 -9.0307 2.00000
38 -8.9202 2.00000
39 -8.9051 2.00000
40 -8.7731 2.00000
41 -8.6213 2.00000
42 -8.5303 2.00000
43 -8.3977 2.00000
44 -8.2837 2.00000
45 -8.0656 2.00000
46 -7.9981 2.00000
47 -7.8402 2.00000
48 -7.5784 2.00000
49 -7.4415 2.00000
50 -7.3891 2.00000
51 -7.3512 2.00000
52 -7.2476 2.00000
53 -7.0462 2.00000
54 -6.9714 2.00000
55 -6.7517 2.00000
56 -6.6653 2.00000
57 -6.5132 2.00000
58 -6.3666 2.00000
59 -6.3164 2.00000
60 -6.0929 2.00000
61 -6.0127 2.00000
62 -5.9707 2.00000
63 -5.9328 2.00000
64 -5.7633 2.00000
65 -5.7105 2.00000
66 -5.5548 2.00000
67 -5.5400 2.00000
68 -5.4968 2.00000
69 -5.3904 2.00000
70 -5.3730 2.00000
71 -5.2591 2.00000
72 -5.2267 2.00000
73 -5.0827 2.00000
74 -5.0070 2.00000
75 -4.8814 2.00000
76 -4.8453 2.00000
77 -4.7673 2.00000
78 -4.6991 2.00000
79 -4.6875 2.00000
80 -4.6032 2.00000
81 -4.5820 2.00000
82 -4.5274 2.00000
83 -4.4727 2.00000
84 -4.4591 2.00000
85 -4.4351 2.00000
86 -4.4101 2.00000
87 -4.3443 2.00000
88 -4.2997 2.00000
89 -4.2740 2.00000
90 -4.2662 2.00000
91 -4.1711 2.00000
92 -4.1542 2.00000
93 -4.0577 2.00000
94 -4.0321 2.00000
95 -3.9982 2.00000
96 -3.9624 2.00000
97 -3.8927 2.00000
98 -3.8556 2.00000
99 -3.8065 2.00000
100 -3.7990 2.00000
101 -3.7257 2.00000
102 -3.6742 2.00000
103 -3.6200 2.00000
104 -3.5472 2.00000
105 -3.4910 2.00000
106 -3.4750 2.00000
107 -3.3690 2.00000
108 -3.3474 2.00000
109 -3.2935 2.00000
110 -3.2789 2.00000
111 -3.1868 2.00000
112 -3.0979 2.00000
113 -3.0358 2.00000
114 -2.9955 2.00000
115 -2.9528 2.00000
116 -2.8504 2.00000
117 -2.8237 2.00000
118 -2.8193 2.00000
119 -2.7798 2.00000
120 -2.5890 2.00000
121 -2.5711 2.00000
122 -2.5487 2.00000
123 -2.4956 2.00000
124 -2.4372 2.00000
125 -2.4163 2.00000
126 -2.3699 2.00000
127 -2.3223 2.00000
128 -2.2894 2.00000
129 -2.2102 2.00000
130 -2.1135 2.00000
131 -2.0879 2.00000
132 -2.0039 2.00000
133 -1.8856 2.00000
134 -1.8246 2.00000
135 -1.7546 2.00000
136 -1.6545 2.00000
137 -1.5446 2.00000
138 -1.5190 2.00000
139 -1.3285 2.00000
140 -1.2414 2.00000
141 -1.2292 2.00000
142 -1.0946 2.00000
143 -1.0146 2.00000
144 -0.9547 2.00000
145 -0.9056 2.00000
146 -0.8330 2.00000
147 -0.7668 2.00000
148 -0.6737 2.00000
149 -0.5751 2.00000
150 -0.4094 2.00000
151 -0.2293 2.00000
152 0.0830 2.00001
153 0.5740 2.05130
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25510.93808-30889.70255 26001.98466 50.22124 210.77954 -109.50139
Hartree 29480.20298-26124.84350 29452.21504 39.33640 63.91541 -54.39069
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Total 12.6791623 -14.0560323 3.9702464 -0.1052283 -0.2424955 1.7519821
in kB 9.6584431 -10.7072838 3.0243638 -0.0801584 -0.1847227 1.3345849
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.237E+01 -.124E+01 -.122E+01 0.115E-03 -.372E-03 -.163E-02
-.128E+03 -.728E+03 -.410E+02 0.130E+03 0.729E+03 0.424E+02 -.246E+01 -.112E+01 -.134E+01 0.446E-03 0.698E-03 -.161E-02
-----------------------------------------------------------------------------------------------
0.178E+02 -.376E+02 0.384E+02 0.568E-13 -.455E-12 0.192E-12 -.178E+02 0.376E+02 -.384E+02 0.541E-02 0.201E-01 -.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11519 11.77984 0.68481 0.011558 0.049885 0.007648
0.01906 13.69626 4.77861 0.076589 0.007810 0.035910
1.91182 11.77452 2.16987 0.013535 -0.028686 -0.004574
1.91655 13.78654 3.42278 -0.085524 -0.022134 -0.008312
0.00000 6.00516 4.68704 -0.219835 -0.488883 1.083199
1.91578 6.00516 3.44091 0.028429 -0.316323 -0.686384
0.00000 7.85188 0.68394 0.069562 -0.493826 -0.766219
1.91578 7.85188 2.02538 -0.293208 0.477732 -0.084037
0.00000 9.78944 4.73287 0.161418 -0.295165 0.041046
1.91578 9.78944 3.39507 0.166529 -0.269222 0.023053
0.03950 11.72391 6.04782 -0.012182 0.002191 0.020884
0.02539 13.84838 10.20416 0.041362 0.015266 0.003522
1.92792 11.79065 7.47989 -0.007433 -0.001997 0.003682
1.88318 13.80424 8.80961 -0.040194 -0.095575 0.041507
1.91578 6.00516 8.85954 -0.591937 0.664087 0.201978
0.00000 7.85188 6.10257 -0.020640 0.315755 -0.200257
1.91578 7.85188 7.44401 0.253318 0.218467 -0.199065
0.00000 9.78944 10.15150 0.426964 -0.295528 0.718213
1.91578 9.78944 8.81370 -0.027476 0.042838 -0.326863
3.73882 11.72068 0.73134 -0.029780 -0.034808 0.015289
3.87920 13.76231 4.68300 0.061582 0.079708 0.003731
5.78898 11.72260 2.05569 -0.002158 -0.007082 0.018627
5.81222 13.65836 3.37061 -0.041682 0.044787 -0.033500
3.83155 6.00516 4.68704 -0.168655 0.731915 1.210729
5.74733 6.00516 3.44091 0.240636 -0.575231 -0.611645
3.83155 7.85188 0.68394 -0.032598 0.353662 -0.147660
5.74733 7.85188 2.02538 0.149937 0.359534 -0.208984
3.83155 9.78944 4.73287 -0.149995 -0.559889 0.246086
5.74733 9.78944 3.39507 -0.181912 -0.057774 -0.006090
3.78689 11.78202 6.00836 -0.031517 -0.047413 0.011574
3.72505 13.74464 10.25016 -0.026408 0.140239 0.075343
5.72168 11.67593 7.26684 0.040126 -0.002471 0.012246
5.71340 13.31059 9.03653 0.005909 0.007289 0.009445
3.83155 6.00516 10.10567 0.091726 -0.652020 1.087183
5.74733 6.00516 8.85954 1.017679 0.528353 -0.457214
5.74733 7.85188 7.44401 -0.185448 -0.148107 -0.012426
3.83155 9.78944 10.15150 -0.371438 -0.232468 0.398023
5.74733 9.78944 8.81370 -0.053908 0.366764 -0.702263
2.08685 16.84892 7.92744 0.032305 0.074855 0.060999
3.95946 16.84524 5.42701 0.067311 -0.004257 -0.052430
1.85062 15.21751 7.84749 0.008919 0.037682 -0.037432
4.02030 15.22361 5.53500 -0.001974 -0.043633 0.000053
7.52206 15.00836 5.80660 -0.010449 -0.006356 -0.010379
1.73368 15.15760 2.50768 0.004388 0.023049 -0.010333
0.09075 15.29278 0.17345 -0.000363 -0.009662 -0.010116
5.83020 15.01214 2.29007 -0.001190 0.000159 0.015909
3.69429 15.02621 0.50971 0.059673 -0.082238 -0.018106
5.78544 11.77282 9.82364 0.007106 -0.111073 -0.031058
-0.11242 4.59535 5.70273 0.003257 0.102619 -0.035670
2.09748 4.53757 2.63514 0.000623 -0.002355 -0.158411
1.76347 4.47751 8.20345 -0.089933 -0.139479 -0.138125
3.90389 5.00474 6.00235 0.086571 -0.053840 -0.081266
5.80990 4.44812 2.76357 -0.150998 0.135965 -0.029161
3.84192 4.63361 0.31518 -0.099659 -0.073907 0.182346
6.29327 4.54197 8.26724 -0.030315 -0.010315 -0.040202
2.40766 17.48479 6.20786 -0.044471 -0.013493 0.086052
3.96252 21.27772 5.07598 -0.003616 0.000660 0.004003
2.87769 21.32650 4.91958 -0.011335 0.003398 -0.004180
1.55057 17.18425 5.58140 -0.026229 -0.007223 -0.040512
4.40037 22.26580 4.88928 0.002385 0.008410 -0.004718
2.43383 18.58456 6.23898 0.006876 0.025499 -0.005077
4.40025 20.54593 4.38616 -0.000549 0.008280 0.000619
4.17419 20.97716 6.10955 0.006100 -0.001506 0.007865
0.51584 15.05351 6.53782 -0.009150 -0.016292 -0.018548
2.32835 15.25875 1.72261 0.008110 -0.000660 -0.008565
7.25284 15.33812 1.01886 -0.007058 -0.010931 -0.000281
5.61030 15.86823 2.72409 0.005601 -0.037318 0.002572
4.50100 15.05868 1.09374 -0.059213 -0.009181 -0.046676
5.74590 11.80854 10.82199 0.000297 0.041821 0.005032
7.39266 3.76289 5.21515 0.008166 0.155107 -0.035851
2.56776 4.56000 1.76596 -0.021804 -0.029214 0.037402
0.84233 4.22139 7.98761 0.042635 -0.021780 -0.082964
3.10714 4.76577 6.52607 -0.025553 0.038391 -0.070614
5.00917 4.16051 2.27805 0.160781 0.164637 -0.039127
4.18801 3.79796 10.78929 -0.094259 0.105963 -0.135500
6.55916 4.55938 7.30921 -0.070241 0.012569 -0.028369
3.64874 17.30641 9.17032 -0.026357 -0.015307 -0.026137
4.02513 17.43975 3.42729 0.004196 0.010538 0.006640
0.43056 17.77018 8.70576 0.012468 -0.016073 -0.016169
5.61614 17.70608 6.25331 -0.025978 -0.015187 -0.006943
-----------------------------------------------------------------------------------
total drift: 0.027619 0.082615 0.001694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0588524403 eV
energy without entropy= -426.0999504250 energy(sigma->0) = -426.07255177
d Force = 0.1531451E-01[ 0.890E-02, 0.217E-01] d Energy = 0.1534525E-01-0.307E-04
d Force = 0.5923671E+01[ 0.607E+01, 0.578E+01] d Ewald = 0.5924440E+01-0.769E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8054661E-01 (-0.2376279E+01)
number of electron 305.0000049 magnetization
augmentation part -2.5738686 magnetization
free energy = -0.425978299891E+03 energy without entropy= -0.426019461013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6859655E-01 (-0.7289663E-01)
number of electron 305.0000048 magnetization
augmentation part -2.5858705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
0.9498
free energy = -0.426046896439E+03 energy without entropy= -0.426088403487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1862236E-03 (-0.1332923E-02)
number of electron 305.0000048 magnetization
augmentation part -2.5823380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
1.0377 1.8457
free energy = -0.426046710215E+03 energy without entropy= -0.426088247736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1319821E-02 (-0.9208087E-03)
number of electron 305.0000048 magnetization
augmentation part -2.5815477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
2.1566 0.9564 0.9564
free energy = -0.426048030036E+03 energy without entropy= -0.426089815457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2714601E-03 (-0.2705108E-03)
number of electron 305.0000048 magnetization
augmentation part -2.5831274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
2.4460 0.8843 1.0219 1.0219
free energy = -0.426048301496E+03 energy without entropy= -0.426090061395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1219821E-03 (-0.9948439E-04)
number of electron 305.0000049 magnetization
augmentation part -2.5830316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.4699 0.8832 0.8832 1.0003 1.0003
free energy = -0.426048423478E+03 energy without entropy= -0.426090240267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3644676E-04 (-0.9132217E-05)
number of electron 305.0000049 magnetization
augmentation part -2.5828854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.5193 1.0385 1.0385 1.2667 1.2667 0.7324
free energy = -0.426048459925E+03 energy without entropy= -0.426090236871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 8) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.7177120E-04 (-0.7697909E-05)
number of electron 305.0000048 magnetization
augmentation part -2.5829902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.6905 1.7038 0.9401 0.9401 1.2630 0.9226 0.7503
free energy = -0.426048531696E+03 energy without entropy= -0.426090310959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 9) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4192431E-04 (-0.1787160E-05)
number of electron 305.0000048 magnetization
augmentation part -2.5829870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.6340 1.9154 0.9283 0.9283 1.0782 1.0782 0.9419 0.7186
free energy = -0.426048573621E+03 energy without entropy= -0.426090347860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 10) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1695235E-04 (-0.7747250E-06)
number of electron 305.0000049 magnetization
augmentation part -2.5829756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.6817 2.0304 0.9977 0.9977 1.0848 1.0848 0.8961 0.8961 0.7325
free energy = -0.426048590573E+03 energy without entropy= -0.426090371337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 11) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1758513E-04 (-0.6255376E-06)
number of electron 305.0000048 magnetization
augmentation part -2.5829540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.6942 2.1046 1.4467 1.4467 0.9202 0.9202 0.9119 0.9119 0.8546 0.6484
free energy = -0.426048608158E+03 energy without entropy= -0.426090389262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 12) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1559596E-04 (-0.3445530E-06)
number of electron 305.0000048 magnetization
augmentation part -2.5829562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
2.7936 2.1916 2.1916 0.9816 0.9816 0.9029 0.9029 1.0919 0.9776 0.9776
0.7026
free energy = -0.426048623754E+03 energy without entropy= -0.426090405388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 13) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1066435E-04 (-0.1464503E-06)
number of electron 305.0000048 magnetization
augmentation part -2.5829696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
3.0987 2.5419 1.8094 1.2166 1.2166 0.9446 0.9446 1.1724 0.9823 0.9823
0.8022 0.6889
free energy = -0.426048634419E+03 energy without entropy= -0.426090415780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 14) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5038772E-05 (-0.2706108E-06)
number of electron 305.0000048 magnetization
augmentation part -2.5829696 magnetization
free energy = -0.426048639457E+03 energy without entropy= -0.426090419080E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25492.80885-30887.89537 26005.63599 57.33401 212.23718 -97.26520
Hartree 29468.81381-26118.21668 29444.41599 40.86048 63.33320 -53.23086
E(xc) -1156.37671 -1154.26685 -1153.79175 0.09572 0.63274 -0.09821
Local -59132.64622 52952.69186-59513.46858 -88.12407 -237.96722 148.69511
n-local 1435.12038 1430.36970 1425.98684 -0.15966 3.16707 -2.38611
augment -205.29984 -210.73844 -209.93859 -0.19060 -2.02267 1.42260
Kinetic 3980.26218 3842.87673 3874.89307 -9.83187 -39.20587 4.73862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.0429483 -15.8185629 3.0934627 -0.0159739 0.1744186 1.8759534
in kB 9.1738025 -12.0499041 2.3564675 -0.0121682 0.1328646 1.4290210
external PRESSURE = -0.1732114 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11536 11.77798 0.68402 0.020006 0.059902 0.029838
0.02125 13.69415 4.77783 -0.000278 0.049999 0.090720
1.91257 11.77516 2.17065 0.004650 -0.057753 -0.024620
1.91649 13.78099 3.42818 -0.083512 0.214455 -0.204783
0.00000 6.00516 4.68704 -0.231268 -0.635916 1.090200
1.91578 6.00516 3.44091 0.001583 -0.361627 -0.687431
0.00000 7.85188 0.68394 0.070329 -0.492903 -0.762377
1.91578 7.85188 2.02538 -0.295464 0.472992 -0.085804
0.00000 9.78944 4.73287 0.166197 -0.292228 0.040482
1.91578 9.78944 3.39507 0.167369 -0.269170 0.022514
0.03981 11.72417 6.04868 -0.024033 -0.012764 0.026198
0.02499 13.84290 10.20141 0.040229 0.234243 0.128681
1.92788 11.79289 7.48108 -0.009942 -0.021013 0.000602
1.88164 13.80449 8.81016 0.033939 -0.036429 0.031514
1.91578 6.00516 8.85954 -0.591426 0.523408 0.150871
0.00000 7.85188 6.10257 -0.034414 0.300332 -0.187523
1.91578 7.85188 7.44401 0.265170 0.232314 -0.189772
0.00000 9.78944 10.15150 0.425224 -0.306960 0.712084
1.91578 9.78944 8.81370 -0.030244 0.050656 -0.335182
3.73913 11.72052 0.73101 -0.018440 -0.017518 0.017824
3.88062 13.76108 4.68146 0.051996 0.117852 0.062752
5.78970 11.72163 2.05554 -0.012182 -0.007444 0.006357
5.81076 13.65678 3.37015 0.009814 0.063692 -0.040472
3.83155 6.00516 4.68704 -0.237600 0.623552 1.351847
5.74733 6.00516 3.44091 0.227628 -0.475230 -0.608844
3.83155 7.85188 0.68394 -0.042017 0.335384 -0.132549
5.74733 7.85188 2.02538 0.151456 0.380414 -0.185224
3.83155 9.78944 4.73287 -0.152003 -0.562007 0.247939
5.74733 9.78944 3.39507 -0.182336 -0.055747 -0.009614
3.78489 11.78178 6.00786 -0.017791 -0.045860 0.012818
3.72679 13.75208 10.25602 -0.030770 -0.158892 -0.208191
5.71985 11.67569 7.26632 0.050100 -0.005599 -0.000422
5.71413 13.31202 9.03319 -0.035657 0.027691 0.042701
3.83155 6.00516 10.10567 0.131871 -0.851011 1.166652
5.74733 6.00516 8.85954 1.035189 0.404638 -0.501133
5.74733 7.85188 7.44401 -0.183033 -0.146322 -0.017388
3.83155 9.78944 10.15150 -0.368863 -0.231405 0.387971
5.74733 9.78944 8.81370 -0.054149 0.371560 -0.706311
2.08987 16.84968 7.92488 -0.074820 0.072567 0.175135
3.96378 16.84547 5.42519 -0.126855 0.018638 0.017289
1.85082 15.21931 7.84534 0.006293 -0.038102 -0.004608
4.01929 15.22437 5.53384 0.010456 -0.107423 -0.024219
7.52080 15.00760 5.80707 0.006845 -0.049278 -0.035433
1.73029 15.16009 2.50646 0.105229 -0.168661 0.050056
0.09045 15.29465 0.17432 -0.053036 -0.178202 -0.035686
5.83002 15.01139 2.29052 -0.014765 0.000056 0.008999
3.69774 15.01990 0.50710 -0.042109 0.178312 0.129938
5.78780 11.77564 9.82122 -0.007395 -0.167471 -0.079529
-0.11152 4.58564 5.69807 -0.042810 0.069284 -0.023658
2.08453 4.53255 2.63576 0.152374 0.115307 -0.429638
1.76151 4.47665 8.18630 -0.209233 0.021275 -0.117731
3.88857 5.00643 6.00783 0.097697 -0.042672 -0.109142
5.79210 4.46606 2.74154 -0.445982 -0.098519 -0.284654
3.85508 4.62417 0.32356 0.028911 -0.398644 -0.033008
6.27508 4.53212 8.26144 -0.045164 0.095125 -0.134514
2.40440 17.48514 6.21207 0.111798 -0.023736 -0.091253
3.96167 21.28062 5.07658 -0.007904 -0.010306 0.003629
2.87707 21.32851 4.92138 -0.025117 0.004671 -0.007627
1.54911 17.18342 5.58374 -0.026813 -0.005444 -0.036051
4.39833 22.26860 4.89027 0.010969 0.025283 -0.009536
2.43321 18.58471 6.23944 -0.001892 0.032863 0.001921
4.39906 20.54927 4.38636 0.003202 0.005851 -0.004243
4.17395 20.97984 6.10950 0.010288 -0.005426 0.021643
0.51438 15.05244 6.53911 -0.015582 -0.012445 -0.029685
2.32892 15.25817 1.72087 -0.075629 -0.020142 0.093552
7.25063 15.33689 1.02150 0.047612 -0.028612 -0.089601
5.61210 15.86933 2.72192 0.007689 -0.047749 0.011052
4.49888 15.05821 1.09254 0.056085 0.003671 0.039375
5.74658 11.80373 10.81778 -0.006686 0.064950 0.063480
7.36351 3.74162 5.23688 0.065466 0.321895 -0.067388
2.55533 4.57522 1.75892 -0.147437 -0.105913 0.300973
0.83497 4.27170 7.92675 0.167673 -0.066559 -0.073705
3.10395 4.74265 6.54344 0.021546 0.126421 -0.177334
5.00660 4.20630 2.19784 0.482952 0.311353 0.188496
4.15807 3.75649 10.80028 -0.265713 0.656985 -0.011608
6.51628 4.54136 7.29391 -0.069923 0.041692 0.132357
3.64735 17.30760 9.17101 0.001756 -0.014251 -0.012496
4.02489 17.43861 3.42797 0.009866 0.026710 -0.024418
0.43065 17.76949 8.70865 0.048224 -0.032676 -0.035592
5.61360 17.70468 6.25542 0.034607 0.010044 0.011536
-----------------------------------------------------------------------------------
total drift: 0.028051 0.083135 0.006774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0486394573 eV
energy without entropy= -426.0904190804 energy(sigma->0) = -426.06256600
d Force =-0.1098989E-01[-0.398E-01, 0.178E-01] d Energy =-0.1021298E-01-0.777E-03
d Force = 0.1266217E+02[ 0.132E+02, 0.121E+02] d Ewald = 0.1267085E+02-0.869E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2106576E-01 (-0.1134815E+01)
number of electron 305.0000033 magnetization
augmentation part -2.5763803 magnetization
free energy = -0.426027568657E+03 energy without entropy= -0.426069309204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3351913E-01 (-0.3549285E-01)
number of electron 305.0000034 magnetization
augmentation part -2.5693083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
0.9365
free energy = -0.426061087785E+03 energy without entropy= -0.426102455129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2575634E-03 (-0.6474078E-03)
number of electron 305.0000034 magnetization
augmentation part -2.5722177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
1.0337 1.8205
free energy = -0.426060830222E+03 energy without entropy= -0.426102348796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7555468E-03 (-0.6183975E-03)
number of electron 305.0000034 magnetization
augmentation part -2.5768164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
2.0678 0.9143 0.9143
free energy = -0.426061585769E+03 energy without entropy= -0.426102900402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4574094E-04 (-0.1366189E-03)
number of electron 305.0000034 magnetization
augmentation part -2.5753819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
2.3959 0.8669 0.9984 0.9984
free energy = -0.426061631510E+03 energy without entropy= -0.426102962159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7112672E-04 (-0.7083276E-04)
number of electron 305.0000034 magnetization
augmentation part -2.5742023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
2.4606 0.9867 0.9867 0.8041 0.8041
free energy = -0.426061702637E+03 energy without entropy= -0.426102971495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1267540E-04 (-0.4824694E-05)
number of electron 305.0000034 magnetization
augmentation part -2.5743481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.5027 1.0028 1.0028 1.2165 1.2165 0.7185
free energy = -0.426061715312E+03 energy without entropy= -0.426103023390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 8) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2590295E-04 (-0.5375133E-05)
number of electron 305.0000034 magnetization
augmentation part -2.5742118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.6281 1.4176 1.4176 0.9080 0.9080 0.8847 0.7145
free energy = -0.426061741215E+03 energy without entropy= -0.426103045893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 9) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1638258E-04 (-0.1136715E-05)
number of electron 305.0000034 magnetization
augmentation part -2.5742296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.6039 1.7822 0.8850 0.8850 1.0768 1.0768 0.9935 0.7051
free energy = -0.426061757597E+03 energy without entropy= -0.426103069912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7549264E-05 (-0.3353908E-06)
number of electron 305.0000034 magnetization
augmentation part -2.5742296 magnetization
free energy = -0.426061765147E+03 energy without entropy= -0.426103072732E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6412 2 -88.8237 3 -88.4244 4 -88.7487 5 -89.1432
6 -89.0795 7 -88.3516 8 -88.5608 9 -88.6260 10 -88.5230
11 -88.5257 12 -88.8045 13 -88.7684 14 -89.1936 15 -89.3634
16 -88.6818 17 -88.6966 18 -88.5453 19 -88.6671 20 -88.6728
21 -89.1275 22 -88.6956 23 -89.1089 24 -89.7451 25 -89.1033
26 -88.6030 27 -88.5930 28 -88.6101 29 -88.6455 30 -88.5847
31 -89.0052 32 -88.5598 33 -88.8080 34 -89.2350 35 -89.4044
36 -88.6035 37 -88.6095 38 -88.6819 39 -90.4715 40 -90.4609
41 -76.4901 42 -76.2263 43 -75.6416 44 -75.3847 45 -75.4658
46 -76.5334 47 -75.8944 48 -76.3762 49 -76.4173 50 -75.8195
51 -76.4454 52 -76.5189 53 -75.9386 54 -76.4745 55 -76.2410
56 -54.0304 57 -53.1084 58 -36.6701 59 -37.8516 60 -36.6578
61 -37.8826 62 -36.6075 63 -36.6497 64 -39.6031 65 -39.0080
66 -39.2722 67 -40.3478 68 -39.5036 69 -40.3011 70 -40.4873
71 -39.5512 72 -40.2826 73 -40.2461 74 -39.9328 75 -40.6022
76 -39.8213 77 -95.9437 78 -96.1821 79 -95.8565 80 -95.8969
E-fermi : 0.7721 XC(G=0): -5.7067 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9320 2.00000
2 -20.8160 2.00000
3 -20.8033 2.00000
4 -20.6616 2.00000
5 -20.6439 2.00000
6 -20.5834 2.00000
7 -20.5048 2.00000
8 -20.3449 2.00000
9 -20.2432 2.00000
10 -20.1507 2.00000
11 -20.1300 2.00000
12 -20.0028 2.00000
13 -19.9027 2.00000
14 -19.7906 2.00000
15 -19.5755 2.00000
16 -16.3348 2.00000
17 -16.1609 2.00000
18 -15.6565 2.00000
19 -15.5544 2.00000
20 -13.0674 2.00000
21 -12.0416 2.00000
22 -11.0750 2.00000
23 -10.6521 2.00000
24 -10.5989 2.00000
25 -10.3411 2.00000
26 -10.0973 2.00000
27 -9.9504 2.00000
28 -9.7764 2.00000
29 -9.7380 2.00000
30 -9.4657 2.00000
31 -9.4216 2.00000
32 -9.3192 2.00000
33 -9.2478 2.00000
34 -9.1016 2.00000
35 -9.0736 2.00000
36 -9.0705 2.00000
37 -8.9737 2.00000
38 -8.9415 2.00000
39 -8.8284 2.00000
40 -8.5901 2.00000
41 -8.5021 2.00000
42 -8.4216 2.00000
43 -8.3623 2.00000
44 -8.3228 2.00000
45 -8.1801 2.00000
46 -8.0423 2.00000
47 -7.6915 2.00000
48 -7.6748 2.00000
49 -7.6007 2.00000
50 -7.4376 2.00000
51 -7.3008 2.00000
52 -7.2408 2.00000
53 -7.1874 2.00000
54 -6.9821 2.00000
55 -6.7185 2.00000
56 -6.6213 2.00000
57 -6.5473 2.00000
58 -6.5101 2.00000
59 -6.4446 2.00000
60 -6.3986 2.00000
61 -6.2459 2.00000
62 -6.1402 2.00000
63 -6.0152 2.00000
64 -5.9596 2.00000
65 -5.8592 2.00000
66 -5.7890 2.00000
67 -5.7806 2.00000
68 -5.6595 2.00000
69 -5.5982 2.00000
70 -5.5251 2.00000
71 -5.4600 2.00000
72 -5.2877 2.00000
73 -5.1979 2.00000
74 -5.1515 2.00000
75 -5.1227 2.00000
76 -5.0337 2.00000
77 -4.9114 2.00000
78 -4.7869 2.00000
79 -4.6940 2.00000
80 -4.6785 2.00000
81 -4.5882 2.00000
82 -4.5449 2.00000
83 -4.4929 2.00000
84 -4.4616 2.00000
85 -4.4530 2.00000
86 -4.4327 2.00000
87 -4.3775 2.00000
88 -4.3548 2.00000
89 -4.3005 2.00000
90 -4.1995 2.00000
91 -4.1890 2.00000
92 -4.1370 2.00000
93 -4.0530 2.00000
94 -4.0042 2.00000
95 -3.9644 2.00000
96 -3.9372 2.00000
97 -3.8741 2.00000
98 -3.7436 2.00000
99 -3.6947 2.00000
100 -3.6725 2.00000
101 -3.6221 2.00000
102 -3.5567 2.00000
103 -3.5445 2.00000
104 -3.4860 2.00000
105 -3.4133 2.00000
106 -3.3966 2.00000
107 -3.3850 2.00000
108 -3.3505 2.00000
109 -3.2991 2.00000
110 -3.2301 2.00000
111 -3.2076 2.00000
112 -3.0489 2.00000
113 -2.9711 2.00000
114 -2.8930 2.00000
115 -2.8649 2.00000
116 -2.8500 2.00000
117 -2.7540 2.00000
118 -2.7265 2.00000
119 -2.6520 2.00000
120 -2.6414 2.00000
121 -2.6292 2.00000
122 -2.6051 2.00000
123 -2.5556 2.00000
124 -2.5292 2.00000
125 -2.4142 2.00000
126 -2.2873 2.00000
127 -2.2377 2.00000
128 -2.1122 2.00000
129 -1.8988 2.00000
130 -1.7691 2.00000
131 -1.6980 2.00000
132 -1.6413 2.00000
133 -1.5725 2.00000
134 -1.4500 2.00000
135 -1.4072 2.00000
136 -1.2907 2.00000
137 -1.2523 2.00000
138 -1.2015 2.00000
139 -1.0803 2.00000
140 -1.0340 2.00000
141 -1.0070 2.00000
142 -0.9534 2.00000
143 -0.8953 2.00000
144 -0.7991 2.00000
145 -0.6819 2.00000
146 -0.6297 2.00000
147 -0.5228 2.00000
148 -0.3052 2.00000
149 -0.2662 2.00000
150 -0.0439 2.00000
151 0.3148 2.00570
152 0.5359 2.07030
153 0.9271 0.03336
154 1.0077 -0.07020
155 1.1982 -0.01025
156 1.5068 -0.00000
157 1.7324 -0.00000
158 1.8067 -0.00000
159 1.8574 -0.00000
160 1.9557 -0.00000
161 2.0032 -0.00000
162 2.0831 -0.00000
163 2.1603 -0.00000
164 2.2028 -0.00000
165 2.3258 -0.00000
166 2.4012 -0.00000
167 2.5222 -0.00000
168 2.6264 -0.00000
169 2.7085 -0.00000
170 2.7745 -0.00000
171 2.8230 -0.00000
172 2.9288 -0.00000
173 3.0427 -0.00000
174 3.1926 -0.00000
175 3.2583 -0.00000
176 3.3235 -0.00000
177 3.4397 -0.00000
178 3.5042 -0.00000
179 3.5695 -0.00000
180 3.6609 -0.00000
181 3.7171 -0.00000
182 3.7445 -0.00000
183 3.7746 -0.00000
184 3.8103 -0.00000
185 3.8957 -0.00000
186 3.9868 -0.00000
187 4.0211 -0.00000
188 4.0991 -0.00000
189 4.1378 -0.00000
190 4.1821 -0.00000
191 4.2214 -0.00000
192 4.2470 -0.00000
193 4.3683 -0.00000
194 4.4345 -0.00000
195 4.4818 -0.00000
196 4.5754 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9315 2.00000
2 -20.7983 2.00000
3 -20.7916 2.00000
4 -20.6933 2.00000
5 -20.6584 2.00000
6 -20.5635 2.00000
7 -20.5036 2.00000
8 -20.3418 2.00000
9 -20.2460 2.00000
10 -20.1649 2.00000
11 -20.1291 2.00000
12 -20.0038 2.00000
13 -19.9014 2.00000
14 -19.7770 2.00000
15 -19.5781 2.00000
16 -16.3182 2.00000
17 -16.1678 2.00000
18 -15.6923 2.00000
19 -15.5314 2.00000
20 -13.0677 2.00000
21 -12.0414 2.00000
22 -10.6493 2.00000
23 -10.6379 2.00000
24 -10.5075 2.00000
25 -10.2613 2.00000
26 -10.2115 2.00000
27 -10.0902 2.00000
28 -9.9298 2.00000
29 -9.7487 2.00000
30 -9.6685 2.00000
31 -9.5004 2.00000
32 -9.4277 2.00000
33 -9.3287 2.00000
34 -9.2458 2.00000
35 -9.1931 2.00000
36 -9.1426 2.00000
37 -9.0302 2.00000
38 -8.9116 2.00000
39 -8.9078 2.00000
40 -8.7712 2.00000
41 -8.6202 2.00000
42 -8.5284 2.00000
43 -8.3978 2.00000
44 -8.2854 2.00000
45 -8.0706 2.00000
46 -8.0005 2.00000
47 -7.8379 2.00000
48 -7.5785 2.00000
49 -7.4414 2.00000
50 -7.3892 2.00000
51 -7.3486 2.00000
52 -7.2486 2.00000
53 -7.0506 2.00000
54 -6.9728 2.00000
55 -6.7523 2.00000
56 -6.6665 2.00000
57 -6.5107 2.00000
58 -6.3664 2.00000
59 -6.3192 2.00000
60 -6.0925 2.00000
61 -6.0147 2.00000
62 -5.9700 2.00000
63 -5.9306 2.00000
64 -5.7629 2.00000
65 -5.7124 2.00000
66 -5.5573 2.00000
67 -5.5425 2.00000
68 -5.4994 2.00000
69 -5.3890 2.00000
70 -5.3730 2.00000
71 -5.2567 2.00000
72 -5.2256 2.00000
73 -5.0840 2.00000
74 -5.0061 2.00000
75 -4.8787 2.00000
76 -4.8483 2.00000
77 -4.7693 2.00000
78 -4.6920 2.00000
79 -4.6885 2.00000
80 -4.6006 2.00000
81 -4.5831 2.00000
82 -4.5264 2.00000
83 -4.4736 2.00000
84 -4.4599 2.00000
85 -4.4359 2.00000
86 -4.4109 2.00000
87 -4.3408 2.00000
88 -4.2971 2.00000
89 -4.2768 2.00000
90 -4.2663 2.00000
91 -4.1720 2.00000
92 -4.1526 2.00000
93 -4.0558 2.00000
94 -4.0302 2.00000
95 -4.0013 2.00000
96 -3.9636 2.00000
97 -3.8921 2.00000
98 -3.8570 2.00000
99 -3.8091 2.00000
100 -3.7938 2.00000
101 -3.7258 2.00000
102 -3.6705 2.00000
103 -3.6219 2.00000
104 -3.5481 2.00000
105 -3.4868 2.00000
106 -3.4730 2.00000
107 -3.3692 2.00000
108 -3.3476 2.00000
109 -3.2935 2.00000
110 -3.2821 2.00000
111 -3.1895 2.00000
112 -3.1003 2.00000
113 -3.0395 2.00000
114 -2.9994 2.00000
115 -2.9521 2.00000
116 -2.8515 2.00000
117 -2.8235 2.00000
118 -2.8179 2.00000
119 -2.7784 2.00000
120 -2.5908 2.00000
121 -2.5727 2.00000
122 -2.5503 2.00000
123 -2.4984 2.00000
124 -2.4396 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25505.43355-30889.12916 26003.11329 52.42313 211.37425 -105.64173
Hartree 29476.76465-26122.83636 29449.87363 39.79279 63.74620 -54.03582
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Total 12.5008383 -14.5945734 3.7008010 -0.0701423 -0.1005706 1.8076677
in kB 9.5226035 -11.1175212 2.8191118 -0.0534314 -0.0766104 1.3770038
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.121E+03 -.766E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.238E+01 -.125E+01 -.123E+01 -.997E-04 0.424E-03 0.165E-02
-.128E+03 -.728E+03 -.412E+02 0.130E+03 0.729E+03 0.425E+02 -.244E+01 -.111E+01 -.134E+01 -.225E-03 -.701E-03 0.203E-02
-----------------------------------------------------------------------------------------------
0.181E+02 -.376E+02 0.386E+02 -.284E-13 0.796E-12 0.192E-12 -.180E+02 0.377E+02 -.386E+02 -.359E-03 -.220E-01 0.571E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11525 11.77926 0.68457 0.013598 0.052241 0.013920
0.01974 13.69561 4.77837 0.053146 0.020571 0.053382
1.91205 11.77472 2.17011 0.011549 -0.036916 -0.010159
1.91653 13.78483 3.42445 -0.087170 0.050448 -0.069183
0.00000 6.00516 4.68704 -0.223074 -0.535071 1.085460
1.91578 6.00516 3.44091 0.020219 -0.330406 -0.686900
0.00000 7.85188 0.68394 0.069798 -0.493470 -0.765136
1.91578 7.85188 2.02538 -0.293876 0.476341 -0.084648
0.00000 9.78944 4.73287 0.162930 -0.294230 0.040763
1.91578 9.78944 3.39507 0.166789 -0.269143 0.022786
0.03959 11.72399 6.04809 -0.015470 -0.002620 0.022304
0.02526 13.84669 10.20331 0.040517 0.084573 0.044070
1.92790 11.79134 7.48026 -0.008237 -0.009490 0.003970
1.88271 13.80432 8.80978 -0.017276 -0.077006 0.038277
1.91578 6.00516 8.85954 -0.591643 0.620297 0.185828
0.00000 7.85188 6.10257 -0.024947 0.310985 -0.196368
1.91578 7.85188 7.44401 0.257009 0.222916 -0.196215
0.00000 9.78944 10.15150 0.426438 -0.298989 0.716327
1.91578 9.78944 8.81370 -0.028331 0.045330 -0.329601
3.73892 11.72063 0.73124 -0.026506 -0.028818 0.016205
3.87964 13.76193 4.68252 0.058186 0.091723 0.021815
5.78921 11.72230 2.05564 -0.005226 -0.007123 0.014746
5.81177 13.65787 3.37047 -0.025175 0.050681 -0.035664
3.83155 6.00516 4.68704 -0.190237 0.698769 1.254259
5.74733 6.00516 3.44091 0.236397 -0.543342 -0.610276
3.83155 7.85188 0.68394 -0.035569 0.348015 -0.143091
5.74733 7.85188 2.02538 0.150439 0.365952 -0.201677
3.83155 9.78944 4.73287 -0.150607 -0.560483 0.246583
5.74733 9.78944 3.39507 -0.182043 -0.057115 -0.007254
3.78627 11.78195 6.00821 -0.026846 -0.046731 0.012073
3.72559 13.74694 10.25197 -0.025659 0.048343 -0.010153
5.72111 11.67585 7.26668 0.041691 -0.003577 0.008557
5.71363 13.31103 9.03550 -0.007289 0.013446 0.019984
3.83155 6.00516 10.10567 0.104642 -0.716870 1.113596
5.74733 6.00516 8.85954 1.023377 0.490542 -0.470588
5.74733 7.85188 7.44401 -0.184612 -0.147552 -0.014132
3.83155 9.78944 10.15150 -0.370627 -0.232091 0.394835
5.74733 9.78944 8.81370 -0.053980 0.368328 -0.703589
2.08779 16.84915 7.92665 -0.001554 0.074751 0.096500
3.96080 16.84531 5.42645 0.005184 0.002235 -0.030851
1.85068 15.21807 7.84683 0.008301 0.013802 -0.027210
4.01999 15.22385 5.53464 0.002210 -0.063260 -0.007593
7.52167 15.00813 5.80675 -0.005084 -0.019587 -0.018315
1.73263 15.15837 2.50730 0.034801 -0.036969 0.009463
0.09065 15.29336 0.17372 -0.016206 -0.062320 -0.019131
5.83015 15.01191 2.29021 -0.005549 0.000272 0.013639
3.69536 15.02426 0.50890 0.028847 -0.003816 0.025859
5.78617 11.77369 9.82289 0.002308 -0.128216 -0.046035
-0.11214 4.59235 5.70129 -0.009967 0.100078 -0.027653
2.09348 4.53602 2.63533 0.048762 0.033486 -0.242987
1.76286 4.47724 8.19815 -0.107046 -0.084284 -0.124039
3.89915 5.00526 6.00404 0.093763 -0.049389 -0.091363
5.80439 4.45367 2.75676 -0.230187 0.064570 -0.094608
3.84599 4.63069 0.31777 -0.057827 -0.162666 0.115808
6.28765 4.53893 8.26544 -0.034324 0.023093 -0.067108
2.40665 17.48490 6.20916 0.004811 -0.017623 0.032057
3.96226 21.27862 5.07617 -0.005084 -0.002149 0.002910
2.87750 21.32712 4.92014 -0.015487 0.003869 -0.005318
1.55012 17.18399 5.58212 -0.026412 -0.006590 -0.039258
4.39974 22.26666 4.88958 0.005016 0.013647 -0.006283
2.43364 18.58460 6.23913 0.004166 0.027968 -0.002941
4.39988 20.54696 4.38622 0.000629 0.007588 -0.000961
4.17412 20.97799 6.10953 0.007391 -0.002623 0.012008
0.51539 15.05318 6.53822 -0.011125 -0.014978 -0.022022
2.32853 15.25857 1.72207 -0.017555 -0.006741 0.022700
7.25216 15.33774 1.01967 0.009706 -0.016404 -0.027724
5.61085 15.86857 2.72342 0.006295 -0.040411 0.005140
4.50034 15.05854 1.09337 -0.024446 -0.005398 -0.021017
5.74611 11.80705 10.82069 -0.001815 0.049060 0.022959
7.38365 3.75631 5.22187 0.023587 0.199268 -0.049550
2.56392 4.56470 1.76378 -0.061311 -0.051745 0.119344
0.84006 4.23694 7.96880 0.061954 -0.039389 -0.086618
3.10615 4.75862 6.53144 -0.013724 0.064148 -0.101865
5.00837 4.17467 2.25326 0.249287 0.207326 0.017992
4.17876 3.78514 10.79269 -0.150248 0.268121 -0.099987
6.54590 4.55381 7.30448 -0.070069 0.021278 0.017758
3.64831 17.30677 9.17054 -0.017649 -0.014301 -0.021625
4.02506 17.43940 3.42750 0.006322 0.015237 -0.003262
0.43059 17.76997 8.70665 0.023666 -0.021830 -0.022786
5.61535 17.70565 6.25396 -0.006663 -0.007565 -0.001130
-----------------------------------------------------------------------------------
total drift: 0.026550 0.076150 0.008652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0617651468 eV
energy without entropy= -426.1030727317 energy(sigma->0) = -426.07553434
d Force = 0.1337092E-01[-0.740E-03, 0.275E-01] d Energy = 0.1312569E-01 0.245E-03
d Force =-0.8865250E+01[-0.862E+01,-0.912E+01] d Ewald =-0.8868275E+01 0.303E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4166008E-02 (-0.1020776E+00)
number of electron 305.0000042 magnetization
augmentation part -2.5715533 magnetization
free energy = -0.426065923605E+03 energy without entropy= -0.426107286577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3406117E-02 (-0.3781155E-02)
number of electron 305.0000042 magnetization
augmentation part -2.5693609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
0.8899
free energy = -0.426069329723E+03 energy without entropy= -0.426110908469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9834927E-04 (-0.1200146E-03)
number of electron 305.0000042 magnetization
augmentation part -2.5713128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
1.1584 1.1584
free energy = -0.426069231374E+03 energy without entropy= -0.426110825550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2400982E-04 (-0.3319025E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5707992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.9814 0.9277 0.9277
free energy = -0.426069207364E+03 energy without entropy= -0.426110798202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1391983E-04 (-0.1387611E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5706274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.2704 0.9082 0.9082 0.9258
free energy = -0.426069221284E+03 energy without entropy= -0.426110836055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 6) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4307549E-06 (-0.5469532E-05)
number of electron 305.0000042 magnetization
augmentation part -2.5706274 magnetization
free energy = -0.426069220853E+03 energy without entropy= -0.426110847424E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6417 2 -88.8231 3 -88.4245 4 -88.7490 5 -89.1446
6 -89.0792 7 -88.3521 8 -88.5608 9 -88.6271 10 -88.5231
11 -88.5265 12 -88.8066 13 -88.7698 14 -89.1952 15 -89.3659
16 -88.6834 17 -88.6979 18 -88.5455 19 -88.6674 20 -88.6732
21 -89.1256 22 -88.6956 23 -89.1082 24 -89.7457 25 -89.1024
26 -88.6052 27 -88.5928 28 -88.6098 29 -88.6455 30 -88.5852
31 -89.0086 32 -88.5603 33 -88.8103 34 -89.2396 35 -89.4040
36 -88.6039 37 -88.6104 38 -88.6822 39 -90.4686 40 -90.4677
41 -76.4789 42 -76.2317 43 -75.6444 44 -75.3906 45 -75.4748
46 -76.5398 47 -75.9097 48 -76.3760 49 -76.4180 50 -75.8106
51 -76.4360 52 -76.5157 53 -75.9372 54 -76.4596 55 -76.2352
56 -54.0324 57 -53.1103 58 -36.6705 59 -37.8446 60 -36.6569
61 -37.8778 62 -36.6098 63 -36.6505 64 -39.6036 65 -39.0186
66 -39.2799 67 -40.3618 68 -39.5337 69 -40.2905 70 -40.4977
71 -39.5862 72 -40.2950 73 -40.2277 74 -39.9863 75 -40.6197
76 -39.8280 77 -95.9529 78 -96.1915 79 -95.8614 80 -95.9047
E-fermi : 0.7734 XC(G=0): -5.7056 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9261 2.00000
2 -20.8159 2.00000
3 -20.8114 2.00000
4 -20.6542 2.00000
5 -20.6388 2.00000
6 -20.5811 2.00000
7 -20.4911 2.00000
8 -20.3442 2.00000
9 -20.2497 2.00000
10 -20.1747 2.00000
11 -20.1560 2.00000
12 -20.0093 2.00000
13 -19.9058 2.00000
14 -19.8016 2.00000
15 -19.5851 2.00000
16 -16.3446 2.00000
17 -16.1714 2.00000
18 -15.6656 2.00000
19 -15.5632 2.00000
20 -13.0627 2.00000
21 -12.0422 2.00000
22 -11.0756 2.00000
23 -10.6493 2.00000
24 -10.5999 2.00000
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178 3.8298 -0.00000
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183 4.2068 -0.00000
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185 4.3584 -0.00000
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193 4.7748 -0.00000
194 4.7967 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.045 26.574 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.574 37.086 0.000 -0.001 -0.003 0.000 -0.002 -0.005
0.000 0.000 4.270 0.000 -0.000 7.962 0.000 -0.000
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-0.004 -0.005 -0.000 0.001 7.966 -0.000 0.001 14.863
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25504.50118-30890.54786 26006.61589 53.56223 213.65916 -104.24229
Hartree 29476.47881-26122.58598 29450.57483 40.03430 63.92650 -53.96753
E(xc) -1156.58123 -1154.50712 -1154.04081 0.09398 0.65927 -0.12973
Local -59150.21048 52959.80149-59521.36917 -83.88312 -238.94909 154.51286
n-local 1434.61317 1430.16187 1425.35235 -0.37486 2.81815 -2.45244
augment -205.30423 -210.67223 -209.80313 -0.16075 -2.05416 1.52874
Kinetic 3979.94230 3844.32725 3877.26507 -9.32432 -39.94565 6.55102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8000115 -14.6620941 3.9555284 -0.0525386 0.1141787 1.8006376
in kB 9.7505008 -11.1689557 3.0131522 -0.0400216 0.0869764 1.3716487
external PRESSURE = 0.5315658 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11546 11.77973 0.68465 0.011819 0.046993 0.013708
0.02079 13.69560 4.77901 0.021625 0.007705 0.033400
1.91232 11.77429 2.17008 0.003824 -0.032264 -0.007727
1.91529 13.78475 3.42425 -0.049927 0.040978 -0.058420
0.00000 6.00516 4.68704 -0.223224 -0.541519 1.076005
1.91578 6.00516 3.44091 0.021430 -0.364268 -0.710153
0.00000 7.85188 0.68394 0.070119 -0.492804 -0.764064
1.91578 7.85188 2.02538 -0.294046 0.476233 -0.083810
0.00000 9.78944 4.73287 0.163840 -0.292801 0.042206
1.91578 9.78944 3.39507 0.166883 -0.271348 0.023968
0.03942 11.72399 6.04852 -0.011179 -0.002922 0.018051
0.02578 13.84710 10.20354 0.023759 0.055237 0.030271
1.92778 11.79152 7.48048 -0.008890 -0.016968 0.004161
1.88225 13.80327 8.81040 -0.003744 -0.035668 0.016302
1.91578 6.00516 8.85954 -0.601587 0.557240 0.160542
0.00000 7.85188 6.10257 -0.026695 0.309932 -0.195657
1.91578 7.85188 7.44401 0.259643 0.223526 -0.195272
0.00000 9.78944 10.15150 0.427106 -0.298697 0.717787
1.91578 9.78944 8.81370 -0.028867 0.045308 -0.329384
3.73859 11.72020 0.73142 -0.015582 -0.020997 0.008841
3.88066 13.76304 4.68261 0.029034 0.052011 0.003591
5.78923 11.72207 2.05583 -0.007022 -0.001814 0.010315
5.81121 13.65836 3.36990 -0.003709 0.030589 -0.015663
3.83155 6.00516 4.68704 -0.194567 0.692297 1.258824
5.74733 6.00516 3.44091 0.230728 -0.525320 -0.613877
3.83155 7.85188 0.68394 -0.037828 0.345148 -0.140682
5.74733 7.85188 2.02538 0.151893 0.368945 -0.198184
3.83155 9.78944 4.73287 -0.151220 -0.563473 0.246045
5.74733 9.78944 3.39507 -0.182251 -0.057187 -0.006643
3.78561 11.78126 6.00830 -0.014595 -0.032887 0.008695
3.72548 13.74868 10.25265 -0.018617 -0.014902 -0.049143
5.72144 11.67577 7.26673 0.030642 -0.003038 0.005557
5.71363 13.31142 9.03531 -0.005863 -0.003631 0.029886
3.83155 6.00516 10.10567 0.106094 -0.781442 1.157241
5.74733 6.00516 8.85954 1.026275 0.470235 -0.475815
5.74733 7.85188 7.44401 -0.185181 -0.147195 -0.014725
3.83155 9.78944 10.15150 -0.371070 -0.234424 0.392695
5.74733 9.78944 8.81370 -0.052669 0.369421 -0.702629
2.08819 16.85031 7.92765 -0.017237 0.026114 0.071490
3.96148 16.84537 5.42576 -0.026904 -0.013173 -0.008858
1.85082 15.21852 7.84614 0.008797 -0.000079 -0.003696
4.01988 15.22307 5.53437 0.008491 -0.009488 0.006560
7.52142 15.00774 5.80656 -0.004823 -0.009024 -0.009491
1.73264 15.15820 2.50726 0.027800 -0.027956 0.005013
0.09038 15.29275 0.17357 -0.016714 -0.036589 -0.000258
5.83004 15.01180 2.29046 0.000503 -0.005816 -0.008698
3.69625 15.02332 0.50890 -0.019274 0.039357 0.025774
5.78653 11.77229 9.82191 -0.002456 -0.096971 -0.023152
-0.11215 4.59238 5.70024 -0.007561 0.122416 0.001916
2.09233 4.53578 2.63200 -0.042535 0.071017 -0.060574
1.76108 4.47594 8.19398 -0.002155 0.008302 -0.074590
3.89830 5.00481 6.00353 0.063451 -0.061425 -0.065702
5.79864 4.45712 2.75231 -0.026219 0.122656 0.030590
3.84704 4.62707 0.32058 -0.101374 0.026221 0.112829
6.28459 4.53786 8.26368 -0.051300 0.036638 -0.032031
2.40626 17.48470 6.21021 0.011721 -0.004852 -0.008875
3.96207 21.27900 5.07629 -0.006441 0.003387 0.004742
2.87719 21.32746 4.92032 -0.011984 0.003406 -0.004174
1.54954 17.18378 5.58190 -0.006975 -0.000443 -0.019606
4.39952 22.26725 4.88963 0.002554 0.008287 -0.004728
2.43361 18.58502 6.23915 0.003634 0.010550 -0.003827
4.39972 20.54754 4.38624 0.001157 0.006127 -0.001736
4.17419 20.97833 6.10969 0.006354 -0.001778 0.009324
0.51503 15.05282 6.53810 -0.006999 -0.009926 -0.015990
2.32836 15.25840 1.72215 -0.016588 -0.006538 0.021675
7.25198 15.33734 1.01966 0.012098 -0.016116 -0.030666
5.61120 15.86816 2.72318 0.001839 -0.019489 0.015253
4.49970 15.05839 1.09291 0.021911 -0.002417 0.013161
5.74618 11.80706 10.82042 -0.001385 0.044069 0.001562
7.37985 3.75610 5.22425 0.022701 0.173302 -0.074489
2.56130 4.56613 1.76446 0.022389 -0.053054 -0.032712
0.83988 4.24351 7.95896 -0.028835 -0.070680 -0.112095
3.10551 4.75625 6.53247 0.019583 0.078961 -0.127964
5.01151 4.18406 2.24215 0.046498 0.139463 -0.111576
4.17240 3.78304 10.79284 -0.103853 0.151150 -0.151873
6.53885 4.55156 7.30256 -0.057858 0.025965 -0.003702
3.64786 17.30674 9.17033 0.003144 -0.007044 -0.003146
4.02511 17.43945 3.42755 0.006444 0.016429 -0.008959
0.43093 17.76957 8.70674 0.009851 -0.011656 -0.013670
5.61490 17.70535 6.25424 0.002172 -0.005529 0.000698
-----------------------------------------------------------------------------------
total drift: 0.020134 0.083194 -0.007534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0692208528 eV
energy without entropy= -426.1108474244 energy(sigma->0) = -426.08309638
d Force = 0.7466109E-02[ 0.512E-02, 0.981E-02] d Energy = 0.7455706E-02 0.104E-04
d Force =-0.1151448E+01[-0.115E+01,-0.115E+01] d Ewald =-0.1151515E+01 0.677E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007456 1 .order -0.007466 -0.009810 -0.005122
(g-gl).g = 0.260E-01 g.g = 0.332E-01 gl.gl = 0.603E-01
g(Force) = 0.332E-01 g(Stress)= 0.000E+00 ortho = 0.121E-02
gamma = 0.43099
trial = 0.29122
opt step = 0.60935 (harmonic = 0.60935) maximal distance =0.01965967
next E = -426.072029 (d E = -0.01026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1228212E-02 (-0.1216919E+00)
number of electron 305.0000050 magnetization
augmentation part -2.5681977 magnetization
free energy = -0.426067993071E+03 energy without entropy= -0.426109675022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4072233E-02 (-0.4524639E-02)
number of electron 305.0000050 magnetization
augmentation part -2.5657908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
free energy = -0.426072065304E+03 energy without entropy= -0.426113975061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1205659E-03 (-0.1382901E-03)
number of electron 305.0000050 magnetization
augmentation part -2.5678836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732 1.1732
free energy = -0.426071944738E+03 energy without entropy= -0.426113868744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2894833E-04 (-0.4053441E-04)
number of electron 305.0000050 magnetization
augmentation part -2.5673374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
1.9943 0.9258 0.9258
free energy = -0.426071915790E+03 energy without entropy= -0.426113839220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1749105E-04 (-0.1609879E-04)
number of electron 305.0000050 magnetization
augmentation part -2.5671762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.2827 0.9176 0.9176 0.9170
free energy = -0.426071933281E+03 energy without entropy= -0.426113881135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 6) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2923563E-05 (-0.6556636E-05)
number of electron 305.0000050 magnetization
augmentation part -2.5671762 magnetization
free energy = -0.426071936205E+03 energy without entropy= -0.426113896885E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6424 2 -88.8226 3 -88.4247 4 -88.7495 5 -89.1463
6 -89.0791 7 -88.3526 8 -88.5607 9 -88.6283 10 -88.5233
11 -88.5274 12 -88.8089 13 -88.7713 14 -89.1970 15 -89.3687
16 -88.6851 17 -88.6994 18 -88.5456 19 -88.6678 20 -88.6737
21 -89.1235 22 -88.6958 23 -89.1075 24 -89.7466 25 -89.1017
26 -88.6074 27 -88.5925 28 -88.6094 29 -88.6456 30 -88.5858
31 -89.0123 32 -88.5609 33 -88.8128 34 -89.2445 35 -89.4035
36 -88.6042 37 -88.6113 38 -88.6824 39 -90.4663 40 -90.4759
41 -76.4672 42 -76.2378 43 -75.6475 44 -75.3968 45 -75.4841
46 -76.5472 47 -75.9273 48 -76.3760 49 -76.4182 50 -75.8013
51 -76.4257 52 -76.5122 53 -75.9345 54 -76.4431 55 -76.2289
56 -54.0345 57 -53.1132 58 -36.6718 59 -37.8375 60 -36.6569
61 -37.8732 62 -36.6132 63 -36.6523 64 -39.6040 65 -39.0305
66 -39.2884 67 -40.3777 68 -39.5674 69 -40.2787 70 -40.5095
71 -39.6255 72 -40.3077 73 -40.2080 74 -40.0452 75 -40.6384
76 -39.8354 77 -95.9636 78 -96.2024 79 -95.8672 80 -95.9137
E-fermi : 0.7747 XC(G=0): -5.7010 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9197 2.00000
2 -20.8301 2.00000
3 -20.8063 2.00000
4 -20.6463 2.00000
5 -20.6335 2.00000
6 -20.5777 2.00000
7 -20.4767 2.00000
8 -20.3433 2.00000
9 -20.2571 2.00000
10 -20.2015 2.00000
11 -20.1831 2.00000
12 -20.0165 2.00000
13 -19.9091 2.00000
14 -19.8136 2.00000
15 -19.5955 2.00000
16 -16.3562 2.00000
17 -16.1836 2.00000
18 -15.6763 2.00000
19 -15.5735 2.00000
20 -13.0579 2.00000
21 -12.0437 2.00000
22 -11.0764 2.00000
23 -10.6464 2.00000
24 -10.6009 2.00000
25 -10.3419 2.00000
26 -10.0961 2.00000
27 -9.9474 2.00000
28 -9.7774 2.00000
29 -9.7388 2.00000
30 -9.4714 2.00000
31 -9.4206 2.00000
32 -9.3191 2.00000
33 -9.2546 2.00000
34 -9.1073 2.00000
35 -9.0884 2.00000
36 -9.0658 2.00000
37 -8.9730 2.00000
38 -8.9299 2.00000
39 -8.8354 2.00000
40 -8.5951 2.00000
41 -8.5207 2.00000
42 -8.4359 2.00000
43 -8.3735 2.00000
44 -8.3319 2.00000
45 -8.1807 2.00000
46 -8.0478 2.00000
47 -7.6912 2.00000
48 -7.6862 2.00000
49 -7.6113 2.00000
50 -7.4382 2.00000
51 -7.3064 2.00000
52 -7.2456 2.00000
53 -7.1881 2.00000
54 -6.9846 2.00000
55 -6.7214 2.00000
56 -6.6234 2.00000
57 -6.5494 2.00000
58 -6.5139 2.00000
59 -6.4496 2.00000
60 -6.4009 2.00000
61 -6.2496 2.00000
62 -6.1399 2.00000
63 -6.0187 2.00000
64 -5.9575 2.00000
65 -5.8622 2.00000
66 -5.7868 2.00000
67 -5.7761 2.00000
68 -5.6567 2.00000
69 -5.5935 2.00000
70 -5.5306 2.00000
71 -5.4595 2.00000
72 -5.2885 2.00000
73 -5.1997 2.00000
74 -5.1540 2.00000
75 -5.1217 2.00000
76 -5.0373 2.00000
77 -4.9119 2.00000
78 -4.7805 2.00000
79 -4.6899 2.00000
80 -4.6663 2.00000
81 -4.5854 2.00000
82 -4.5467 2.00000
83 -4.4941 2.00000
84 -4.4648 2.00000
85 -4.4582 2.00000
86 -4.4359 2.00000
87 -4.3844 2.00000
88 -4.3448 2.00000
89 -4.3045 2.00000
90 -4.2021 2.00000
91 -4.1911 2.00000
92 -4.1446 2.00000
93 -4.0599 2.00000
94 -4.0056 2.00000
95 -3.9564 2.00000
96 -3.9334 2.00000
97 -3.8827 2.00000
98 -3.7411 2.00000
99 -3.7060 2.00000
100 -3.6665 2.00000
101 -3.6278 2.00000
102 -3.5657 2.00000
103 -3.5410 2.00000
104 -3.5000 2.00000
105 -3.4175 2.00000
106 -3.3994 2.00000
107 -3.3880 2.00000
108 -3.3613 2.00000
109 -3.2956 2.00000
110 -3.2331 2.00000
111 -3.2087 2.00000
112 -3.0567 2.00000
113 -2.9842 2.00000
114 -2.9084 2.00000
115 -2.8660 2.00000
116 -2.8550 2.00000
117 -2.7638 2.00000
118 -2.7333 2.00000
119 -2.6594 2.00000
120 -2.6438 2.00000
121 -2.6427 2.00000
122 -2.6097 2.00000
123 -2.5588 2.00000
124 -2.5417 2.00000
125 -2.4180 2.00000
126 -2.2894 2.00000
127 -2.2394 2.00000
128 -2.1132 2.00000
129 -1.8998 2.00000
130 -1.7701 2.00000
131 -1.6981 2.00000
132 -1.6415 2.00000
133 -1.5780 2.00000
134 -1.4549 2.00000
135 -1.4084 2.00000
136 -1.2913 2.00000
137 -1.2550 2.00000
138 -1.2014 2.00000
139 -1.0815 2.00000
140 -1.0354 2.00000
141 -1.0103 2.00000
142 -0.9530 2.00000
143 -0.8956 2.00000
144 -0.7968 2.00000
145 -0.6828 2.00000
146 -0.6289 2.00000
147 -0.5204 2.00000
148 -0.3061 2.00000
149 -0.2675 2.00000
150 -0.0444 2.00000
151 0.3138 2.00530
152 0.5358 2.07062
153 0.9313 0.02905
154 1.0061 -0.06935
155 1.1946 -0.01145
156 1.5056 -0.00000
157 1.7306 -0.00000
158 1.8031 -0.00000
159 1.8552 -0.00000
160 1.9568 -0.00000
161 2.0040 -0.00000
162 2.0848 -0.00000
163 2.1594 -0.00000
164 2.2016 -0.00000
165 2.3231 -0.00000
166 2.4015 -0.00000
167 2.5232 -0.00000
168 2.6261 -0.00000
169 2.7055 -0.00000
170 2.7766 -0.00000
171 2.8210 -0.00000
172 2.9287 -0.00000
173 3.0402 -0.00000
174 3.1940 -0.00000
175 3.2560 -0.00000
176 3.3214 -0.00000
177 3.4378 -0.00000
178 3.5040 -0.00000
179 3.5697 -0.00000
180 3.6611 -0.00000
181 3.7157 -0.00000
182 3.7467 -0.00000
183 3.7719 -0.00000
184 3.8123 -0.00000
185 3.8950 -0.00000
186 3.9880 -0.00000
187 4.0263 -0.00000
188 4.0989 -0.00000
189 4.1397 -0.00000
190 4.1815 -0.00000
191 4.2189 -0.00000
192 4.2531 -0.00000
193 4.3704 -0.00000
194 4.4357 -0.00000
195 4.4795 -0.00000
196 4.5739 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9191 2.00000
2 -20.8251 2.00000
3 -20.7814 2.00000
4 -20.6847 2.00000
5 -20.6424 2.00000
6 -20.5573 2.00000
7 -20.4751 2.00000
8 -20.3402 2.00000
9 -20.2607 2.00000
10 -20.2145 2.00000
11 -20.1825 2.00000
12 -20.0172 2.00000
13 -19.9077 2.00000
14 -19.8013 2.00000
15 -19.5977 2.00000
16 -16.3398 2.00000
17 -16.1903 2.00000
18 -15.7117 2.00000
19 -15.5508 2.00000
20 -13.0584 2.00000
21 -12.0435 2.00000
22 -10.6516 2.00000
23 -10.6349 2.00000
24 -10.5035 2.00000
25 -10.2593 2.00000
26 -10.2159 2.00000
27 -10.0911 2.00000
28 -9.9300 2.00000
29 -9.7512 2.00000
30 -9.6671 2.00000
31 -9.5019 2.00000
32 -9.4299 2.00000
33 -9.3311 2.00000
34 -9.2472 2.00000
35 -9.1941 2.00000
36 -9.1407 2.00000
37 -9.0348 2.00000
38 -8.9255 2.00000
39 -8.9054 2.00000
40 -8.7723 2.00000
41 -8.6293 2.00000
42 -8.5348 2.00000
43 -8.4142 2.00000
44 -8.2962 2.00000
45 -8.0864 2.00000
46 -8.0014 2.00000
47 -7.8419 2.00000
48 -7.5868 2.00000
49 -7.4446 2.00000
50 -7.3921 2.00000
51 -7.3556 2.00000
52 -7.2507 2.00000
53 -7.0569 2.00000
54 -6.9822 2.00000
55 -6.7550 2.00000
56 -6.6689 2.00000
57 -6.5104 2.00000
58 -6.3680 2.00000
59 -6.3214 2.00000
60 -6.0955 2.00000
61 -6.0160 2.00000
62 -5.9694 2.00000
63 -5.9298 2.00000
64 -5.7634 2.00000
65 -5.7108 2.00000
66 -5.5600 2.00000
67 -5.5430 2.00000
68 -5.5036 2.00000
69 -5.3879 2.00000
70 -5.3711 2.00000
71 -5.2505 2.00000
72 -5.2245 2.00000
73 -5.0833 2.00000
74 -5.0042 2.00000
75 -4.8745 2.00000
76 -4.8504 2.00000
77 -4.7718 2.00000
78 -4.6997 2.00000
79 -4.6750 2.00000
80 -4.5980 2.00000
81 -4.5791 2.00000
82 -4.5269 2.00000
83 -4.4771 2.00000
84 -4.4619 2.00000
85 -4.4390 2.00000
86 -4.4079 2.00000
87 -4.3398 2.00000
88 -4.2994 2.00000
89 -4.2879 2.00000
90 -4.2672 2.00000
91 -4.1811 2.00000
92 -4.1491 2.00000
93 -4.0526 2.00000
94 -4.0266 2.00000
95 -4.0070 2.00000
96 -3.9701 2.00000
97 -3.8916 2.00000
98 -3.8667 2.00000
99 -3.8156 2.00000
100 -3.7833 2.00000
101 -3.7248 2.00000
102 -3.6803 2.00000
103 -3.6290 2.00000
104 -3.5512 2.00000
105 -3.4934 2.00000
106 -3.4748 2.00000
107 -3.3735 2.00000
108 -3.3404 2.00000
109 -3.3011 2.00000
110 -3.2953 2.00000
111 -3.1912 2.00000
112 -3.1061 2.00000
113 -3.0539 2.00000
114 -3.0130 2.00000
115 -2.9580 2.00000
116 -2.8537 2.00000
117 -2.8264 2.00000
118 -2.8258 2.00000
119 -2.7885 2.00000
120 -2.5979 2.00000
121 -2.5732 2.00000
122 -2.5539 2.00000
123 -2.5017 2.00000
124 -2.4482 2.00000
125 -2.4235 2.00000
126 -2.3740 2.00000
127 -2.3269 2.00000
128 -2.2964 2.00000
129 -2.2159 2.00000
130 -2.1154 2.00000
131 -2.0975 2.00000
132 -2.0074 2.00000
133 -1.8938 2.00000
134 -1.8275 2.00000
135 -1.7581 2.00000
136 -1.6600 2.00000
137 -1.5501 2.00000
138 -1.5248 2.00000
139 -1.3329 2.00000
140 -1.2485 2.00000
141 -1.2379 2.00000
142 -1.1009 2.00000
143 -1.0195 2.00000
144 -0.9607 2.00000
145 -0.9092 2.00000
146 -0.8373 2.00000
147 -0.7733 2.00000
148 -0.6827 2.00000
149 -0.5820 2.00000
150 -0.4124 2.00000
151 -0.2320 2.00000
152 0.0774 2.00001
153 0.5699 2.05490
154 1.0375 -0.06876
155 1.3899 -0.00012
156 1.5896 -0.00000
157 1.6674 -0.00000
158 1.7858 -0.00000
159 2.1134 -0.00000
160 2.1944 -0.00000
161 2.3434 -0.00000
162 2.5621 -0.00000
163 2.7096 -0.00000
164 2.7420 -0.00000
165 2.8650 -0.00000
166 2.9838 -0.00000
167 3.0973 -0.00000
168 3.1408 -0.00000
169 3.2235 -0.00000
170 3.3171 -0.00000
171 3.3623 -0.00000
172 3.4035 -0.00000
173 3.4559 -0.00000
174 3.5355 -0.00000
175 3.6724 -0.00000
176 3.6800 -0.00000
177 3.6998 -0.00000
178 3.7602 -0.00000
179 3.8931 -0.00000
180 3.9091 -0.00000
181 3.9730 -0.00000
182 4.0939 -0.00000
183 4.1418 -0.00000
184 4.1959 -0.00000
185 4.2292 -0.00000
186 4.3483 -0.00000
187 4.4046 -0.00000
188 4.4602 -0.00000
189 4.4991 -0.00000
190 4.5311 -0.00000
191 4.5415 -0.00000
192 4.6127 -0.00000
193 4.6535 -0.00000
194 4.7418 -0.00000
195 4.7826 -0.00000
196 4.8240 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9196 2.00000
2 -20.8296 2.00000
3 -20.8037 2.00000
4 -20.6532 2.00000
5 -20.6348 2.00000
6 -20.5721 2.00000
7 -20.4778 2.00000
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10 -20.2021 2.00000
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12 -20.0166 2.00000
13 -19.9091 2.00000
14 -19.8123 2.00000
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20 -13.0577 2.00000
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22 -11.0407 2.00000
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24 -10.6001 2.00000
25 -10.2905 2.00000
26 -10.1785 2.00000
27 -9.9137 2.00000
28 -9.8847 2.00000
29 -9.5739 2.00000
30 -9.4968 2.00000
31 -9.3225 2.00000
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33 -9.2057 2.00000
34 -9.1554 2.00000
35 -9.0813 2.00000
36 -9.0580 2.00000
37 -9.0269 2.00000
38 -8.8825 2.00000
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42 -8.4929 2.00000
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51 -7.3994 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25503.44503-30892.10965 26010.48396 54.80129 216.11977 -102.69911
Hartree 29476.12497-26122.27700 29451.30008 40.30400 64.12468 -53.88977
E(xc) -1156.63690 -1154.55282 -1154.08188 0.09435 0.65520 -0.11618
Local -59148.98463 52960.91276-59525.22139 -85.28933 -241.24347 153.46548
n-local 1434.42271 1429.87817 1425.26812 -0.31074 2.95782 -2.53804
augment -205.25763 -210.63901 -209.82200 -0.17210 -2.08025 1.50441
Kinetic 3980.64872 3844.68877 3876.94079 -9.46077 -40.18767 6.07427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1227642 -14.7382924 4.2281670 -0.0332930 0.3460785 1.8010561
in kB 9.9963601 -11.2270003 3.2208367 -0.0253612 0.2636278 1.3719675
external PRESSURE = 0.6633988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.381E+02 0.612E+03 -.393E+02 0.693E+02 -.631E+03 0.392E+02 -.311E+02 0.191E+02 0.472E-01 -.829E-02 -.283E-02 -.180E-01
-.322E+02 0.538E+03 -.255E+02 0.647E+02 -.548E+03 0.308E+02 -.325E+02 0.960E+01 -.533E+01 0.110E-02 -.635E-03 -.198E-02
-.708E+02 0.617E+03 0.442E+02 0.103E+03 -.633E+03 -.358E+02 -.322E+02 0.166E+02 -.814E+01 -.164E-01 0.986E-02 -.930E-02
0.541E+01 0.563E+03 -.121E+02 -.165E+02 -.550E+03 0.408E+02 0.110E+02 -.128E+02 -.287E+02 0.428E-02 -.899E-02 0.735E-02
0.721E+01 0.613E+03 -.884E+02 -.798E+01 -.639E+03 0.112E+03 0.715E+00 0.270E+02 -.234E+02 -.739E-02 0.617E-03 -.119E-01
0.376E+02 -.419E+03 0.296E+02 -.364E+02 0.418E+03 -.288E+02 -.109E+01 0.104E+01 -.835E+00 0.138E-03 0.209E-02 0.212E-02
-.481E+00 -.258E+03 0.136E+02 0.626E+00 0.258E+03 -.137E+02 -.152E+00 0.117E+00 0.990E-01 0.974E-04 -.963E-03 -.594E-05
0.525E+02 -.647E+02 0.114E+02 -.579E+02 0.650E+02 -.122E+02 0.542E+01 -.254E+00 0.791E+00 0.809E-04 -.338E-03 -.307E-04
0.459E+02 -.914E+02 0.397E+02 -.501E+02 0.900E+02 -.428E+02 0.421E+01 0.141E+01 0.309E+01 -.446E-03 0.555E-03 -.267E-03
-.211E+02 -.859E+02 0.112E+02 0.233E+02 0.908E+02 -.121E+02 -.219E+01 -.494E+01 0.937E+00 -.203E-04 -.597E-03 0.718E-04
0.900E+01 -.152E+03 0.300E+01 -.891E+01 0.158E+03 -.290E+01 -.928E-01 -.543E+01 -.103E+00 0.969E-04 0.763E-03 0.318E-03
-.221E+02 -.475E+02 0.394E+02 0.243E+02 0.438E+02 -.429E+02 -.221E+01 0.368E+01 0.348E+01 0.905E-04 -.391E-03 -.159E-03
-.108E+02 -.596E+02 -.486E+02 0.119E+02 0.581E+02 0.538E+02 -.109E+01 0.150E+01 -.517E+01 0.618E-04 -.304E-03 0.563E-04
-.299E+02 -.586E+02 -.461E+02 0.350E+02 0.591E+02 0.520E+02 -.511E+01 -.537E+00 -.590E+01 0.250E-04 0.652E-03 0.995E-04
-.300E+02 -.864E+02 0.507E+02 0.345E+02 0.874E+02 -.568E+02 -.449E+01 -.985E+00 0.617E+01 -.166E-04 0.986E-03 -.736E-04
0.313E+02 -.894E+02 -.554E+02 -.352E+02 0.900E+02 0.622E+02 0.391E+01 -.569E+00 -.683E+01 -.211E-03 0.931E-03 0.188E-03
0.251E+01 -.153E+03 -.247E+02 -.424E+01 0.160E+03 0.280E+02 0.172E+01 -.699E+01 -.331E+01 -.145E-03 0.110E-02 -.107E-03
-.503E+02 -.755E+02 -.286E+02 0.564E+02 0.759E+02 0.332E+02 -.605E+01 -.459E+00 -.451E+01 0.393E-03 0.886E-03 0.113E-03
0.265E+01 0.513E-01 -.704E+02 -.293E+01 0.144E+00 0.771E+02 0.281E+00 -.156E+00 -.673E+01 0.204E-04 -.215E-03 -.488E-03
0.124E+02 0.175E+03 0.384E+02 -.138E+02 -.182E+03 -.423E+02 0.146E+01 0.709E+01 0.378E+01 -.241E-03 0.675E-03 0.991E-04
-.183E+02 0.951E+02 0.635E+02 0.222E+02 -.951E+02 -.708E+02 -.373E+01 -.234E-01 0.702E+01 -.526E-03 0.893E-03 0.106E-02
0.625E+02 0.120E+03 0.816E+01 -.702E+02 -.122E+03 -.103E+02 0.764E+01 0.207E+01 0.203E+01 0.755E-03 0.675E-03 -.948E-03
0.526E+02 0.111E+03 -.358E+02 -.587E+02 -.113E+03 0.400E+02 0.619E+01 0.216E+01 -.441E+01 0.645E-03 0.500E-03 -.733E-03
0.512E+02 0.125E+03 0.414E+02 -.579E+02 -.128E+03 -.462E+02 0.654E+01 0.246E+01 0.449E+01 0.407E-03 0.126E-02 0.817E-03
-.278E+02 0.173E+03 0.304E+02 0.305E+02 -.181E+03 -.336E+02 -.268E+01 0.724E+01 0.295E+01 -.147E-03 0.178E-02 0.608E-03
-.825E+01 0.960E+02 0.560E+02 0.101E+02 -.960E+02 -.634E+02 -.190E+01 0.102E+00 0.737E+01 -.339E-03 0.253E-03 -.554E-03
-.118E+03 -.725E+03 -.144E+03 0.120E+03 0.725E+03 0.146E+03 -.215E+01 -.649E+00 -.185E+01 -.257E-02 0.421E-02 0.111E-03
-.776E+00 -.757E+03 0.172E+03 0.361E+00 0.758E+03 -.175E+03 0.421E+00 -.121E+01 0.266E+01 0.869E-03 0.410E-02 -.132E-02
0.122E+03 -.766E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.235E+01 -.122E+01 -.120E+01 0.242E-02 0.167E-02 0.172E-02
-.128E+03 -.728E+03 -.413E+02 0.130E+03 0.729E+03 0.427E+02 -.241E+01 -.111E+01 -.134E+01 -.255E-02 0.253E-02 0.399E-03
-----------------------------------------------------------------------------------------------
0.181E+02 -.367E+02 0.397E+02 -.284E-13 0.171E-11 -.711E-13 -.180E+02 0.367E+02 -.397E+02 -.274E-01 0.493E-01 -.508E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11569 11.78025 0.68474 0.008900 0.040107 0.012524
0.02195 13.69559 4.77971 -0.011520 -0.003358 0.013470
1.91261 11.77382 2.17004 -0.001423 -0.026224 -0.004994
1.91395 13.78467 3.42402 -0.010173 0.031444 -0.047883
0.00000 6.00516 4.68704 -0.223584 -0.548103 1.065268
1.91578 6.00516 3.44091 0.022726 -0.401320 -0.735976
0.00000 7.85188 0.68394 0.070334 -0.491964 -0.763152
1.91578 7.85188 2.02538 -0.294354 0.476247 -0.083070
0.00000 9.78944 4.73287 0.164718 -0.291176 0.043492
1.91578 9.78944 3.39507 0.166779 -0.273741 0.024997
0.03923 11.72399 6.04900 -0.005302 -0.004096 0.012594
0.02634 13.84755 10.20379 0.004659 0.021498 0.016238
1.92765 11.79172 7.48073 -0.010405 -0.023562 0.005422
1.88174 13.80213 8.81107 0.009146 0.009883 -0.009842
1.91578 6.00516 8.85954 -0.612508 0.489753 0.132928
0.00000 7.85188 6.10257 -0.028737 0.308867 -0.195115
1.91578 7.85188 7.44401 0.262397 0.224261 -0.194496
0.00000 9.78944 10.15150 0.427740 -0.298310 0.719159
1.91578 9.78944 8.81370 -0.029579 0.045389 -0.329427
3.73823 11.71973 0.73162 -0.004675 -0.010443 0.001289
3.88177 13.76426 4.68271 -0.002111 0.004091 -0.014650
5.78926 11.72181 2.05603 -0.009129 0.004096 0.005221
5.81060 13.65889 3.36928 0.021583 0.008430 0.006007
3.83155 6.00516 4.68704 -0.199269 0.685739 1.263299
5.74733 6.00516 3.44091 0.224263 -0.505585 -0.617994
3.83155 7.85188 0.68394 -0.040394 0.342191 -0.138305
5.74733 7.85188 2.02538 0.153349 0.372374 -0.194444
3.83155 9.78944 4.73287 -0.152011 -0.566698 0.245160
5.74733 9.78944 3.39507 -0.182522 -0.057298 -0.006242
3.78489 11.78050 6.00841 -0.001959 -0.019520 0.006853
3.72535 13.75057 10.25340 -0.012139 -0.082056 -0.087652
5.72180 11.67568 7.26678 0.016100 -0.002731 0.002471
5.71363 13.31185 9.03510 -0.004329 -0.022247 0.040470
3.83155 6.00516 10.10567 0.107566 -0.850017 1.203359
5.74733 6.00516 8.85954 1.029363 0.447962 -0.482002
5.74733 7.85188 7.44401 -0.185904 -0.146709 -0.015667
3.83155 9.78944 10.15150 -0.371694 -0.236870 0.390124
5.74733 9.78944 8.81370 -0.051368 0.370560 -0.701941
2.08864 16.85158 7.92873 -0.033093 -0.027793 0.045018
3.96223 16.84544 5.42500 -0.065014 -0.032086 0.019182
1.85098 15.21900 7.84539 0.009056 -0.014469 0.021019
4.01976 15.22221 5.53407 0.015318 0.049383 0.021547
7.52115 15.00733 5.80635 -0.004461 0.002347 -0.000159
1.73265 15.15802 2.50722 0.020091 -0.017866 -0.000055
0.09009 15.29208 0.17341 -0.016892 -0.007942 0.019947
5.82993 15.01169 2.29074 0.006750 -0.011851 -0.033248
3.69723 15.02228 0.50889 -0.071271 0.085794 0.026120
5.78694 11.77076 9.82082 -0.007806 -0.061556 0.002348
-0.11217 4.59241 5.69909 -0.004827 0.146068 0.033687
2.09107 4.53551 2.62837 -0.144768 0.110726 0.142897
1.75914 4.47451 8.18942 0.108475 0.105352 -0.020337
3.89737 5.00431 6.00298 0.029916 -0.074798 -0.037402
5.79236 4.46088 2.74745 0.208447 0.180980 0.179840
3.84819 4.62311 0.32366 -0.146085 0.229567 0.111538
6.28125 4.53669 8.26175 -0.068841 0.052454 0.005377
2.40583 17.48449 6.21135 0.019475 0.009340 -0.053343
3.96186 21.27941 5.07643 -0.007053 0.009455 0.006667
2.87686 21.32783 4.92051 -0.008248 0.003062 -0.003155
1.54891 17.18355 5.58166 0.013730 0.006065 0.001517
4.39928 22.26790 4.88969 -0.000324 0.002487 -0.003259
2.43358 18.58547 6.23917 0.002902 -0.008084 -0.004901
4.39955 20.54817 4.38625 0.001655 0.004632 -0.002880
4.17426 20.97870 6.10987 0.005103 -0.000722 0.006165
0.51463 15.05242 6.53796 -0.002768 -0.004425 -0.009795
2.32818 15.25820 1.72223 -0.015621 -0.006293 0.020207
7.25179 15.33689 1.01964 0.014632 -0.015742 -0.033983
5.61157 15.86771 2.72293 -0.003055 0.003281 0.026058
4.49900 15.05824 1.09240 0.072180 0.001002 0.050188
5.74626 11.80707 10.82012 -0.000977 0.038556 -0.022954
7.37570 3.75587 5.22685 0.021193 0.145041 -0.101472
2.55843 4.56769 1.76521 0.116646 -0.053550 -0.203973
0.83969 4.25069 7.94822 -0.124655 -0.101594 -0.140549
3.10480 4.75366 6.53359 0.055445 0.095231 -0.156573
5.01494 4.19433 2.23002 -0.178443 0.066341 -0.263079
4.16547 3.78074 10.79300 -0.056272 0.024028 -0.209328
6.53114 4.54910 7.30047 -0.045223 0.031356 -0.026447
3.64738 17.30671 9.17010 0.026012 0.001035 0.016933
4.02517 17.43951 3.42760 0.006543 0.017970 -0.015626
0.43131 17.76912 8.70684 -0.005727 -0.000986 -0.004310
5.61440 17.70501 6.25455 0.013320 -0.002661 0.003080
-----------------------------------------------------------------------------------
total drift: 0.022775 0.081843 -0.005585
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0719362046 eV
energy without entropy= -426.1138968854 energy(sigma->0) = -426.08592310
d Force = 0.2812317E-02[ 0.294E-04, 0.560E-02] d Energy = 0.2715352E-02 0.970E-04
d Force =-0.1250033E+01[-0.125E+01,-0.125E+01] d Ewald =-0.1250122E+01 0.890E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5050361E-02 (-0.8732456E-01)
number of electron 305.0000047 magnetization
augmentation part -2.5688267 magnetization
free energy = -0.426076983642E+03 energy without entropy= -0.426118970542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2593299E-02 (-0.2790186E-02)
number of electron 305.0000047 magnetization
augmentation part -2.5689582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9240
0.9240
free energy = -0.426079576941E+03 energy without entropy= -0.426121618130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1814916E-04 (-0.5464104E-04)
number of electron 305.0000047 magnetization
augmentation part -2.5684365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
1.0792 1.5954
free energy = -0.426079558792E+03 energy without entropy= -0.426121626253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2586704E-04 (-0.3452502E-04)
number of electron 305.0000047 magnetization
augmentation part -2.5683896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
2.0424 0.9066 0.9066
free energy = -0.426079584659E+03 energy without entropy= -0.426121676301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1254070E-04 (-0.9640849E-05)
number of electron 305.0000047 magnetization
augmentation part -2.5685134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
2.4194 0.9089 1.0056 1.0056
free energy = -0.426079597200E+03 energy without entropy= -0.426121687204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5563230E-05 (-0.5151594E-05)
number of electron 305.0000047 magnetization
augmentation part -2.5685134 magnetization
free energy = -0.426079602763E+03 energy without entropy= -0.426121697550E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6410 2 -88.8200 3 -88.4227 4 -88.7476 5 -89.1423
6 -89.0737 7 -88.3514 8 -88.5580 9 -88.6272 10 -88.5215
11 -88.5262 12 -88.8102 13 -88.7706 14 -89.1977 15 -89.3681
16 -88.6831 17 -88.6980 18 -88.5438 19 -88.6656 20 -88.6724
21 -89.1204 22 -88.6939 23 -89.1046 24 -89.7439 25 -89.0945
26 -88.6065 27 -88.5893 28 -88.6072 29 -88.6436 30 -88.5848
31 -89.0139 32 -88.5594 33 -88.8145 34 -89.2471 35 -89.4015
36 -88.6026 37 -88.6092 38 -88.6804 39 -90.4652 40 -90.4775
41 -76.4586 42 -76.2418 43 -75.6488 44 -75.4016 45 -75.4922
46 -76.5514 47 -75.9281 48 -76.3766 49 -76.4248 50 -75.7947
51 -76.4172 52 -76.5099 53 -75.9381 54 -76.4488 55 -76.2277
56 -54.0335 57 -53.1158 58 -36.6730 59 -37.8316 60 -36.6575
61 -37.8684 62 -36.6144 63 -36.6534 64 -39.6046 65 -39.0421
66 -39.3038 67 -40.3829 68 -39.5682 69 -40.2707 70 -40.5168
71 -39.6055 72 -40.2789 73 -40.2082 74 -40.0186 75 -40.6222
76 -39.8418 77 -95.9697 78 -96.2059 79 -95.8738 80 -95.9141
E-fermi : 0.7772 XC(G=0): -5.7000 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9157 2.00000
2 -20.8362 2.00000
3 -20.7988 2.00000
4 -20.6446 2.00000
5 -20.6319 2.00000
6 -20.5695 2.00000
7 -20.4670 2.00000
8 -20.3462 2.00000
9 -20.2629 2.00000
10 -20.2037 2.00000
11 -20.1855 2.00000
12 -20.0057 2.00000
13 -19.9115 2.00000
14 -19.8275 2.00000
15 -19.6060 2.00000
16 -16.3596 2.00000
17 -16.1916 2.00000
18 -15.6782 2.00000
19 -15.5820 2.00000
20 -13.0522 2.00000
21 -12.0445 2.00000
22 -11.0742 2.00000
23 -10.6417 2.00000
24 -10.5984 2.00000
25 -10.3378 2.00000
26 -10.0945 2.00000
27 -9.9430 2.00000
28 -9.7758 2.00000
29 -9.7370 2.00000
30 -9.4720 2.00000
31 -9.4182 2.00000
32 -9.3171 2.00000
33 -9.2525 2.00000
34 -9.1071 2.00000
35 -9.0895 2.00000
36 -9.0620 2.00000
37 -8.9708 2.00000
38 -8.9214 2.00000
39 -8.8347 2.00000
40 -8.5935 2.00000
41 -8.5230 2.00000
42 -8.4376 2.00000
43 -8.3751 2.00000
44 -8.3349 2.00000
45 -8.1791 2.00000
46 -8.0487 2.00000
47 -7.6911 2.00000
48 -7.6865 2.00000
49 -7.6139 2.00000
50 -7.4375 2.00000
51 -7.3072 2.00000
52 -7.2452 2.00000
53 -7.1875 2.00000
54 -6.9846 2.00000
55 -6.7218 2.00000
56 -6.6225 2.00000
57 -6.5488 2.00000
58 -6.5136 2.00000
59 -6.4491 2.00000
60 -6.4004 2.00000
61 -6.2496 2.00000
62 -6.1388 2.00000
63 -6.0184 2.00000
64 -5.9556 2.00000
65 -5.8621 2.00000
66 -5.7844 2.00000
67 -5.7751 2.00000
68 -5.6560 2.00000
69 -5.5932 2.00000
70 -5.5317 2.00000
71 -5.4578 2.00000
72 -5.2875 2.00000
73 -5.1999 2.00000
74 -5.1538 2.00000
75 -5.1218 2.00000
76 -5.0377 2.00000
77 -4.9117 2.00000
78 -4.7791 2.00000
79 -4.6913 2.00000
80 -4.6651 2.00000
81 -4.5850 2.00000
82 -4.5474 2.00000
83 -4.4957 2.00000
84 -4.4668 2.00000
85 -4.4598 2.00000
86 -4.4374 2.00000
87 -4.3866 2.00000
88 -4.3430 2.00000
89 -4.3076 2.00000
90 -4.2035 2.00000
91 -4.1933 2.00000
92 -4.1460 2.00000
93 -4.0626 2.00000
94 -4.0066 2.00000
95 -3.9556 2.00000
96 -3.9311 2.00000
97 -3.8848 2.00000
98 -3.7416 2.00000
99 -3.7090 2.00000
100 -3.6672 2.00000
101 -3.6305 2.00000
102 -3.5673 2.00000
103 -3.5411 2.00000
104 -3.5030 2.00000
105 -3.4185 2.00000
106 -3.4032 2.00000
107 -3.3868 2.00000
108 -3.3633 2.00000
109 -3.2956 2.00000
110 -3.2361 2.00000
111 -3.2096 2.00000
112 -3.0594 2.00000
113 -2.9856 2.00000
114 -2.9112 2.00000
115 -2.8647 2.00000
116 -2.8561 2.00000
117 -2.7663 2.00000
118 -2.7340 2.00000
119 -2.6611 2.00000
120 -2.6492 2.00000
121 -2.6417 2.00000
122 -2.6094 2.00000
123 -2.5590 2.00000
124 -2.5426 2.00000
125 -2.4185 2.00000
126 -2.2882 2.00000
127 -2.2379 2.00000
128 -2.1116 2.00000
129 -1.8985 2.00000
130 -1.7687 2.00000
131 -1.6964 2.00000
132 -1.6396 2.00000
133 -1.5791 2.00000
134 -1.4555 2.00000
135 -1.4067 2.00000
136 -1.2891 2.00000
137 -1.2541 2.00000
138 -1.1989 2.00000
139 -1.0803 2.00000
140 -1.0340 2.00000
141 -1.0092 2.00000
142 -0.9507 2.00000
143 -0.8929 2.00000
144 -0.7935 2.00000
145 -0.6809 2.00000
146 -0.6265 2.00000
147 -0.5167 2.00000
148 -0.3049 2.00000
149 -0.2659 2.00000
150 -0.0433 2.00000
151 0.3144 2.00511
152 0.5376 2.07068
153 0.9343 0.02745
154 1.0071 -0.06900
155 1.1945 -0.01197
156 1.5073 -0.00000
157 1.7314 -0.00000
158 1.8040 -0.00000
159 1.8554 -0.00000
160 1.9595 -0.00000
161 2.0057 -0.00000
162 2.0870 -0.00000
163 2.1607 -0.00000
164 2.2030 -0.00000
165 2.3243 -0.00000
166 2.4039 -0.00000
167 2.5259 -0.00000
168 2.6284 -0.00000
169 2.7064 -0.00000
170 2.7802 -0.00000
171 2.8218 -0.00000
172 2.9304 -0.00000
173 3.0403 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25507.16150-30898.81149 26018.76970 55.31278 217.89775 -102.16828
Hartree 29481.21406-26127.87002 29457.10261 40.59588 64.13122 -54.01171
E(xc) -1156.63745 -1154.55611 -1154.06741 0.09507 0.65437 -0.10485
Local -59158.28577 52973.03791-59538.81180 -86.14337 -242.74947 153.35850
n-local 1434.48893 1429.94441 1425.37103 -0.29338 3.08999 -2.60279
augment -205.23220 -210.63027 -209.86441 -0.17399 -2.10575 1.48776
Kinetic 3980.96203 3844.91709 3876.33662 -9.49375 -40.51536 5.69614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0315905 -14.6079871 4.1968372 -0.1007529 0.4027573 1.6547655
in kB 9.9269078 -11.1277393 3.1969710 -0.0767493 0.3068032 1.2605295
external PRESSURE = 0.6653798 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.370E+02 0.138E+02 -.230E+02 0.378E+02 -.139E+02 0.233E+02 -.799E+00 0.869E-01 -.278E+00 0.670E-03 0.161E-03 0.391E-03
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-----------------------------------------------------------------------------------------------
0.180E+02 -.369E+02 0.400E+02 -.171E-12 0.227E-12 -.227E-12 -.179E+02 0.369E+02 -.399E+02 -.321E-01 0.531E-01 -.296E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11600 11.78116 0.68497 0.004594 0.028559 0.011430
0.02280 13.69554 4.78047 -0.035117 -0.017797 -0.007677
1.91285 11.77311 2.16996 -0.006746 -0.014688 -0.000548
1.91267 13.78497 3.42326 0.021299 0.006683 -0.021423
0.00000 6.00516 4.68704 -0.221727 -0.521587 1.048524
1.91578 6.00516 3.44091 0.017140 -0.395022 -0.737212
0.00000 7.85188 0.68394 0.070525 -0.490533 -0.761958
1.91578 7.85188 2.02538 -0.294485 0.476792 -0.081661
0.00000 9.78944 4.73287 0.164878 -0.289255 0.045424
1.91578 9.78944 3.39507 0.166303 -0.277339 0.026145
0.03901 11.72394 6.04955 0.001726 -0.006046 0.005821
0.02688 13.84819 10.20420 -0.009415 -0.015700 0.000207
1.92741 11.79162 7.48100 -0.010175 -0.026965 0.004754
1.88142 13.80126 8.81153 0.014253 0.036419 -0.028915
1.91578 6.00516 8.85954 -0.620724 0.455817 0.115687
0.00000 7.85188 6.10257 -0.029600 0.307936 -0.196123
1.91578 7.85188 7.44401 0.264258 0.226421 -0.193292
0.00000 9.78944 10.15150 0.428813 -0.296505 0.721085
1.91578 9.78944 8.81370 -0.029980 0.044012 -0.328673
3.73787 11.71921 0.73180 0.004444 -0.001648 -0.005513
3.88270 13.76536 4.68261 -0.029674 -0.028719 -0.024881
5.78918 11.72163 2.05627 -0.009717 0.010124 0.000641
5.81033 13.65945 3.36882 0.039257 -0.008938 0.021555
3.83155 6.00516 4.68704 -0.199702 0.683877 1.266329
5.74733 6.00516 3.44091 0.221798 -0.428874 -0.593097
3.83155 7.85188 0.68394 -0.042499 0.342392 -0.138736
5.74733 7.85188 2.02538 0.154317 0.375762 -0.190547
3.83155 9.78944 4.73287 -0.152590 -0.569803 0.243939
5.74733 9.78944 3.39507 -0.182642 -0.057390 -0.006806
3.78425 11.77962 6.00858 0.008928 -0.003850 0.004249
3.72510 13.75122 10.25301 -0.006334 -0.095226 -0.076659
5.72229 11.67556 7.26685 -0.000322 -0.001760 0.000267
5.71358 13.31195 9.03540 0.002303 -0.042473 0.041550
3.83155 6.00516 10.10567 0.103252 -0.866009 1.225474
5.74733 6.00516 8.85954 1.025260 0.447242 -0.478663
5.74733 7.85188 7.44401 -0.187394 -0.145591 -0.015745
3.83155 9.78944 10.15150 -0.372667 -0.239872 0.388179
5.74733 9.78944 8.81370 -0.050555 0.369929 -0.701265
2.08862 16.85233 7.93019 -0.032247 -0.057990 0.002909
3.96210 16.84512 5.42458 -0.071085 -0.020935 0.033082
1.85123 15.21925 7.84500 0.008336 -0.023166 0.038466
4.01983 15.22206 5.53408 0.018115 0.065224 0.028516
7.52086 15.00700 5.80617 -0.004629 0.012841 0.007851
1.73290 15.15765 2.50718 -0.001167 0.002545 0.000719
0.08964 15.29141 0.17351 -0.001228 0.020183 0.012370
5.82991 15.01146 2.29059 0.007627 0.000726 -0.042255
3.69722 15.02241 0.50920 -0.067039 0.085420 0.024605
5.78719 11.76871 9.81993 -0.011130 -0.018543 0.017656
-0.11224 4.59418 5.69851 -0.010567 0.112303 0.052415
2.08828 4.53660 2.62695 -0.121081 0.102199 0.102499
1.75876 4.47454 8.18527 0.042692 0.118551 -0.021259
3.89693 5.00300 6.00206 0.046763 -0.066139 -0.050070
5.78944 4.46626 2.74542 0.140536 0.069205 0.099807
3.84744 4.62244 0.32761 -0.116651 0.203506 0.058001
6.27757 4.53631 8.26016 -0.067646 0.045598 0.011194
2.40569 17.48441 6.21170 0.013808 0.014329 -0.058038
3.96160 21.27988 5.07663 -0.005334 0.010836 0.006284
2.87648 21.32818 4.92064 -0.004016 0.002972 -0.001691
1.54853 17.18343 5.58147 0.023882 0.009957 0.013263
4.39908 22.26848 4.88970 -0.003064 -0.001435 -0.001687
2.43358 18.58577 6.23914 0.002902 -0.018424 -0.006848
4.39942 20.54877 4.38623 -0.000122 0.006264 -0.000919
4.17439 20.97902 6.11009 0.003049 0.001119 0.001536
0.51426 15.05203 6.53772 0.001522 0.000624 -0.003341
2.32784 15.25796 1.72253 -0.000986 -0.003076 0.001283
7.25180 15.33633 1.01923 0.000447 -0.012327 -0.009233
5.61186 15.86736 2.72302 -0.003321 0.006402 0.024621
4.49925 15.05812 1.09256 0.067811 0.000426 0.047329
5.74631 11.80754 10.81959 -0.000390 0.029826 -0.034828
7.37240 3.75739 5.22788 0.025356 0.146143 -0.102506
2.55736 4.56839 1.76343 0.096240 -0.055753 -0.161650
0.83805 4.25564 7.93734 -0.049280 -0.083046 -0.121556
3.10486 4.75257 6.53270 0.037543 0.089908 -0.143352
5.01576 4.20391 2.21650 -0.103985 0.095399 -0.219289
4.15885 3.77905 10.79066 -0.079757 0.072141 -0.179423
6.52400 4.54736 7.29836 -0.040008 0.036346 -0.028388
3.64727 17.30669 9.17011 0.038565 0.006318 0.029540
4.02530 17.43977 3.42747 0.005940 0.017022 -0.015970
0.43156 17.76873 8.70687 -0.021350 0.008770 0.005852
5.61414 17.70470 6.25485 0.013666 -0.002645 0.000638
-----------------------------------------------------------------------------------
total drift: 0.029280 0.075038 0.009459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0796027632 eV
energy without entropy= -426.1216975500 energy(sigma->0) = -426.09363436
d Force = 0.7642226E-02[ 0.675E-02, 0.853E-02] d Energy = 0.7666559E-02-0.243E-04
d Force =-0.5300442E+01[-0.529E+01,-0.531E+01] d Ewald =-0.5300400E+01-0.419E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007667 1 .order -0.007642 -0.008535 -0.006750
(g-gl).g = 0.368E-01 g.g = 0.346E-01 gl.gl = 0.332E-01
g(Force) = 0.346E-01 g(Stress)= 0.000E+00 ortho = 0.925E-04
gamma = 1.10915
trial = 0.24591
opt step = 0.98364 (harmonic = 1.17601) maximal distance =0.03834756
next E = -426.092344 (d E = -0.02041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1111493E-01 (-0.7837305E+00)
number of electron 305.0000027 magnetization
augmentation part -2.5713309 magnetization
free energy = -0.426068482269E+03 energy without entropy= -0.426110682904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2314087E-01 (-0.2499893E-01)
number of electron 305.0000026 magnetization
augmentation part -2.5722487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
0.9171
free energy = -0.426091623138E+03 energy without entropy= -0.426133960893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2017275E-03 (-0.5154126E-03)
number of electron 305.0000026 magnetization
augmentation part -2.5705896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
1.0933 1.5214
free energy = -0.426091421410E+03 energy without entropy= -0.426133851834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1395099E-03 (-0.2982332E-03)
number of electron 305.0000026 magnetization
augmentation part -2.5713484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.0390 0.9075 0.9075
free energy = -0.426091560920E+03 energy without entropy= -0.426134054359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1012176E-03 (-0.8595671E-04)
number of electron 305.0000026 magnetization
augmentation part -2.5715862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.4234 0.9122 1.0015 1.0015
free energy = -0.426091662138E+03 energy without entropy= -0.426134156127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2003722E-04 (-0.4528292E-04)
number of electron 305.0000026 magnetization
augmentation part -2.5710295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.4119 0.9246 0.9246 1.0075 1.0075
free energy = -0.426091682175E+03 energy without entropy= -0.426134189493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9953044E-05 (-0.7634227E-05)
number of electron 305.0000026 magnetization
augmentation part -2.5710295 magnetization
free energy = -0.426091692128E+03 energy without entropy= -0.426134186498E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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6 -89.0586 7 -88.3483 8 -88.5506 9 -88.6243 10 -88.5165
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16 -88.6781 17 -88.6946 18 -88.5388 19 -88.6595 20 -88.6686
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26 -88.6046 27 -88.5804 28 -88.6005 29 -88.6379 30 -88.5817
31 -89.0191 32 -88.5555 33 -88.8196 34 -89.2558 35 -89.3964
36 -88.5984 37 -88.6038 38 -88.6750 39 -90.4600 40 -90.4805
41 -76.4342 42 -76.2521 43 -75.6521 44 -75.4158 45 -75.5169
46 -76.5632 47 -75.9327 48 -76.3773 49 -76.4425 50 -75.7744
51 -76.3941 52 -76.5013 53 -75.9486 54 -76.4631 55 -76.2238
56 -54.0296 57 -53.1212 58 -36.6741 59 -37.8121 60 -36.6570
61 -37.8522 62 -36.6154 63 -36.6541 64 -39.6064 65 -39.0770
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71 -39.5470 72 -40.1881 73 -40.2082 74 -39.9264 75 -40.5711
76 -39.8592 77 -95.9861 78 -96.2154 79 -95.8914 80 -95.9140
E-fermi : 0.7840 XC(G=0): -5.6981 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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29 -9.9142 2.00000
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149 -0.5226 2.00000
150 -0.3918 2.00000
151 -0.2121 2.00000
152 0.0897 2.00001
153 0.4029 2.02142
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155 1.4443 -0.00003
156 1.7653 -0.00000
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158 2.1389 -0.00000
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161 2.3870 -0.00000
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163 2.5504 -0.00000
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165 2.6794 -0.00000
166 2.7113 -0.00000
167 2.7877 -0.00000
168 2.9645 -0.00000
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176 3.6779 -0.00000
177 3.7398 -0.00000
178 3.8330 -0.00000
179 3.8804 -0.00000
180 3.9615 -0.00000
181 4.1153 -0.00000
182 4.1351 -0.00000
183 4.2160 -0.00000
184 4.2985 -0.00000
185 4.3693 -0.00000
186 4.4412 -0.00000
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188 4.5017 -0.00000
189 4.5535 -0.00000
190 4.6115 -0.00000
191 4.6729 -0.00000
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193 4.7725 -0.00000
194 4.8001 -0.00000
195 4.8437 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.044 26.573 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.573 37.084 0.000 -0.001 -0.003 0.000 -0.002 -0.005
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-0.004 -0.005 -0.000 0.001 7.966 -0.000 0.001 14.862
total augmentation occupancy for first ion, spin component: 1
5.346 -1.991 -0.001 0.199 -0.050 0.003 -0.059 0.024
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0.199 -0.134 0.010 2.747 0.148 -0.003 -0.607 -0.044
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0.003 -0.003 -0.601 -0.003 -0.006 0.140 0.001 0.002
-0.059 0.029 -0.003 -0.607 -0.044 0.001 0.144 0.014
0.024 -0.026 -0.006 -0.044 -0.645 0.002 0.014 0.158
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25518.28488-30918.96638 26043.59045 56.89878 223.01154 -100.68075
Hartree 29496.58800-26144.78579 29474.55106 41.49473 64.12626 -54.36360
E(xc) -1156.63442 -1154.56185 -1154.01822 0.09719 0.65133 -0.07032
Local -59186.29592 53009.59479-59579.59322 -88.77096 -247.10308 153.06335
n-local 1434.70267 1430.17530 1425.72161 -0.24388 3.47988 -2.79884
augment -205.16128 -210.61126 -209.99830 -0.17999 -2.17864 1.43972
Kinetic 3981.88445 3845.57112 3874.47363 -9.59130 -41.45189 4.58752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.7288829 -14.2235802 4.0874889 -0.2954261 0.5354015 1.1770853
in kB 9.6963181 -10.8349146 3.1136740 -0.2250430 0.4078459 0.8966532
external PRESSURE = 0.6583592 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.179E+02 0.953E+02 0.627E+02 0.217E+02 -.953E+02 -.696E+02 -.370E+01 -.675E-02 0.687E+01 -.817E-03 0.128E-02 0.349E-03
0.614E+02 0.118E+03 0.967E+01 -.687E+02 -.120E+03 -.119E+02 0.743E+01 0.185E+01 0.219E+01 0.530E-03 0.761E-03 -.136E-02
0.526E+02 0.111E+03 -.359E+02 -.588E+02 -.113E+03 0.403E+02 0.623E+01 0.217E+01 -.444E+01 0.403E-03 0.311E-03 -.515E-03
0.478E+02 0.123E+03 0.435E+02 -.538E+02 -.125E+03 -.482E+02 0.614E+01 0.222E+01 0.468E+01 0.167E-02 0.263E-02 0.129E-02
-.254E+02 0.173E+03 0.321E+02 0.277E+02 -.180E+03 -.352E+02 -.241E+01 0.708E+01 0.308E+01 0.124E-02 -.219E-02 -.954E-03
-.738E+01 0.967E+02 0.567E+02 0.916E+01 -.968E+02 -.642E+02 -.181E+01 0.143E+00 0.744E+01 -.816E-03 0.371E-03 -.630E-03
-.119E+03 -.725E+03 -.144E+03 0.121E+03 0.726E+03 0.146E+03 -.210E+01 -.623E+00 -.179E+01 -.229E-02 0.177E-02 0.376E-02
-.818E+00 -.757E+03 0.172E+03 0.408E+00 0.759E+03 -.174E+03 0.416E+00 -.122E+01 0.265E+01 0.548E-03 0.173E-02 -.577E-02
0.123E+03 -.767E+03 -.114E+03 -.125E+03 0.768E+03 0.115E+03 0.229E+01 -.117E+01 -.114E+01 0.289E-02 -.173E-02 0.559E-02
-.128E+03 -.728E+03 -.414E+02 0.130E+03 0.729E+03 0.428E+02 -.241E+01 -.111E+01 -.135E+01 -.658E-03 -.631E-03 0.400E-02
-----------------------------------------------------------------------------------------------
0.178E+02 -.376E+02 0.406E+02 -.114E-12 -.148E-11 -.568E-13 -.178E+02 0.375E+02 -.406E+02 -.522E-01 0.986E-01 -.426E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11692 11.78391 0.68565 -0.008017 -0.001056 0.002175
0.02536 13.69540 4.78275 -0.103576 -0.054967 -0.072450
1.91355 11.77097 2.16969 -0.022883 0.018383 0.013745
1.90884 13.78587 3.42097 0.118006 -0.076496 0.050661
0.00000 6.00516 4.68704 -0.215645 -0.441527 0.998354
1.91578 6.00516 3.44091 0.000719 -0.376520 -0.740113
0.00000 7.85188 0.68394 0.071500 -0.486477 -0.757551
1.91578 7.85188 2.02538 -0.294389 0.478130 -0.076929
0.00000 9.78944 4.73287 0.165799 -0.283773 0.051860
1.91578 9.78944 3.39507 0.165278 -0.288502 0.030297
0.03833 11.72379 6.05122 0.020636 -0.012429 -0.011829
0.02849 13.85011 10.20543 -0.054397 -0.121743 -0.045719
1.92670 11.79129 7.48182 -0.008595 -0.037666 0.004919
1.88045 13.79867 8.81290 0.026131 0.120192 -0.085093
1.91578 6.00516 8.85954 -0.645463 0.354868 0.064201
0.00000 7.85188 6.10257 -0.031724 0.304662 -0.198685
1.91578 7.85188 7.44401 0.270442 0.232760 -0.189154
0.00000 9.78944 10.15150 0.432251 -0.291315 0.727191
1.91578 9.78944 8.81370 -0.030735 0.039678 -0.325756
3.73678 11.71763 0.73235 0.030049 0.021770 -0.026381
3.88549 13.76864 4.68234 -0.113350 -0.128004 -0.057989
5.78894 11.72111 2.05698 -0.012000 0.026906 -0.012199
5.80952 13.66112 3.36745 0.087143 -0.067171 0.068926
3.83155 6.00516 4.68704 -0.200325 0.677778 1.276267
5.74733 6.00516 3.44091 0.215741 -0.191194 -0.512048
3.83155 7.85188 0.68394 -0.048385 0.342759 -0.139489
5.74733 7.85188 2.02538 0.157660 0.386001 -0.178025
3.83155 9.78944 4.73287 -0.153892 -0.579463 0.240902
5.74733 9.78944 3.39507 -0.182520 -0.058025 -0.007914
3.78233 11.77699 6.00910 0.045926 0.045628 -0.003213
3.72435 13.75316 10.25182 0.009364 -0.135520 -0.040866
5.72378 11.67523 7.26707 -0.044909 -0.001893 -0.003967
5.71342 13.31226 9.03630 0.021517 -0.098879 0.045345
3.83155 6.00516 10.10567 0.091606 -0.907089 1.288176
5.74733 6.00516 8.85954 1.013748 0.443215 -0.468736
5.74733 7.85188 7.44401 -0.191442 -0.142372 -0.015551
3.83155 9.78944 10.15150 -0.374982 -0.248915 0.382894
5.74733 9.78944 8.81370 -0.047633 0.367966 -0.698362
2.08859 16.85460 7.93459 -0.029005 -0.142467 -0.117243
3.96171 16.84416 5.42332 -0.088717 0.013792 0.073836
1.85196 15.22000 7.84382 0.006495 -0.051696 0.088118
4.02006 15.22162 5.53408 0.027939 0.111971 0.051779
7.52001 15.00601 5.80563 -0.006951 0.044475 0.031632
1.73364 15.15655 2.50707 -0.067193 0.065260 0.005726
0.08828 15.28942 0.17381 0.047546 0.104743 -0.010448
5.82986 15.01075 2.29013 0.010094 0.036494 -0.068316
3.69720 15.02281 0.51011 -0.056834 0.085339 0.021340
5.78794 11.76258 9.81723 -0.019989 0.107186 0.064655
-0.11244 4.59946 5.69676 -0.026958 0.007814 0.102593
2.07990 4.53987 2.62269 -0.057805 0.086007 -0.019826
1.75762 4.47462 8.17283 -0.166291 0.158666 -0.046913
3.89560 4.99906 5.99930 0.101735 -0.042710 -0.089723
5.78069 4.48238 2.73932 -0.094306 -0.260843 -0.179834
3.84519 4.62043 0.33949 -0.019951 0.094339 -0.120462
6.26653 4.53517 8.25540 -0.070358 0.021435 0.028164
2.40528 17.48419 6.21274 -0.002620 0.028821 -0.072887
3.96081 21.28129 5.07722 0.000647 0.015211 0.003296
2.87532 21.32924 4.92103 0.008930 0.002390 0.003328
1.54740 17.18306 5.58090 0.055165 0.021770 0.049082
4.39845 22.27022 4.88973 -0.010650 -0.013225 0.003620
2.43360 18.58665 6.23903 0.003429 -0.050171 -0.012209
4.39903 20.55057 4.38617 -0.004996 0.010621 0.005575
4.17477 20.97995 6.11077 -0.002689 0.006339 -0.011668
0.51314 15.05085 6.53702 0.015449 0.015771 0.017388
2.32681 15.25724 1.72346 0.044371 0.006885 -0.056181
7.25182 15.33463 1.01797 -0.042266 -0.001973 0.066945
5.61272 15.86632 2.72329 -0.003977 0.016292 0.021177
4.50001 15.05775 1.09303 0.055367 -0.001004 0.039899
5.74648 11.80893 10.81801 0.001612 0.002774 -0.069799
7.36249 3.76196 5.23096 0.039100 0.153268 -0.103036
2.55415 4.57050 1.75808 0.035634 -0.062148 -0.036637
0.83313 4.27048 7.90471 0.187463 -0.030155 -0.054780
3.10502 4.74929 6.53001 -0.018066 0.073194 -0.101896
5.01823 4.23267 2.17594 0.135638 0.183875 -0.057353
4.13900 3.77400 10.78363 -0.149057 0.232359 -0.075753
6.50256 4.54214 7.29204 -0.025705 0.051096 -0.031700
3.64695 17.30663 9.17013 0.076880 0.021550 0.068795
4.02569 17.44056 3.42705 0.006019 0.011613 -0.019415
0.43233 17.76756 8.70696 -0.067994 0.039609 0.036877
5.61334 17.70374 6.25576 0.014208 -0.004263 -0.005641
-----------------------------------------------------------------------------------
total drift: 0.014075 0.074764 0.003324
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.0916921282 eV
energy without entropy= -426.1341864983 energy(sigma->0) = -426.10585692
d Force = 0.1182987E-01[ 0.341E-02, 0.202E-01] d Energy = 0.1208936E-01-0.259E-03
d Force =-0.1579042E+02[-0.157E+02,-0.159E+02] d Ewald =-0.1578919E+02-0.123E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7533053E-02 (-0.1623024E+00)
number of electron 305.0000013 magnetization
augmentation part -2.5711890 magnetization
free energy = -0.426099215228E+03 energy without entropy= -0.426141693390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4805378E-02 (-0.5244490E-02)
number of electron 305.0000012 magnetization
augmentation part -2.5715663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
free energy = -0.426104020606E+03 energy without entropy= -0.426146588265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2043214E-04 (-0.1048630E-03)
number of electron 305.0000013 magnetization
augmentation part -2.5716451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
1.1993 1.4351
free energy = -0.426104000174E+03 energy without entropy= -0.426146575923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2809922E-04 (-0.6002767E-04)
number of electron 305.0000012 magnetization
augmentation part -2.5717117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
2.0988 0.9476 0.8818
free energy = -0.426104028273E+03 energy without entropy= -0.426146624149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3331809E-04 (-0.2095172E-04)
number of electron 305.0000012 magnetization
augmentation part -2.5717077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.3950 0.9090 0.9487 0.9487
free energy = -0.426104061592E+03 energy without entropy= -0.426146669662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4227437E-05 (-0.9301892E-05)
number of electron 305.0000012 magnetization
augmentation part -2.5717077 magnetization
free energy = -0.426104065819E+03 energy without entropy= -0.426146676954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6414 2 -88.8179 3 -88.4213 4 -88.7459 5 -89.1348
6 -89.0590 7 -88.3536 8 -88.5535 9 -88.6282 10 -88.5200
11 -88.5270 12 -88.8178 13 -88.7725 14 -89.2043 15 -89.3733
16 -88.6824 17 -88.6992 18 -88.5437 19 -88.6636 20 -88.6731
21 -89.1180 22 -88.6927 23 -89.1012 24 -89.7396 25 -89.0758
26 -88.6102 27 -88.5846 28 -88.6039 29 -88.6416 30 -88.5863
31 -89.0227 32 -88.5587 33 -88.8239 34 -89.2638 35 -89.3980
36 -88.6026 37 -88.6082 38 -88.6791 39 -90.4652 40 -90.4713
41 -76.4472 42 -76.2482 43 -75.6527 44 -75.4111 45 -75.5111
46 -76.5624 47 -75.9203 48 -76.3877 49 -76.4576 50 -75.7728
51 -76.3948 52 -76.5085 53 -75.9474 54 -76.4778 55 -76.2257
56 -54.0263 57 -53.1163 58 -36.6696 59 -37.8177 60 -36.6545
61 -37.8547 62 -36.6091 63 -36.6496 64 -39.6098 65 -39.0602
66 -39.3360 67 -40.3905 68 -39.5409 69 -40.2702 70 -40.5557
71 -39.5216 72 -40.2051 73 -40.2091 74 -39.9358 75 -40.5862
76 -39.8586 77 -95.9785 78 -96.2042 79 -95.8886 80 -95.9025
E-fermi : 0.7805 XC(G=0): -5.6989 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9218 2.00000
2 -20.8477 2.00000
3 -20.7938 2.00000
4 -20.6623 2.00000
5 -20.6325 2.00000
6 -20.5429 2.00000
7 -20.4529 2.00000
8 -20.3586 2.00000
9 -20.2744 2.00000
10 -20.1972 2.00000
11 -20.1877 2.00000
12 -19.9655 2.00000
13 -19.9188 2.00000
14 -19.8574 2.00000
15 -19.6249 2.00000
16 -16.3558 2.00000
17 -16.2030 2.00000
18 -15.6695 2.00000
19 -15.5988 2.00000
20 -13.0353 2.00000
21 -12.0400 2.00000
22 -11.0720 2.00000
23 -10.6341 2.00000
24 -10.5949 2.00000
25 -10.3294 2.00000
26 -10.0942 2.00000
27 -9.9327 2.00000
28 -9.7777 2.00000
29 -9.7345 2.00000
30 -9.4719 2.00000
31 -9.4160 2.00000
32 -9.3144 2.00000
33 -9.2484 2.00000
34 -9.1077 2.00000
35 -9.0914 2.00000
36 -9.0589 2.00000
37 -8.9689 2.00000
38 -8.9021 2.00000
39 -8.8315 2.00000
40 -8.5915 2.00000
41 -8.5295 2.00000
42 -8.4415 2.00000
43 -8.3767 2.00000
44 -8.3414 2.00000
45 -8.1752 2.00000
46 -8.0530 2.00000
47 -7.6937 2.00000
48 -7.6853 2.00000
49 -7.6268 2.00000
50 -7.4385 2.00000
51 -7.3122 2.00000
52 -7.2451 2.00000
53 -7.1880 2.00000
54 -6.9856 2.00000
55 -6.7262 2.00000
56 -6.6224 2.00000
57 -6.5494 2.00000
58 -6.5159 2.00000
59 -6.4535 2.00000
60 -6.4037 2.00000
61 -6.2488 2.00000
62 -6.1412 2.00000
63 -6.0181 2.00000
64 -5.9522 2.00000
65 -5.8645 2.00000
66 -5.7837 2.00000
67 -5.7724 2.00000
68 -5.6605 2.00000
69 -5.5961 2.00000
70 -5.5349 2.00000
71 -5.4555 2.00000
72 -5.2866 2.00000
73 -5.2023 2.00000
74 -5.1547 2.00000
75 -5.1246 2.00000
76 -5.0384 2.00000
77 -4.9130 2.00000
78 -4.7776 2.00000
79 -4.7046 2.00000
80 -4.6658 2.00000
81 -4.5863 2.00000
82 -4.5499 2.00000
83 -4.4994 2.00000
84 -4.4670 2.00000
85 -4.4636 2.00000
86 -4.4354 2.00000
87 -4.3893 2.00000
88 -4.3416 2.00000
89 -4.3201 2.00000
90 -4.2120 2.00000
91 -4.2032 2.00000
92 -4.1479 2.00000
93 -4.0719 2.00000
94 -4.0102 2.00000
95 -3.9608 2.00000
96 -3.9234 2.00000
97 -3.8874 2.00000
98 -3.7422 2.00000
99 -3.7154 2.00000
100 -3.6690 2.00000
101 -3.6365 2.00000
102 -3.5693 2.00000
103 -3.5443 2.00000
104 -3.5050 2.00000
105 -3.4232 2.00000
106 -3.4085 2.00000
107 -3.3848 2.00000
108 -3.3653 2.00000
109 -3.2990 2.00000
110 -3.2512 2.00000
111 -3.2111 2.00000
112 -3.0675 2.00000
113 -2.9839 2.00000
114 -2.9108 2.00000
115 -2.8645 2.00000
116 -2.8604 2.00000
117 -2.7693 2.00000
118 -2.7359 2.00000
119 -2.6664 2.00000
120 -2.6597 2.00000
121 -2.6414 2.00000
122 -2.6085 2.00000
123 -2.5600 2.00000
124 -2.5384 2.00000
125 -2.4240 2.00000
126 -2.2874 2.00000
127 -2.2366 2.00000
128 -2.1120 2.00000
129 -1.8996 2.00000
130 -1.7685 2.00000
131 -1.6960 2.00000
132 -1.6384 2.00000
133 -1.5868 2.00000
134 -1.4633 2.00000
135 -1.4062 2.00000
136 -1.2871 2.00000
137 -1.2559 2.00000
138 -1.1945 2.00000
139 -1.0824 2.00000
140 -1.0358 2.00000
141 -1.0099 2.00000
142 -0.9481 2.00000
143 -0.8889 2.00000
144 -0.7874 2.00000
145 -0.6799 2.00000
146 -0.6235 2.00000
147 -0.5102 2.00000
148 -0.3064 2.00000
149 -0.2669 2.00000
150 -0.0467 2.00000
151 0.3109 2.00445
152 0.5382 2.07086
153 0.9398 0.02157
154 1.0061 -0.06765
155 1.1874 -0.01427
156 1.5077 -0.00000
157 1.7293 -0.00000
158 1.8017 -0.00000
159 1.8510 -0.00000
160 1.9633 -0.00000
161 2.0062 -0.00000
162 2.0884 -0.00000
163 2.1609 -0.00000
164 2.2034 -0.00000
165 2.3246 -0.00000
166 2.4071 -0.00000
167 2.5305 -0.00000
168 2.6314 -0.00000
169 2.7039 -0.00000
170 2.7862 -0.00000
171 2.8198 -0.00000
172 2.9311 -0.00000
173 3.0362 -0.00000
174 3.1969 -0.00000
175 3.2521 -0.00000
176 3.3172 -0.00000
177 3.4375 -0.00000
178 3.5051 -0.00000
179 3.5725 -0.00000
180 3.6611 -0.00000
181 3.7182 -0.00000
182 3.7499 -0.00000
183 3.7724 -0.00000
184 3.8094 -0.00000
185 3.8974 -0.00000
186 3.9897 -0.00000
187 4.0255 -0.00000
188 4.0996 -0.00000
189 4.1398 -0.00000
190 4.1813 -0.00000
191 4.2189 -0.00000
192 4.2545 -0.00000
193 4.3752 -0.00000
194 4.4325 -0.00000
195 4.4790 -0.00000
196 4.5755 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9211 2.00000
2 -20.8429 2.00000
3 -20.7621 2.00000
4 -20.7044 2.00000
5 -20.6336 2.00000
6 -20.5346 2.00000
7 -20.4504 2.00000
8 -20.3543 2.00000
9 -20.2789 2.00000
10 -20.2024 2.00000
11 -20.1968 2.00000
12 -19.9658 2.00000
13 -19.9173 2.00000
14 -19.8431 2.00000
15 -19.6272 2.00000
16 -16.3368 2.00000
17 -16.2126 2.00000
18 -15.7117 2.00000
19 -15.5689 2.00000
20 -13.0358 2.00000
21 -12.0398 2.00000
22 -10.6503 2.00000
23 -10.6224 2.00000
24 -10.4934 2.00000
25 -10.2470 2.00000
26 -10.2158 2.00000
27 -10.0777 2.00000
28 -9.9253 2.00000
29 -9.7464 2.00000
30 -9.6626 2.00000
31 -9.4988 2.00000
32 -9.4292 2.00000
33 -9.3302 2.00000
34 -9.2452 2.00000
35 -9.1922 2.00000
36 -9.1242 2.00000
37 -9.0406 2.00000
38 -8.9273 2.00000
39 -8.8860 2.00000
40 -8.7698 2.00000
41 -8.6225 2.00000
42 -8.5402 2.00000
43 -8.4323 2.00000
44 -8.2909 2.00000
45 -8.0901 2.00000
46 -7.9957 2.00000
47 -7.8523 2.00000
48 -7.5925 2.00000
49 -7.4431 2.00000
50 -7.3998 2.00000
51 -7.3662 2.00000
52 -7.2496 2.00000
53 -7.0549 2.00000
54 -6.9889 2.00000
55 -6.7570 2.00000
56 -6.6650 2.00000
57 -6.5129 2.00000
58 -6.3680 2.00000
59 -6.3186 2.00000
60 -6.0950 2.00000
61 -6.0233 2.00000
62 -5.9680 2.00000
63 -5.9319 2.00000
64 -5.7708 2.00000
65 -5.7104 2.00000
66 -5.5616 2.00000
67 -5.5425 2.00000
68 -5.5001 2.00000
69 -5.3911 2.00000
70 -5.3724 2.00000
71 -5.2570 2.00000
72 -5.2298 2.00000
73 -5.0806 2.00000
74 -5.0063 2.00000
75 -4.8685 2.00000
76 -4.8479 2.00000
77 -4.7746 2.00000
78 -4.7057 2.00000
79 -4.6703 2.00000
80 -4.6075 2.00000
81 -4.5898 2.00000
82 -4.5289 2.00000
83 -4.4762 2.00000
84 -4.4609 2.00000
85 -4.4372 2.00000
86 -4.4129 2.00000
87 -4.3521 2.00000
88 -4.3070 2.00000
89 -4.2930 2.00000
90 -4.2654 2.00000
91 -4.1904 2.00000
92 -4.1477 2.00000
93 -4.0608 2.00000
94 -4.0290 2.00000
95 -4.0071 2.00000
96 -3.9749 2.00000
97 -3.8899 2.00000
98 -3.8707 2.00000
99 -3.8296 2.00000
100 -3.7795 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25523.55913-30928.09174 26053.51998 57.49349 223.33962 -98.45177
Hartree 29502.06726-26151.44050 29481.02428 41.67041 63.78586 -54.15805
E(xc) -1156.63989 -1154.57140 -1153.99968 0.09778 0.66029 -0.06188
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Kinetic 3982.19410 3845.99315 3873.62105 -9.59344 -41.81631 4.02162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.7341717 -14.0829949 3.8235466 -0.3281799 0.3819130 1.2361871
in kB 9.7003469 -10.7278227 2.9126141 -0.2499934 0.2909250 0.9416744
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.122E+03 -.767E+03 -.114E+03 -.125E+03 0.768E+03 0.115E+03 0.230E+01 -.118E+01 -.115E+01 -.470E-02 -.123E-02 0.349E-02
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-----------------------------------------------------------------------------------------------
0.177E+02 -.385E+02 0.408E+02 -.853E-13 0.227E-11 0.369E-12 -.176E+02 0.386E+02 -.407E+02 -.809E-01 0.249E-02 -.408E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11720 11.78506 0.68596 -0.014119 -0.013938 0.004203
0.02497 13.69455 4.78268 -0.091951 -0.031851 -0.053021
1.91352 11.77033 2.16977 -0.019096 0.024981 0.010368
1.90890 13.78516 3.42072 0.106215 -0.048603 0.035462
0.00000 6.00516 4.68704 -0.213283 -0.410309 0.985425
1.91578 6.00516 3.44091 -0.007448 -0.355787 -0.737699
0.00000 7.85188 0.68394 0.072123 -0.485534 -0.756641
1.91578 7.85188 2.02538 -0.294305 0.481114 -0.073685
0.00000 9.78944 4.73287 0.165727 -0.282604 0.053491
1.91578 9.78944 3.39507 0.165007 -0.292192 0.031170
0.03834 11.72355 6.05176 0.018103 -0.012996 -0.015189
0.02839 13.84920 10.20530 -0.045348 -0.080324 -0.030627
1.92628 11.79062 7.48224 -0.004402 -0.028513 0.003014
1.88041 13.79928 8.81228 0.022781 0.090193 -0.069480
1.91578 6.00516 8.85954 -0.659420 0.339625 0.047751
0.00000 7.85188 6.10257 -0.033719 0.305294 -0.201318
1.91578 7.85188 7.44401 0.272766 0.234816 -0.186333
0.00000 9.78944 10.15150 0.433638 -0.288179 0.730001
1.91578 9.78944 8.81370 -0.031198 0.036230 -0.324369
3.73674 11.71728 0.73221 0.027806 0.024496 -0.022104
3.88506 13.76820 4.68140 -0.098482 -0.088539 -0.024289
5.78866 11.72128 2.05711 -0.008412 0.025263 -0.015309
5.81042 13.66087 3.36784 0.071797 -0.049320 0.048189
3.83155 6.00516 4.68704 -0.192897 0.684159 1.260686
5.74733 6.00516 3.44091 0.214194 -0.176535 -0.517245
3.83155 7.85188 0.68394 -0.051957 0.343448 -0.140671
5.74733 7.85188 2.02538 0.160574 0.388610 -0.174287
3.83155 9.78944 4.73287 -0.153316 -0.580637 0.239975
5.74733 9.78944 3.39507 -0.182678 -0.056532 -0.009756
3.78217 11.77652 6.00928 0.044871 0.051200 -0.004096
3.72416 13.75206 10.25073 0.004384 -0.081372 0.008123
5.72377 11.67506 7.26711 -0.046885 -0.000593 -0.005673
5.71367 13.31098 9.03733 0.020606 -0.088110 0.023015
3.83155 6.00516 10.10567 0.084904 -0.899495 1.297596
5.74733 6.00516 8.85954 1.003602 0.451746 -0.460718
5.74733 7.85188 7.44401 -0.192782 -0.140615 -0.014721
3.83155 9.78944 10.15150 -0.374379 -0.252146 0.381839
5.74733 9.78944 8.81370 -0.047939 0.363826 -0.699833
2.08816 16.85353 7.93478 -0.006891 -0.093480 -0.107864
3.96028 16.84395 5.42384 -0.052126 0.053194 0.050554
1.85236 15.21958 7.84457 0.003011 -0.046326 0.072791
4.02056 15.22303 5.53482 0.018217 0.021756 0.025794
7.51954 15.00622 5.80585 -0.004379 0.024394 0.015618
1.73299 15.15701 2.50711 -0.048293 0.043288 -0.000506
0.08838 15.29006 0.17379 0.032171 0.070353 -0.008651
5.82998 15.01097 2.28896 0.010549 0.024132 -0.044090
3.69638 15.02419 0.51080 -0.009911 0.029372 0.008417
5.78797 11.76151 9.81701 -0.017927 0.106061 0.034645
-0.11291 4.60181 5.69748 -0.027833 -0.003162 0.121343
2.07553 4.54248 2.62061 -0.011035 0.057222 -0.107613
1.75477 4.47691 8.16690 -0.094054 0.185886 -0.016465
3.89649 4.99679 5.99686 0.087577 -0.050407 -0.069324
5.77565 4.48549 2.73418 -0.030146 -0.237435 -0.133322
3.84396 4.62093 0.34280 -0.018591 0.120406 -0.129062
6.26086 4.53499 8.25378 -0.059010 0.004960 -0.008936
2.40507 17.48451 6.21214 -0.001602 0.011384 -0.028494
3.96048 21.28210 5.07751 0.000682 0.003882 -0.000826
2.87496 21.32972 4.92125 0.010135 0.002895 0.004823
1.54770 17.18321 5.58136 0.031502 0.015801 0.030986
4.39803 22.27077 4.88979 -0.008537 -0.005855 0.003743
2.43366 18.58630 6.23881 0.002242 -0.031232 -0.010185
4.39879 20.55148 4.38623 -0.006525 0.012143 0.007616
4.17489 20.98044 6.11088 -0.003792 0.007481 -0.011639
0.51289 15.05058 6.53697 0.014672 0.015145 0.016541
2.32701 15.25704 1.72305 0.030307 0.005055 -0.036224
7.25123 15.33388 1.01840 -0.029465 -0.001487 0.044748
5.61302 15.86611 2.72370 -0.002569 0.011293 0.013972
4.50112 15.05758 1.09380 0.008317 -0.002800 0.006618
5.74657 11.80956 10.81634 0.001041 -0.003636 -0.022210
7.35885 3.76608 5.23079 0.037680 0.123832 -0.108116
2.55329 4.57050 1.75530 -0.006384 -0.060233 0.046984
0.83372 4.27633 7.89013 0.127356 -0.038639 -0.071451
3.10483 4.74895 6.52743 -0.006967 0.071763 -0.101217
5.02120 4.24746 2.15797 0.068595 0.156403 -0.109029
4.12849 3.77516 10.77958 -0.141592 0.199195 -0.070441
6.49313 4.54067 7.28891 -0.026019 0.053485 0.005022
3.64791 17.30692 9.17112 0.049463 0.012914 0.047019
4.02594 17.44106 3.42660 0.004232 0.006775 -0.006271
0.43169 17.76763 8.70753 -0.053623 0.028949 0.029575
5.61320 17.70328 6.25606 0.004439 -0.004999 -0.008117
-----------------------------------------------------------------------------------
total drift: 0.008004 0.076388 0.006305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1040658190 eV
energy without entropy= -426.1466769543 energy(sigma->0) = -426.11826953
d Force = 0.1232459E-01[ 0.112E-01, 0.135E-01] d Energy = 0.1237369E-01-0.491E-04
d Force =-0.6078376E+01[-0.605E+01,-0.610E+01] d Ewald =-0.6078428E+01 0.524E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012374 1 .order -0.012325 -0.013462 -0.011187
(g-gl).g = 0.366E-01 g.g = 0.408E-01 gl.gl = 0.346E-01
g(Force) = 0.408E-01 g(Stress)= 0.000E+00 ortho = 0.462E-02
gamma = 1.05841
trial = 0.29486
opt step = 1.17946 (harmonic = 1.74457) maximal distance =0.05912989
next E = -426.123488 (d E = -0.03180)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1930724E-01 (-0.1450534E+01)
number of electron 305.0000042 magnetization
augmentation part -2.5719383 magnetization
free energy = -0.426084754351E+03 energy without entropy= -0.426127352629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4287588E-01 (-0.4677407E-01)
number of electron 305.0000043 magnetization
augmentation part -2.5737518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
0.9071
free energy = -0.426127630229E+03 energy without entropy= -0.426170440338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3828894E-03 (-0.8930663E-03)
number of electron 305.0000043 magnetization
augmentation part -2.5736048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
1.1598 1.5114
free energy = -0.426127247340E+03 energy without entropy= -0.426170122251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1579587E-03 (-0.5665324E-03)
number of electron 305.0000043 magnetization
augmentation part -2.5755179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
2.0919 0.9525 0.8702
free energy = -0.426127405299E+03 energy without entropy= -0.426170347507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2291446E-03 (-0.1895514E-03)
number of electron 305.0000043 magnetization
augmentation part -2.5754327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
2.3931 0.9064 0.9396 0.9396
free energy = -0.426127634443E+03 energy without entropy= -0.426170602408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1107712E-04 (-0.8343839E-04)
number of electron 305.0000043 magnetization
augmentation part -2.5753018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.4013 0.9528 0.9528 0.9919 0.9919
free energy = -0.426127645520E+03 energy without entropy= -0.426170624175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2980129E-04 (-0.1499801E-04)
number of electron 305.0000043 magnetization
augmentation part -2.5751022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.4565 1.0396 1.0396 1.1721 1.1721 0.7326
free energy = -0.426127675322E+03 energy without entropy= -0.426170647218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 8) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2957308E-04 (-0.2951793E-05)
number of electron 305.0000043 magnetization
augmentation part -2.5750097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.6192 1.6219 0.9478 0.9478 1.0706 1.0706 0.9548
free energy = -0.426127704895E+03 energy without entropy= -0.426170676966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 9) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.2916174E-04 (-0.9433682E-06)
number of electron 305.0000043 magnetization
augmentation part -2.5750614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
2.6499 1.8777 0.9827 0.9827 1.1604 1.1604 1.0607 0.8699
free energy = -0.426127734057E+03 energy without entropy= -0.426170708014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 10) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1722252E-04 (-0.9607788E-06)
number of electron 305.0000043 magnetization
augmentation part -2.5751183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
2.6766 1.9034 0.9811 0.9811 1.1777 1.1777 0.9721 0.8840 0.5814
free energy = -0.426127751279E+03 energy without entropy= -0.426170725897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 11) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6265313E-05 (-0.3023594E-06)
number of electron 305.0000043 magnetization
augmentation part -2.5751183 magnetization
free energy = -0.426127757544E+03 energy without entropy= -0.426170732339E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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26 -88.6296 27 -88.5996 28 -88.6163 29 -88.6554 30 -88.6024
31 -89.0366 32 -88.5713 33 -88.8398 34 -89.2916 35 -89.4064
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71 -39.4502 72 -40.2587 73 -40.2141 74 -39.9430 75 -40.6272
76 -39.8587 77 -95.9534 78 -96.1701 79 -95.8774 80 -95.8667
E-fermi : 0.7667 XC(G=0): -5.6972 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.577 37.089 0.000 -0.001 -0.003 0.001 -0.002 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25539.14893-30955.61091 26083.39316 59.28600 223.85763 -91.82059
Hartree 29518.59047-26171.50037 29500.48551 42.21519 62.70251 -53.49644
E(xc) -1156.63266 -1154.57617 -1153.91881 0.09967 0.68554 -0.03673
Local -59230.54107 53071.77267-59642.86512 -92.05376 -245.52350 145.88076
n-local 1434.78818 1430.25416 1425.86015 -0.20438 3.20997 -2.77788
augment -205.08175 -210.58422 -210.24380 -0.17988 -2.24173 1.29688
Kinetic 3983.14484 3847.25982 3871.02057 -9.59451 -42.80332 2.36116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.7774343 -13.6245257 3.0921494 -0.4316562 -0.1128967 1.4071558
in kB 9.7333025 -10.3785804 2.3554670 -0.3288172 -0.0859999 1.0719110
external PRESSURE = 0.5700630 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.171E+02 -.415E+02 0.412E+02 -.568E-13 0.909E-12 0.135E-12 -.171E+02 0.416E+02 -.412E+02 0.544E-02 -.424E-01 0.671E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11802 11.78851 0.68692 -0.028021 -0.063748 0.003034
0.02379 13.69202 4.78248 -0.055894 0.034976 0.006375
1.91344 11.76840 2.17002 -0.007917 0.038512 0.001500
1.90908 13.78304 3.41998 0.073440 0.035792 -0.005320
0.00000 6.00516 4.68704 -0.205556 -0.314782 0.946170
1.91578 6.00516 3.44091 -0.031411 -0.293285 -0.728934
0.00000 7.85188 0.68394 0.073887 -0.482373 -0.753348
1.91578 7.85188 2.02538 -0.294081 0.490297 -0.063691
0.00000 9.78944 4.73287 0.165407 -0.278844 0.058801
1.91578 9.78944 3.39507 0.163833 -0.303463 0.033998
0.03837 11.72284 6.05337 0.009978 -0.022237 -0.028129
0.02811 13.84644 10.20490 -0.016628 0.057496 0.024530
1.92501 11.78860 7.48349 0.011611 -0.000058 -0.004538
1.88030 13.80112 8.81039 0.015140 0.005867 -0.027738
1.91578 6.00516 8.85954 -0.703399 0.292587 -0.003130
0.00000 7.85188 6.10257 -0.039610 0.307186 -0.208932
1.91578 7.85188 7.44401 0.279888 0.241493 -0.177533
0.00000 9.78944 10.15150 0.437424 -0.278638 0.738543
1.91578 9.78944 8.81370 -0.032646 0.025901 -0.319909
3.73664 11.71621 0.73179 0.022273 0.031516 -0.010464
3.88376 13.76690 4.67858 -0.064310 0.023002 0.070419
5.78784 11.72176 2.05749 0.002316 0.020467 -0.024450
5.81311 13.66012 3.36904 0.022652 0.004674 -0.018060
3.83155 6.00516 4.68704 -0.169995 0.704031 1.213832
5.74733 6.00516 3.44091 0.208291 -0.132826 -0.532308
3.83155 7.85188 0.68394 -0.062880 0.346122 -0.144132
5.74733 7.85188 2.02538 0.169206 0.397169 -0.162394
3.83155 9.78944 4.73287 -0.151604 -0.584097 0.237471
5.74733 9.78944 3.39507 -0.183093 -0.052232 -0.015188
3.78169 11.77512 6.00980 0.040940 0.065381 -0.005513
3.72361 13.74875 10.24748 -0.003785 0.095530 0.169050
5.72375 11.67455 7.26722 -0.053170 0.002049 -0.009679
5.71439 13.30716 9.04041 0.011867 -0.054491 -0.037214
3.83155 6.00516 10.10567 0.066041 -0.873940 1.325509
5.74733 6.00516 8.85954 0.974260 0.475943 -0.436916
5.74733 7.85188 7.44401 -0.196957 -0.134755 -0.012133
3.83155 9.78944 10.15150 -0.372421 -0.261364 0.378967
5.74733 9.78944 8.81370 -0.049047 0.351988 -0.703875
2.08687 16.85032 7.93535 0.053084 0.060574 -0.080547
3.95600 16.84331 5.42540 0.056285 0.182235 -0.017533
1.85356 15.21832 7.84684 -0.007782 -0.037504 0.027063
4.02205 15.22725 5.53704 -0.009948 -0.243284 -0.048006
7.51816 15.00686 5.80652 0.003032 -0.034985 -0.030711
1.73106 15.15840 2.50721 0.009409 -0.024742 -0.017366
0.08869 15.29199 0.17372 -0.015352 -0.034996 -0.001289
5.83034 15.01163 2.28546 0.010083 -0.009359 0.035282
3.69392 15.02833 0.51287 0.129261 -0.135408 -0.027611
5.78808 11.75831 9.81635 -0.012338 0.102302 -0.053524
-0.11432 4.60885 5.69964 -0.031084 -0.042842 0.168192
2.06243 4.55029 2.61436 0.120758 -0.027976 -0.367484
1.74622 4.48378 8.14911 0.120982 0.245655 0.067528
3.89915 4.98997 5.98953 0.038971 -0.073324 -0.012159
5.76053 4.49483 2.71877 0.098469 -0.215646 -0.038860
3.84025 4.62241 0.35273 0.006714 0.150937 -0.200348
6.24385 4.53446 8.24894 -0.031961 -0.047705 -0.121154
2.40443 17.48545 6.21035 0.000421 -0.040793 0.101158
3.95951 21.28453 5.07840 0.000503 -0.030071 -0.012615
2.87388 21.33117 4.92188 0.013827 0.004675 0.009693
1.54862 17.18366 5.58274 -0.038265 -0.000590 -0.022300
4.39678 22.27242 4.88999 -0.002508 0.016158 0.004502
2.43383 18.58528 6.23815 -0.001457 0.023415 -0.004152
4.39808 20.55420 4.38639 -0.011408 0.017073 0.014222
4.17526 20.98189 6.11124 -0.007311 0.011299 -0.011595
0.51213 15.04976 6.53682 0.012095 0.014095 0.014209
2.32760 15.25642 1.72183 -0.011465 0.000888 0.023148
7.24946 15.33164 1.01966 0.009570 0.001509 -0.021953
5.61394 15.86549 2.72495 0.001722 -0.005026 -0.009258
4.50444 15.05707 1.09611 -0.130390 -0.005672 -0.090084
5.74684 11.81145 10.81135 -0.001040 -0.022034 0.121485
7.34794 3.77841 5.23030 0.033966 0.042851 -0.119753
2.55073 4.57052 1.74695 -0.131624 -0.051333 0.290986
0.83547 4.29388 7.84637 -0.038135 -0.057112 -0.123322
3.10426 4.74792 6.51967 0.027694 0.067447 -0.099695
5.03012 4.29180 2.10405 -0.059113 0.103634 -0.215531
4.09694 3.77866 10.76744 -0.133747 0.145075 -0.031170
6.46483 4.53623 7.27954 -0.027928 0.061345 0.120101
3.65078 17.30777 9.17408 -0.029427 -0.012924 -0.016252
4.02669 17.44255 3.42524 -0.000780 -0.006995 0.031880
0.42976 17.76783 8.70922 -0.012006 -0.001006 0.009267
5.61279 17.70189 6.25697 -0.027805 -0.006681 -0.019116
-----------------------------------------------------------------------------------
total drift: -0.000395 0.066215 -0.009464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1277575444 eV
energy without entropy= -426.1707323389 energy(sigma->0) = -426.14208248
d Force = 0.2370346E-01[ 0.138E-01, 0.336E-01] d Energy = 0.2369173E-01 0.117E-04
d Force =-0.1794299E+02[-0.177E+02,-0.182E+02] d Ewald =-0.1794380E+02 0.812E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1791121E+00 (-0.5706749E+01)
number of electron 305.0000089 magnetization
augmentation part -2.5752272 magnetization
free energy = -0.425948639215E+03 energy without entropy= -0.425991697296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1696147E+00 (-0.1850836E+00)
number of electron 305.0000089 magnetization
augmentation part -2.5819096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
free energy = -0.426118253873E+03 energy without entropy= -0.426161564807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2716364E-02 (-0.3462428E-02)
number of electron 305.0000089 magnetization
augmentation part -2.5799736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
1.1487 1.5147
free energy = -0.426115537508E+03 energy without entropy= -0.426159078830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2705857E-03 (-0.2544670E-02)
number of electron 305.0000089 magnetization
augmentation part -2.5884151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.0650 0.9444 0.8508
free energy = -0.426115808094E+03 energy without entropy= -0.426159508653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7116147E-03 (-0.7438277E-03)
number of electron 305.0000089 magnetization
augmentation part -2.5883695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.3905 0.9033 0.9238 0.9238
free energy = -0.426116519709E+03 energy without entropy= -0.426160248520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4139530E-04 (-0.3393951E-03)
number of electron 305.0000089 magnetization
augmentation part -2.5864234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.4046 0.9209 0.9209 0.9804 0.9804
free energy = -0.426116561104E+03 energy without entropy= -0.426160312806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.8258704E-04 (-0.5716306E-04)
number of electron 305.0000089 magnetization
augmentation part -2.5863092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.4445 1.0314 1.0314 1.1561 1.1561 0.7228
free energy = -0.426116643691E+03 energy without entropy= -0.426160393979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7430235E-04 (-0.1231851E-04)
number of electron 305.0000089 magnetization
augmentation part -2.5858880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.5926 0.9337 0.9337 1.3454 1.3454 0.9437 0.9437
free energy = -0.426116717993E+03 energy without entropy= -0.426160454888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 9) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.7222205E-04 (-0.4325601E-05)
number of electron 305.0000089 magnetization
augmentation part -2.5858802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.6277 1.7722 0.9528 0.9528 1.0531 1.0531 1.0375 0.8474
free energy = -0.426116790215E+03 energy without entropy= -0.426160542307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 10) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3840111E-04 (-0.2415356E-05)
number of electron 305.0000089 magnetization
augmentation part -2.5860565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.6764 1.9540 0.9643 0.9643 1.0484 1.0484 0.9125 0.8128 0.8128
free energy = -0.426116828616E+03 energy without entropy= -0.426160574505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 11) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2536794E-04 (-0.7510818E-06)
number of electron 305.0000089 magnetization
augmentation part -2.5859523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.8937 2.4803 1.4650 1.4650 0.9380 0.9380 0.9058 0.9058 0.9299 0.7456
free energy = -0.426116853984E+03 energy without entropy= -0.426160602652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 12) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4549148E-04 (-0.7153384E-06)
number of electron 305.0000089 magnetization
augmentation part -2.5859328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
3.1294 2.5173 1.7658 0.9463 0.9463 0.8925 0.8925 1.0558 1.0558 1.0150
0.7436
free energy = -0.426116899476E+03 energy without entropy= -0.426160649245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 13) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1422113E-04 (-0.5533687E-06)
number of electron 305.0000089 magnetization
augmentation part -2.5859292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
3.2173 2.5389 1.7688 0.9534 0.9534 0.9154 0.9154 1.0694 1.0694 0.9987
0.7626 0.4505
free energy = -0.426116913697E+03 energy without entropy= -0.426160664263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 14) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6499275E-05 (-0.2049902E-06)
number of electron 305.0000089 magnetization
augmentation part -2.5859292 magnetization
free energy = -0.426116920196E+03 energy without entropy= -0.426160670892E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6874 2 -88.8720 3 -88.4679 4 -88.7881 5 -89.1745
6 -89.0710 7 -88.4119 8 -88.5892 9 -88.6725 10 -88.5606
11 -88.5717 12 -88.8550 13 -88.8135 14 -89.2529 15 -89.4406
16 -88.7292 17 -88.7499 18 -88.5959 19 -88.7090 20 -88.7223
21 -89.1820 22 -88.7379 23 -89.1528 24 -89.7761 25 -89.0955
26 -88.6686 27 -88.6304 28 -88.6417 29 -88.6833 30 -88.6352
31 -89.0648 32 -88.5967 33 -88.8719 34 -89.3484 35 -89.4233
36 -88.6497 37 -88.6562 38 -88.7246 39 -90.4987 40 -90.3845
41 -76.5613 42 -76.2182 43 -75.6633 44 -75.3673 45 -75.4581
46 -76.5581 47 -75.8145 48 -76.4972 49 -76.5990 50 -75.7664
51 -76.4192 52 -76.5747 53 -75.9214 54 -76.6486 55 -76.2478
56 -54.0003 57 -53.0617 58 -36.6162 59 -37.8670 60 -36.6203
61 -37.8756 62 -36.5392 63 -36.5961 64 -39.6505 65 -38.9136
66 -39.2095 67 -40.3293 68 -39.2898 69 -40.4986 70 -40.7360
71 -39.3120 72 -40.3245 73 -40.2236 74 -39.8235 75 -40.6688
76 -39.8542 77 -95.9034 78 -96.1019 79 -95.8554 80 -95.7955
E-fermi : 0.7386 XC(G=0): -5.6948 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1079 2.00000
2 -20.9234 2.00000
3 -20.7966 2.00000
4 -20.7832 2.00000
5 -20.7646 2.00000
6 -20.5976 2.00000
7 -20.5855 2.00000
8 -20.3989 2.00000
9 -20.2427 2.00000
10 -20.1865 2.00000
11 -19.9884 2.00000
12 -19.9269 2.00000
13 -19.9025 2.00000
14 -19.7461 2.00000
15 -19.5115 2.00000
16 -16.2389 2.00000
17 -16.1014 2.00000
18 -15.5546 2.00000
19 -15.5246 2.00000
20 -13.0502 2.00000
21 -11.9874 2.00000
22 -11.1164 2.00000
23 -10.7003 2.00000
24 -10.6348 2.00000
25 -10.3651 2.00000
26 -10.1415 2.00000
27 -9.9596 2.00000
28 -9.8413 2.00000
29 -9.7673 2.00000
30 -9.4760 2.00000
31 -9.4596 2.00000
32 -9.3509 2.00000
33 -9.2679 2.00000
34 -9.1282 2.00000
35 -9.1239 2.00000
36 -9.0739 2.00000
37 -9.0041 2.00000
38 -8.9691 2.00000
39 -8.8360 2.00000
40 -8.6133 2.00000
41 -8.5566 2.00000
42 -8.4205 2.00000
43 -8.3410 2.00000
44 -8.3331 2.00000
45 -8.1938 2.00000
46 -8.0707 2.00000
47 -7.7328 2.00000
48 -7.6922 2.00000
49 -7.6576 2.00000
50 -7.4666 2.00000
51 -7.3430 2.00000
52 -7.2705 2.00000
53 -7.2168 2.00000
54 -6.9978 2.00000
55 -6.7628 2.00000
56 -6.6552 2.00000
57 -6.5762 2.00000
58 -6.5467 2.00000
59 -6.5080 2.00000
60 -6.4527 2.00000
61 -6.2533 2.00000
62 -6.1956 2.00000
63 -6.0316 2.00000
64 -5.9780 2.00000
65 -5.9006 2.00000
66 -5.8419 2.00000
67 -5.8004 2.00000
68 -5.7089 2.00000
69 -5.6376 2.00000
70 -5.5494 2.00000
71 -5.4877 2.00000
72 -5.3155 2.00000
73 -5.2240 2.00000
74 -5.1710 2.00000
75 -5.1520 2.00000
76 -5.0441 2.00000
77 -4.9386 2.00000
78 -4.8181 2.00000
79 -4.7884 2.00000
80 -4.7131 2.00000
81 -4.6244 2.00000
82 -4.5822 2.00000
83 -4.5074 2.00000
84 -4.4554 2.00000
85 -4.4203 2.00000
86 -4.3947 2.00000
87 -4.3837 2.00000
88 -4.3578 2.00000
89 -4.3503 2.00000
90 -4.2665 2.00000
91 -4.2270 2.00000
92 -4.1303 2.00000
93 -4.0892 2.00000
94 -4.0092 2.00000
95 -4.0062 2.00000
96 -3.9669 2.00000
97 -3.8434 2.00000
98 -3.7409 2.00000
99 -3.7001 2.00000
100 -3.6738 2.00000
101 -3.6141 2.00000
102 -3.5854 2.00000
103 -3.5474 2.00000
104 -3.4639 2.00000
105 -3.4450 2.00000
106 -3.4062 2.00000
107 -3.3562 2.00000
108 -3.3508 2.00000
109 -3.3346 2.00000
110 -3.2749 2.00000
111 -3.2164 2.00000
112 -3.0793 2.00000
113 -2.9442 2.00000
114 -2.8863 2.00000
115 -2.8847 2.00000
116 -2.8420 2.00000
117 -2.7540 2.00000
118 -2.7369 2.00000
119 -2.6814 2.00000
120 -2.6605 2.00000
121 -2.6140 2.00000
122 -2.6096 2.00000
123 -2.5649 2.00000
124 -2.4923 2.00000
125 -2.4429 2.00000
126 -2.3198 2.00000
127 -2.2706 2.00000
128 -2.1617 2.00000
129 -1.9504 2.00000
130 -1.8098 2.00000
131 -1.7443 2.00000
132 -1.6847 2.00000
133 -1.6323 2.00000
134 -1.5204 2.00000
135 -1.4527 2.00000
136 -1.3331 2.00000
137 -1.3039 2.00000
138 -1.2298 2.00000
139 -1.1412 2.00000
140 -1.0889 2.00000
141 -1.0535 2.00000
142 -0.9932 2.00000
143 -0.9299 2.00000
144 -0.8299 2.00000
145 -0.7268 2.00000
146 -0.6700 2.00000
147 -0.5573 2.00000
148 -0.3558 2.00000
149 -0.3218 2.00000
150 -0.1132 2.00000
151 0.2549 2.00331
152 0.4898 2.07080
153 0.9015 0.01270
154 0.9606 -0.06620
155 1.1200 -0.02132
156 1.4606 -0.00000
157 1.6853 -0.00000
158 1.7471 -0.00000
159 1.7986 -0.00000
160 1.9188 -0.00000
161 1.9567 -0.00000
162 2.0380 -0.00000
163 2.1217 -0.00000
164 2.1629 -0.00000
165 2.2876 -0.00000
166 2.3658 -0.00000
167 2.4898 -0.00000
168 2.5913 -0.00000
169 2.6515 -0.00000
170 2.7381 -0.00000
171 2.7734 -0.00000
172 2.8840 -0.00000
173 2.9896 -0.00000
174 3.1507 -0.00000
175 3.2009 -0.00000
176 3.2691 -0.00000
177 3.3918 -0.00000
178 3.4558 -0.00000
179 3.5294 -0.00000
180 3.6228 -0.00000
181 3.6846 -0.00000
182 3.7171 -0.00000
183 3.7503 -0.00000
184 3.7697 -0.00000
185 3.8595 -0.00000
186 3.9498 -0.00000
187 3.9867 -0.00000
188 4.0619 -0.00000
189 4.0925 -0.00000
190 4.1329 -0.00000
191 4.1984 -0.00000
192 4.2620 -0.00000
193 4.3393 -0.00000
194 4.3914 -0.00000
195 4.4321 -0.00000
196 4.5402 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1075 2.00000
2 -20.9070 2.00000
3 -20.7985 2.00000
4 -20.7922 2.00000
5 -20.7690 2.00000
6 -20.5978 2.00000
7 -20.5848 2.00000
8 -20.3941 2.00000
9 -20.2448 2.00000
10 -20.1864 2.00000
11 -20.0077 2.00000
12 -19.9255 2.00000
13 -19.9026 2.00000
14 -19.7266 2.00000
15 -19.5144 2.00000
16 -16.2140 2.00000
17 -16.1170 2.00000
18 -15.6104 2.00000
19 -15.4811 2.00000
20 -13.0506 2.00000
21 -11.9873 2.00000
22 -10.6998 2.00000
23 -10.6669 2.00000
24 -10.5629 2.00000
25 -10.2834 2.00000
26 -10.2534 2.00000
27 -10.1031 2.00000
28 -9.9638 2.00000
29 -9.7918 2.00000
30 -9.7004 2.00000
31 -9.5363 2.00000
32 -9.4691 2.00000
33 -9.3567 2.00000
34 -9.2725 2.00000
35 -9.2279 2.00000
36 -9.1824 2.00000
37 -9.0697 2.00000
38 -8.9067 2.00000
39 -8.8952 2.00000
40 -8.7855 2.00000
41 -8.6348 2.00000
42 -8.5489 2.00000
43 -8.4715 2.00000
44 -8.2432 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25569.69562-31011.08870 26142.88300 63.12645 222.82045 -79.10325
Hartree 29551.46209-26211.83647 29538.88919 43.46106 60.29854 -51.95476
E(xc) -1156.55222 -1154.52147 -1153.68974 0.10525 0.72981 0.01403
Local -59296.46916 53165.79833-59737.00834 -97.40113 -241.28215 134.90463
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augment -204.99050 -210.57955 -210.64832 -0.18041 -2.29932 1.10658
Kinetic 3984.75051 3849.48264 3865.39694 -9.62618 -44.35392 -0.74579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.4713718 -12.8034063 1.4801436 -0.6878498 -1.2974795 1.5406624
in kB 9.5001572 -9.7530869 1.1275100 -0.5239745 -0.9883643 1.1736106
external PRESSURE = 0.2915268 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.156E+02 -.475E+02 0.417E+02 0.114E-12 -.114E-11 0.853E-13 -.156E+02 0.476E+02 -.416E+02 -.544E-02 -.357E-02 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11967 11.79540 0.68883 -0.054719 -0.156641 0.008296
0.02144 13.68696 4.78207 0.022517 0.170027 0.116960
1.91327 11.76454 2.17051 0.014317 0.073348 -0.018769
1.90944 13.77881 3.41850 0.006757 0.198108 -0.087248
0.00000 6.00516 4.68704 -0.187077 -0.117276 0.861303
1.91578 6.00516 3.44091 -0.077169 -0.169495 -0.707506
0.00000 7.85188 0.68394 0.077177 -0.476133 -0.746768
1.91578 7.85188 2.02538 -0.292948 0.508066 -0.044439
0.00000 9.78944 4.73287 0.164636 -0.271570 0.069109
1.91578 9.78944 3.39507 0.160814 -0.326435 0.039352
0.03842 11.72140 6.05660 -0.000565 -0.037224 -0.054929
0.02756 13.84093 10.20411 0.046691 0.321364 0.123618
1.92246 11.78457 7.48600 0.044988 0.057204 -0.025812
1.88007 13.80480 8.80662 -0.006178 -0.173145 0.065183
1.91578 6.00516 8.85954 -0.798967 0.183977 -0.118961
0.00000 7.85188 6.10257 -0.051380 0.310535 -0.224345
1.91578 7.85188 7.44401 0.294377 0.255299 -0.159778
0.00000 9.78944 10.15150 0.444608 -0.260838 0.754008
1.91578 9.78944 8.81370 -0.035503 0.004376 -0.311186
3.73644 11.71406 0.73095 0.007857 0.043968 0.012253
3.88116 13.76430 4.67293 0.020341 0.234714 0.256684
5.78619 11.72274 2.05825 0.022503 0.013216 -0.040091
5.81850 13.65863 3.37142 -0.084611 0.107469 -0.148186
3.83155 6.00516 4.68704 -0.121835 0.742083 1.119374
5.74733 6.00516 3.44091 0.194032 -0.063698 -0.570074
3.83155 7.85188 0.68394 -0.085358 0.352363 -0.151973
5.74733 7.85188 2.02538 0.185876 0.414527 -0.138373
3.83155 9.78944 4.73287 -0.148379 -0.591269 0.231962
5.74733 9.78944 3.39507 -0.184030 -0.043890 -0.026525
3.78072 11.77232 6.01084 0.030210 0.094045 -0.011970
3.72250 13.74212 10.24098 -0.025930 0.422112 0.464637
5.72369 11.67354 7.26744 -0.065802 0.007467 -0.019495
5.71584 13.29950 9.04657 -0.003730 0.021553 -0.161931
3.83155 6.00516 10.10567 0.033545 -0.813866 1.376025
5.74733 6.00516 8.85954 0.921300 0.516228 -0.394345
5.74733 7.85188 7.44401 -0.205068 -0.123117 -0.007707
3.83155 9.78944 10.15150 -0.368742 -0.280081 0.372903
5.74733 9.78944 8.81370 -0.051873 0.327194 -0.712595
2.08430 16.84391 7.93649 0.169514 0.368736 -0.017936
3.94743 16.84204 5.42850 0.275852 0.445894 -0.151806
1.85597 15.21579 7.85136 -0.030644 -0.014636 -0.071066
4.02502 15.23569 5.54148 -0.064247 -0.769057 -0.186385
7.51539 15.00814 5.80785 0.017698 -0.152189 -0.122029
1.72720 15.16117 2.50741 0.119480 -0.159319 -0.049758
0.08930 15.29586 0.17359 -0.110089 -0.241966 0.015036
5.83107 15.01295 2.27845 0.008930 -0.072623 0.189626
3.68901 15.03661 0.51701 0.398964 -0.447322 -0.091463
5.78828 11.75189 9.81502 -0.001237 0.089666 -0.241573
-0.11715 4.62294 5.70396 -0.037630 -0.143032 0.263291
2.03623 4.56593 2.60185 0.379268 -0.206963 -0.859555
1.72913 4.49753 8.11353 0.448529 0.348827 0.249087
3.90446 4.97633 5.97488 -0.058913 -0.118448 0.107148
5.73028 4.51350 2.68793 0.024224 -0.249804 -0.120141
3.83285 4.62536 0.37258 0.082179 0.069573 -0.425519
6.20982 4.53340 8.23924 0.019464 -0.148083 -0.359213
2.40316 17.48735 6.20677 0.005608 -0.143578 0.357474
3.95756 21.28940 5.08019 -0.000465 -0.096039 -0.035019
2.87171 21.33406 4.92316 0.020864 0.007778 0.018712
1.55045 17.18458 5.58548 -0.182207 -0.035485 -0.131303
4.39429 22.27572 4.89037 0.009587 0.060033 0.005182
2.43417 18.58323 6.23683 -0.008939 0.135012 0.007889
4.39667 20.55966 4.38671 -0.021697 0.026423 0.027005
4.17599 20.98481 6.11195 -0.014684 0.018562 -0.012239
0.51061 15.04812 6.53651 0.007158 0.011517 0.009632
2.32879 15.25518 1.71939 -0.092592 -0.006282 0.136747
7.24592 15.32717 1.02220 0.086765 0.009485 -0.154013
5.61578 15.86423 2.72744 0.009985 -0.038512 -0.057973
4.51110 15.05606 1.10073 -0.398300 -0.005854 -0.271464
5.74740 11.81523 10.80137 -0.006063 -0.055568 0.421667
7.32612 3.80309 5.22933 0.026379 -0.106744 -0.135944
2.54561 4.57056 1.73025 -0.373752 -0.022087 0.746052
0.83898 4.32898 7.75887 -0.267699 -0.060020 -0.215000
3.10313 4.74586 6.50416 0.099274 0.056088 -0.097814
5.04795 4.38050 1.99620 0.004237 0.081398 -0.143749
4.03384 3.78565 10.74314 -0.148086 0.181616 0.135878
6.40823 4.52735 7.26078 -0.030856 0.080294 0.368782
3.65652 17.30947 9.18000 -0.177964 -0.063864 -0.135724
4.02820 17.44554 3.42252 -0.012976 -0.037240 0.109201
0.42590 17.76824 8.71261 0.072248 -0.062315 -0.030304
5.61198 17.69911 6.25879 -0.089846 -0.008433 -0.040081
-----------------------------------------------------------------------------------
total drift: 0.009903 0.078838 0.007164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1169201962 eV
energy without entropy= -426.1606708916 energy(sigma->0) = -426.13150376
d Force =-0.1177075E-01[-0.512E-01, 0.277E-01] d Energy =-0.1083735E-01-0.933E-03
d Force =-0.3456326E+02[-0.337E+02,-0.354E+02] d Ewald =-0.3455877E+02-0.449E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5603269E-01 (-0.2404906E+01)
number of electron 305.0000076 magnetization
augmentation part -2.5769088 magnetization
free energy = -0.426060881004E+03 energy without entropy= -0.426104571963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7244204E-01 (-0.7907058E-01)
number of electron 305.0000075 magnetization
augmentation part -2.5737464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
0.8961
free energy = -0.426133323046E+03 energy without entropy= -0.426176619332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1133620E-02 (-0.1461080E-02)
number of electron 305.0000076 magnetization
augmentation part -2.5759414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
1.1418 1.5870
free energy = -0.426132189426E+03 energy without entropy= -0.426175637451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4174462E-03 (-0.1523275E-02)
number of electron 305.0000075 magnetization
augmentation part -2.5810144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.0184 0.9704 0.7737
free energy = -0.426132606872E+03 energy without entropy= -0.426175886631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2059474E-03 (-0.3731625E-03)
number of electron 305.0000075 magnetization
augmentation part -2.5798348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
2.3499 0.9024 0.8923 0.8923
free energy = -0.426132812819E+03 energy without entropy= -0.426176070635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 6) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5825792E-04 (-0.1745349E-03)
number of electron 305.0000076 magnetization
augmentation part -2.5783971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.3847 0.9127 0.9127 0.9626 0.9626
free energy = -0.426132754561E+03 energy without entropy= -0.426175985566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3080862E-04 (-0.3434650E-04)
number of electron 305.0000076 magnetization
augmentation part -2.5788449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.4412 1.2148 1.2148 0.9468 0.9468 0.6738
free energy = -0.426132785370E+03 energy without entropy= -0.426176050477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1644735E-04 (-0.5091838E-05)
number of electron 305.0000076 magnetization
augmentation part -2.5783312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.5722 1.3834 1.3834 0.9474 0.9474 0.9706 0.7578
free energy = -0.426132801817E+03 energy without entropy= -0.426176043702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 9) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2215340E-04 (-0.3182417E-05)
number of electron 305.0000076 magnetization
augmentation part -2.5781172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
2.6015 1.4972 0.9144 0.9144 1.0602 1.0083 1.0083 0.7760
free energy = -0.426132823971E+03 energy without entropy= -0.426176073755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 10) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.8018986E-05 (-0.7415079E-06)
number of electron 305.0000076 magnetization
augmentation part -2.5781172 magnetization
free energy = -0.426132831990E+03 energy without entropy= -0.426176077274E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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71 -39.4035 72 -40.2916 73 -40.2209 74 -39.9218 75 -40.6502
76 -39.8612 77 -95.9364 78 -96.1464 79 -95.8701 80 -95.8420
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25549.92790-30975.02458 26104.35489 60.57787 223.80310 -87.25645
Hartree 29530.36333-26185.83006 29514.25911 42.62721 61.89468 -52.98633
E(xc) -1156.61182 -1154.56415 -1153.84588 0.10124 0.70208 -0.01892
Local -59253.93051 53104.90029-59676.27710 -93.85700 -244.28758 142.03860
n-local 1434.90209 1430.35054 1425.98695 -0.19651 3.06107 -2.75558
augment -205.04538 -210.57861 -210.38301 -0.17988 -2.26689 1.22713
Kinetic 3983.76281 3848.10583 3869.10915 -9.59716 -43.41044 1.23534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.7289160 -13.2802428 2.5646070 -0.5242169 -0.5039718 1.4837881
in kB 9.6963433 -10.1163205 1.9536078 -0.3993260 -0.3839042 1.1302863
external PRESSURE = 0.5112102 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.117E+03 -.725E+03 -.142E+03 0.119E+03 0.726E+03 0.144E+03 -.228E+01 -.696E+00 -.193E+01 0.284E-02 0.703E-02 0.343E-02
-.125E+01 -.757E+03 0.171E+03 0.860E+00 0.759E+03 -.173E+03 0.384E+00 -.126E+01 0.273E+01 0.764E-03 0.778E-02 -.304E-02
0.121E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.238E+01 -.126E+01 -.119E+01 -.208E-02 0.573E-02 0.221E-02
-.128E+03 -.728E+03 -.410E+02 0.130E+03 0.729E+03 0.424E+02 -.249E+01 -.110E+01 -.136E+01 0.135E-04 0.509E-02 -.654E-03
-----------------------------------------------------------------------------------------------
0.167E+02 -.437E+02 0.414E+02 -.142E-12 -.568E-12 0.213E-13 -.167E+02 0.436E+02 -.414E+02 0.620E-02 0.795E-01 -.783E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11860 11.79093 0.68759 -0.038211 -0.096291 0.003568
0.02297 13.69025 4.78233 -0.027337 0.080965 0.044488
1.91338 11.76705 2.17019 0.001421 0.049464 -0.004970
1.90921 13.78156 3.41946 0.048746 0.094105 -0.033357
0.00000 6.00516 4.68704 -0.199683 -0.246260 0.917124
1.91578 6.00516 3.44091 -0.047849 -0.250032 -0.722176
0.00000 7.85188 0.68394 0.074932 -0.480124 -0.751126
1.91578 7.85188 2.02538 -0.293903 0.496715 -0.056856
0.00000 9.78944 4.73287 0.165042 -0.276175 0.062371
1.91578 9.78944 3.39507 0.162726 -0.311384 0.035784
0.03839 11.72233 6.05450 0.006393 -0.027082 -0.037010
0.02792 13.84451 10.20462 0.005806 0.150087 0.060580
1.92411 11.78719 7.48437 0.021094 0.019849 -0.012119
1.88022 13.80241 8.80907 0.007929 -0.053784 0.002339
1.91578 6.00516 8.85954 -0.736039 0.256939 -0.041519
0.00000 7.85188 6.10257 -0.043865 0.308369 -0.214356
1.91578 7.85188 7.44401 0.284840 0.246253 -0.171412
0.00000 9.78944 10.15150 0.439880 -0.272136 0.744140
1.91578 9.78944 8.81370 -0.033766 0.018568 -0.316987
3.73657 11.71545 0.73149 0.016550 0.033312 -0.003442
3.88285 13.76599 4.67660 -0.035373 0.100629 0.138375
5.78726 11.72211 2.05775 0.009967 0.019087 -0.029430
5.81500 13.65960 3.36987 -0.014869 0.043322 -0.063693
3.83155 6.00516 4.68704 -0.153524 0.717950 1.180543
5.74733 6.00516 3.44091 0.203596 -0.106394 -0.544495
3.83155 7.85188 0.68394 -0.070805 0.348266 -0.146838
5.74733 7.85188 2.02538 0.175045 0.403280 -0.154041
3.83155 9.78944 4.73287 -0.150556 -0.586470 0.235528
5.74733 9.78944 3.39507 -0.183514 -0.049193 -0.019234
3.78135 11.77414 6.01016 0.037976 0.075614 -0.005818
3.72322 13.74642 10.24520 -0.011994 0.212393 0.276147
5.72373 11.67420 7.26730 -0.057766 0.004912 -0.012948
5.71490 13.30447 9.04257 0.007646 -0.025756 -0.080155
3.83155 6.00516 10.10567 0.053675 -0.854655 1.344300
5.74733 6.00516 8.85954 0.954757 0.491679 -0.421082
5.74733 7.85188 7.44401 -0.199954 -0.130646 -0.010608
3.83155 9.78944 10.15150 -0.371201 -0.267811 0.376823
5.74733 9.78944 8.81370 -0.050101 0.343609 -0.706895
2.08597 16.84807 7.93575 0.096407 0.170980 -0.060410
3.95299 16.84286 5.42649 0.138193 0.278142 -0.063908
1.85441 15.21743 7.84842 -0.016306 -0.032426 -0.006880
4.02309 15.23021 5.53860 -0.029915 -0.431770 -0.098793
7.51718 15.00731 5.80698 0.008136 -0.077006 -0.063421
1.72971 15.15937 2.50728 0.049167 -0.073547 -0.028993
0.08890 15.29335 0.17368 -0.049034 -0.109499 0.003822
5.83060 15.01209 2.28300 0.009696 -0.033329 0.089999
3.69220 15.03123 0.51432 0.225939 -0.249461 -0.051855
5.78815 11.75606 9.81588 -0.008892 0.098592 -0.118511
-0.11531 4.61379 5.70116 -0.033163 -0.076677 0.202450
2.05324 4.55578 2.60997 0.212418 -0.087619 -0.544520
1.74023 4.48861 8.13663 0.251378 0.285226 0.130308
3.90101 4.98518 5.98439 0.004909 -0.089757 0.030502
5.74992 4.50138 2.70795 0.119779 -0.219015 -0.020111
3.83765 4.62344 0.35969 0.029319 0.144114 -0.265895
6.23191 4.53409 8.24554 -0.012182 -0.083551 -0.203471
2.40399 17.48612 6.20909 0.001987 -0.078070 0.190886
3.95883 21.28624 5.07903 -0.000859 -0.052899 -0.020284
2.87312 21.33218 4.92233 0.016162 0.005890 0.012794
1.54926 17.18398 5.58370 -0.088442 -0.012397 -0.060453
4.39591 22.27358 4.89012 0.001750 0.031777 0.004646
2.43395 18.58456 6.23769 -0.004144 0.062522 -0.000017
4.39759 20.55612 4.38650 -0.015008 0.020543 0.018547
4.17551 20.98292 6.11149 -0.009941 0.013964 -0.011679
0.51160 15.04919 6.53671 0.010418 0.013520 0.012666
2.32802 15.25599 1.72097 -0.040563 -0.001453 0.063960
7.24822 15.33007 1.02055 0.036747 0.004355 -0.068792
5.61459 15.86505 2.72583 0.004360 -0.016104 -0.026006
4.50678 15.05672 1.09774 -0.226302 -0.006354 -0.155741
5.74704 11.81278 10.80785 -0.002788 -0.034294 0.225142
7.34029 3.78707 5.22996 0.031335 -0.011957 -0.126890
2.54894 4.57054 1.74109 -0.218080 -0.043067 0.455846
0.83670 4.30619 7.81567 -0.134975 -0.063072 -0.157552
3.10386 4.74719 6.51423 0.052405 0.063774 -0.099052
5.03637 4.32292 2.06621 -0.082338 0.086852 -0.238614
4.07480 3.78111 10.75891 -0.136323 0.136627 0.013996
6.44497 4.53312 7.27295 -0.029263 0.067342 0.204614
3.65279 17.30837 9.17616 -0.083078 -0.031700 -0.058131
4.02722 17.44360 3.42429 -0.004976 -0.018990 0.059853
0.42840 17.76798 8.71041 0.017978 -0.023344 -0.005511
5.61251 17.70092 6.25761 -0.049623 -0.008036 -0.026083
-----------------------------------------------------------------------------------
total drift: 0.008701 0.062202 -0.002740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1328319898 eV
energy without entropy= -426.1760772737 energy(sigma->0) = -426.14724708
d Force = 0.1639132E-01[-0.475E-03, 0.333E-01] d Energy = 0.1591179E-01 0.480E-03
d Force = 0.2223361E+02[ 0.226E+02, 0.219E+02] d Ewald = 0.2223169E+02 0.192E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5258105E-02 (-0.6966081E-01)
number of electron 305.0000082 magnetization
augmentation part -2.5783414 magnetization
free energy = -0.426138082076E+03 energy without entropy= -0.426181301163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1964216E-02 (-0.2113769E-02)
number of electron 305.0000082 magnetization
augmentation part -2.5782086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
0.9156
free energy = -0.426140046292E+03 energy without entropy= -0.426183341831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5549082E-06 (-0.3265309E-04)
number of electron 305.0000082 magnetization
augmentation part -2.5783585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
1.0820 1.8412
free energy = -0.426140046847E+03 energy without entropy= -0.426183334354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3948769E-04 (-0.3622147E-04)
number of electron 305.0000082 magnetization
augmentation part -2.5781331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
2.1501 0.9543 0.7841
free energy = -0.426140086335E+03 energy without entropy= -0.426183388067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5152571E-05 (-0.8870076E-05)
number of electron 305.0000082 magnetization
augmentation part -2.5781331 magnetization
free energy = -0.426140091487E+03 energy without entropy= -0.426183395128E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6690 2 -88.8504 3 -88.4492 4 -88.7709 5 -89.1601
6 -89.0677 7 -88.3889 8 -88.5748 9 -88.6546 10 -88.5441
11 -88.5537 12 -88.8397 13 -88.7969 14 -89.2332 15 -89.4131
16 -88.7109 17 -88.7292 18 -88.5752 19 -88.6906 20 -88.7025
21 -89.1546 22 -88.7197 23 -89.1315 24 -89.7610 25 -89.0882
26 -88.6456 27 -88.6123 28 -88.6269 29 -88.6666 30 -88.6152
31 -89.0478 32 -88.5810 33 -88.8516 34 -89.3145 35 -89.4120
36 -88.6309 37 -88.6371 38 -88.7065 39 -90.4896 40 -90.4259
41 -76.5170 42 -76.2302 43 -75.6610 44 -75.3866 45 -75.4811
46 -76.5598 47 -75.8603 48 -76.4527 49 -76.5428 50 -75.7685
51 -76.4171 52 -76.5468 53 -75.9355 54 -76.5787 55 -76.2384
56 -54.0176 57 -53.0837 58 -36.6381 59 -37.8504 60 -36.6324
61 -37.8716 62 -36.5693 63 -36.6182 64 -39.6346 65 -38.9760
66 -39.2628 67 -40.3554 68 -39.4008 69 -40.3992 70 -40.6651
71 -39.4199 72 -40.2759 73 -40.2220 74 -39.8948 75 -40.6560
76 -39.8685 77 -95.9366 78 -96.1485 79 -95.8713 80 -95.8452
E-fermi : 0.7554 XC(G=0): -5.7059 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0317 2.00000
2 -20.8682 2.00000
3 -20.8180 2.00000
4 -20.7359 2.00000
5 -20.7269 2.00000
6 -20.5817 2.00000
7 -20.5317 2.00000
8 -20.3902 2.00000
9 -20.2523 2.00000
10 -20.2051 2.00000
11 -20.0749 2.00000
12 -19.9370 2.00000
13 -19.9263 2.00000
14 -19.7946 2.00000
15 -19.5615 2.00000
16 -16.2906 2.00000
17 -16.1454 2.00000
18 -15.6063 2.00000
19 -15.5575 2.00000
20 -13.0504 2.00000
21 -12.0090 2.00000
22 -11.0990 2.00000
23 -10.6732 2.00000
24 -10.6199 2.00000
25 -10.3519 2.00000
26 -10.1217 2.00000
27 -9.9498 2.00000
28 -9.8157 2.00000
29 -9.7545 2.00000
30 -9.4699 2.00000
31 -9.4449 2.00000
32 -9.3364 2.00000
33 -9.2638 2.00000
34 -9.1168 2.00000
35 -9.1035 2.00000
36 -9.0822 2.00000
37 -8.9931 2.00000
38 -8.9451 2.00000
39 -8.8346 2.00000
40 -8.6084 2.00000
41 -8.5469 2.00000
42 -8.4322 2.00000
43 -8.3594 2.00000
44 -8.3378 2.00000
45 -8.1881 2.00000
46 -8.0666 2.00000
47 -7.7128 2.00000
48 -7.6889 2.00000
49 -7.6541 2.00000
50 -7.4588 2.00000
51 -7.3311 2.00000
52 -7.2602 2.00000
53 -7.2067 2.00000
54 -6.9962 2.00000
55 -6.7496 2.00000
56 -6.6439 2.00000
57 -6.5664 2.00000
58 -6.5366 2.00000
59 -6.4882 2.00000
60 -6.4337 2.00000
61 -6.2524 2.00000
62 -6.1754 2.00000
63 -6.0269 2.00000
64 -5.9683 2.00000
65 -5.8862 2.00000
66 -5.8170 2.00000
67 -5.7908 2.00000
68 -5.6933 2.00000
69 -5.6225 2.00000
70 -5.5431 2.00000
71 -5.4759 2.00000
72 -5.3036 2.00000
73 -5.2181 2.00000
74 -5.1659 2.00000
75 -5.1426 2.00000
76 -5.0427 2.00000
77 -4.9299 2.00000
78 -4.7999 2.00000
79 -4.7582 2.00000
80 -4.6957 2.00000
81 -4.6112 2.00000
82 -4.5682 2.00000
83 -4.5028 2.00000
84 -4.4649 2.00000
85 -4.4394 2.00000
86 -4.4060 2.00000
87 -4.3758 2.00000
88 -4.3650 2.00000
89 -4.3419 2.00000
90 -4.2486 2.00000
91 -4.2224 2.00000
92 -4.1400 2.00000
93 -4.0839 2.00000
94 -4.0129 2.00000
95 -3.9898 2.00000
96 -3.9528 2.00000
97 -3.8652 2.00000
98 -3.7408 2.00000
99 -3.7077 2.00000
100 -3.6675 2.00000
101 -3.6273 2.00000
102 -3.5760 2.00000
103 -3.5528 2.00000
104 -3.4796 2.00000
105 -3.4387 2.00000
106 -3.3968 2.00000
107 -3.3798 2.00000
108 -3.3574 2.00000
109 -3.3252 2.00000
110 -3.2724 2.00000
111 -3.2186 2.00000
112 -3.0762 2.00000
113 -2.9605 2.00000
114 -2.8807 2.00000
115 -2.8777 2.00000
116 -2.8684 2.00000
117 -2.7583 2.00000
118 -2.7422 2.00000
119 -2.6689 2.00000
120 -2.6641 2.00000
121 -2.6327 2.00000
122 -2.6124 2.00000
123 -2.5668 2.00000
124 -2.5082 2.00000
125 -2.4458 2.00000
126 -2.3077 2.00000
127 -2.2576 2.00000
128 -2.1421 2.00000
129 -1.9298 2.00000
130 -1.7932 2.00000
131 -1.7252 2.00000
132 -1.6664 2.00000
133 -1.6145 2.00000
134 -1.4986 2.00000
135 -1.4345 2.00000
136 -1.3155 2.00000
137 -1.2847 2.00000
138 -1.2151 2.00000
139 -1.1177 2.00000
140 -1.0680 2.00000
141 -1.0366 2.00000
142 -0.9755 2.00000
143 -0.9142 2.00000
144 -0.8130 2.00000
145 -0.7081 2.00000
146 -0.6511 2.00000
147 -0.5391 2.00000
148 -0.3359 2.00000
149 -0.3001 2.00000
150 -0.0857 2.00000
151 0.2782 2.00380
152 0.5092 2.07090
153 0.9166 0.01697
154 0.9794 -0.06704
155 1.1463 -0.01847
156 1.4795 -0.00000
157 1.7035 -0.00000
158 1.7689 -0.00000
159 1.8196 -0.00000
160 1.9369 -0.00000
161 1.9766 -0.00000
162 2.0585 -0.00000
163 2.1382 -0.00000
164 2.1794 -0.00000
165 2.3026 -0.00000
166 2.3828 -0.00000
167 2.5062 -0.00000
168 2.6078 -0.00000
169 2.6725 -0.00000
170 2.7580 -0.00000
171 2.7923 -0.00000
172 2.9032 -0.00000
173 3.0089 -0.00000
174 3.1703 -0.00000
175 3.2212 -0.00000
176 3.2885 -0.00000
177 3.4102 -0.00000
178 3.4753 -0.00000
179 3.5469 -0.00000
180 3.6393 -0.00000
181 3.6986 -0.00000
182 3.7322 -0.00000
183 3.7609 -0.00000
184 3.7806 -0.00000
185 3.8751 -0.00000
186 3.9660 -0.00000
187 4.0002 -0.00000
188 4.0765 -0.00000
189 4.1110 -0.00000
190 4.1542 -0.00000
191 4.2021 -0.00000
192 4.2520 -0.00000
193 4.3530 -0.00000
194 4.4076 -0.00000
195 4.4511 -0.00000
196 4.5546 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0312 2.00000
2 -20.8447 2.00000
3 -20.8134 2.00000
4 -20.7653 2.00000
5 -20.7269 2.00000
6 -20.5794 2.00000
7 -20.5306 2.00000
8 -20.3854 2.00000
9 -20.2550 2.00000
10 -20.2048 2.00000
11 -20.0920 2.00000
12 -19.9372 2.00000
13 -19.9249 2.00000
14 -19.7776 2.00000
15 -19.5642 2.00000
16 -16.2688 2.00000
17 -16.1578 2.00000
18 -15.6552 2.00000
19 -15.5209 2.00000
20 -13.0509 2.00000
21 -12.0088 2.00000
22 -10.6801 2.00000
23 -10.6494 2.00000
24 -10.5353 2.00000
25 -10.2677 2.00000
26 -10.2399 2.00000
27 -10.0943 2.00000
28 -9.9478 2.00000
29 -9.7743 2.00000
30 -9.6861 2.00000
31 -9.5217 2.00000
32 -9.4528 2.00000
33 -9.3459 2.00000
34 -9.2611 2.00000
35 -9.2153 2.00000
36 -9.1619 2.00000
37 -9.0579 2.00000
38 -8.9103 2.00000
39 -8.9028 2.00000
40 -8.7816 2.00000
41 -8.6340 2.00000
42 -8.5450 2.00000
43 -8.4599 2.00000
44 -8.2651 2.00000
45 -8.0649 2.00000
46 -8.0169 2.00000
47 -7.8817 2.00000
48 -7.5989 2.00000
49 -7.4583 2.00000
50 -7.4350 2.00000
51 -7.3722 2.00000
52 -7.2724 2.00000
53 -7.0674 2.00000
54 -7.0190 2.00000
55 -6.7713 2.00000
56 -6.6753 2.00000
57 -6.5331 2.00000
58 -6.3781 2.00000
59 -6.3424 2.00000
60 -6.0960 2.00000
61 -6.0648 2.00000
62 -5.9947 2.00000
63 -5.9504 2.00000
64 -5.8012 2.00000
65 -5.7380 2.00000
66 -5.5783 2.00000
67 -5.5585 2.00000
68 -5.5027 2.00000
69 -5.4137 2.00000
70 -5.4029 2.00000
71 -5.2889 2.00000
72 -5.2641 2.00000
73 -5.0989 2.00000
74 -5.0208 2.00000
75 -4.8792 2.00000
76 -4.8633 2.00000
77 -4.7841 2.00000
78 -4.7134 2.00000
79 -4.6927 2.00000
80 -4.6413 2.00000
81 -4.6268 2.00000
82 -4.5427 2.00000
83 -4.4504 2.00000
84 -4.4416 2.00000
85 -4.4324 2.00000
86 -4.4023 2.00000
87 -4.3936 2.00000
88 -4.3334 2.00000
89 -4.2794 2.00000
90 -4.2712 2.00000
91 -4.2004 2.00000
92 -4.1677 2.00000
93 -4.1016 2.00000
94 -4.0504 2.00000
95 -4.0070 2.00000
96 -3.9765 2.00000
97 -3.8939 2.00000
98 -3.8542 2.00000
99 -3.8410 2.00000
100 -3.7895 2.00000
101 -3.7449 2.00000
102 -3.6742 2.00000
103 -3.6287 2.00000
104 -3.5655 2.00000
105 -3.5019 2.00000
106 -3.4833 2.00000
107 -3.3954 2.00000
108 -3.3709 2.00000
109 -3.2997 2.00000
110 -3.2810 2.00000
111 -3.2132 2.00000
112 -3.1136 2.00000
113 -3.0211 2.00000
114 -2.9864 2.00000
115 -2.9570 2.00000
116 -2.8674 2.00000
117 -2.8391 2.00000
118 -2.8236 2.00000
119 -2.7831 2.00000
120 -2.6105 2.00000
121 -2.5761 2.00000
122 -2.5547 2.00000
123 -2.5181 2.00000
124 -2.4437 2.00000
125 -2.4174 2.00000
126 -2.3913 2.00000
127 -2.3578 2.00000
128 -2.3124 2.00000
129 -2.2466 2.00000
130 -2.1393 2.00000
131 -2.1237 2.00000
132 -2.0299 2.00000
133 -1.9279 2.00000
134 -1.8504 2.00000
135 -1.7755 2.00000
136 -1.6979 2.00000
137 -1.5815 2.00000
138 -1.5448 2.00000
139 -1.3555 2.00000
140 -1.2798 2.00000
141 -1.2785 2.00000
142 -1.1350 2.00000
143 -1.0445 2.00000
144 -0.9870 2.00000
145 -0.9392 2.00000
146 -0.8647 2.00000
147 -0.8096 2.00000
148 -0.7143 2.00000
149 -0.6190 2.00000
150 -0.4421 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25553.47649-30982.19006 26112.95691 61.06644 224.19636 -85.87838
Hartree 29534.79726-26191.14004 29519.76635 42.73920 61.80596 -52.80951
E(xc) -1156.62318 -1154.57753 -1153.84177 0.10077 0.70534 -0.01185
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.6760995 -13.2418735 2.6122388 -0.5486674 -0.6155830 1.3915425
in kB 9.6561100 -10.0870924 1.9898917 -0.4179514 -0.4689248 1.0600175
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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0.449E+01 0.690E+01 0.452E+02 -.476E+01 -.756E+01 -.449E+02 0.213E+00 0.670E+00 -.240E+00 0.222E-03 -.776E-03 0.121E-02
0.620E+01 -.213E+03 0.815E+02 -.555E+01 0.212E+03 -.800E+02 -.650E+00 0.446E+00 -.160E+01 0.249E-03 -.277E-02 0.124E-02
0.408E-01 0.227E+03 0.325E+02 -.148E+00 -.225E+03 -.353E+02 0.158E+00 -.347E+01 0.415E+01 -.124E-03 -.276E-02 0.376E-02
-.586E+01 0.207E+03 -.599E+02 0.398E+01 -.204E+03 0.590E+02 0.283E+01 -.218E+01 0.497E+00 -.389E-03 0.112E-02 -.483E-03
0.256E+02 0.170E+03 0.153E+02 -.244E+02 -.170E+03 -.144E+02 -.140E+01 -.175E+00 -.950E+00 0.832E-04 -.751E-03 0.114E-03
0.265E+02 0.129E+03 0.126E+01 -.261E+02 -.129E+03 -.208E+01 -.777E+00 -.187E+00 0.120E+01 0.262E-03 -.435E-03 -.320E-03
0.288E+01 0.158E+03 0.403E+02 -.263E+01 -.160E+03 -.410E+02 -.302E+00 0.232E+01 -.147E-02 0.134E-04 0.642E-03 0.575E-03
0.332E+01 -.409E+03 -.360E+02 -.252E+01 0.409E+03 0.308E+02 -.696E+00 0.684E-01 0.510E+01 -.767E-04 0.104E-02 -.112E-02
-.113E+02 -.402E+03 0.235E+02 0.651E+01 0.401E+03 -.200E+02 0.498E+01 0.162E+01 -.352E+01 -.795E-04 0.539E-02 -.118E-03
0.102E+02 -.299E+03 0.171E+01 -.131E+02 0.291E+03 -.176E+02 0.283E+01 0.750E+01 0.159E+02 0.201E-03 -.158E-02 0.655E-03
-.347E+02 -.286E+03 -.498E+02 0.386E+02 0.277E+03 0.665E+02 -.389E+01 0.848E+01 -.169E+02 0.234E-03 0.543E-03 -.687E-03
0.661E+02 -.387E+03 0.795E+01 -.945E+02 0.409E+03 -.166E+02 0.284E+02 -.226E+02 0.856E+01 -.727E-03 0.263E-02 -.665E-03
0.642E+02 -.470E+03 -.124E+02 -.893E+02 0.493E+03 0.231E+02 0.252E+02 -.228E+02 -.108E+02 -.432E-03 0.268E-02 0.550E-03
-.590E+00 -.512E+03 0.169E+02 0.209E+02 0.539E+03 -.326E+02 -.203E+02 -.266E+02 0.157E+02 -.592E-03 0.206E-02 0.221E-03
-.459E+02 -.403E+03 0.353E+02 0.550E+02 0.392E+03 -.647E+02 -.905E+01 0.109E+02 0.295E+02 -.252E-04 0.193E-02 -.130E-02
0.194E+02 -.445E+03 0.225E+02 -.454E+02 0.467E+03 -.257E+02 0.263E+02 -.218E+02 0.317E+01 0.136E-02 0.308E-02 0.165E-02
-.383E+01 0.267E+02 0.421E+02 0.602E+01 -.450E+02 -.626E+02 -.219E+01 0.185E+02 0.204E+02 -.148E-04 -.224E-02 -.490E-02
-.182E+02 0.567E+03 -.203E+02 0.259E+02 -.556E+03 0.522E+02 -.775E+01 -.110E+02 -.318E+02 0.145E-03 0.878E-02 0.817E-02
0.621E+02 0.626E+03 0.189E+02 -.780E+02 -.653E+03 -.331E+01 0.161E+02 0.273E+02 -.161E+02 -.137E-02 0.675E-02 -.114E-01
-.369E+02 0.612E+03 -.457E+02 0.671E+02 -.632E+03 0.480E+02 -.299E+02 0.202E+02 -.219E+01 -.523E-02 0.111E-01 -.991E-02
-.321E+02 0.543E+03 -.244E+02 0.646E+02 -.554E+03 0.296E+02 -.325E+02 0.106E+02 -.508E+01 0.348E-02 -.263E-02 -.403E-02
-.695E+02 0.623E+03 0.370E+02 0.975E+02 -.644E+03 -.255E+02 -.279E+02 0.207E+02 -.115E+02 -.174E-01 0.104E-01 -.155E-01
0.424E+01 0.564E+03 -.740E+01 -.120E+02 -.550E+03 0.374E+02 0.778E+01 -.131E+02 -.303E+02 -.398E-02 0.795E-02 0.644E-02
0.416E+01 0.615E+03 -.885E+02 -.412E+01 -.642E+03 0.112E+03 -.514E-01 0.269E+02 -.236E+02 -.879E-02 0.261E-02 -.846E-02
0.381E+02 -.420E+03 0.286E+02 -.371E+02 0.419E+03 -.277E+02 -.109E+01 0.933E+00 -.721E+00 0.202E-03 0.236E-02 -.114E-02
-.249E+00 -.257E+03 0.132E+02 0.379E+00 0.257E+03 -.133E+02 -.129E+00 0.826E-01 0.599E-01 -.310E-03 -.697E-03 -.168E-03
0.525E+02 -.645E+02 0.114E+02 -.579E+02 0.648E+02 -.122E+02 0.541E+01 -.240E+00 0.796E+00 0.108E-03 -.294E-03 -.380E-04
0.461E+02 -.912E+02 0.397E+02 -.505E+02 0.898E+02 -.429E+02 0.426E+01 0.143E+01 0.311E+01 -.648E-04 0.592E-03 -.180E-03
-.211E+02 -.858E+02 0.113E+02 0.233E+02 0.908E+02 -.122E+02 -.220E+01 -.495E+01 0.953E+00 -.826E-04 -.518E-03 -.186E-04
0.894E+01 -.152E+03 0.291E+01 -.884E+01 0.158E+03 -.281E+01 -.108E+00 -.547E+01 -.107E+00 0.884E-04 0.395E-03 -.275E-03
-.221E+02 -.474E+02 0.394E+02 0.243E+02 0.437E+02 -.428E+02 -.221E+01 0.366E+01 0.348E+01 -.347E-04 -.191E-03 -.785E-05
-.110E+02 -.594E+02 -.485E+02 0.121E+02 0.579E+02 0.537E+02 -.111E+01 0.151E+01 -.516E+01 -.594E-04 -.217E-03 -.178E-03
-.303E+02 -.584E+02 -.462E+02 0.355E+02 0.590E+02 0.521E+02 -.514E+01 -.514E+00 -.591E+01 0.294E-03 0.490E-03 0.247E-03
-.298E+02 -.860E+02 0.501E+02 0.342E+02 0.869E+02 -.562E+02 -.446E+01 -.948E+00 0.610E+01 -.190E-04 0.439E-03 0.226E-03
0.311E+02 -.886E+02 -.551E+02 -.350E+02 0.891E+02 0.618E+02 0.390E+01 -.500E+00 -.679E+01 -.173E-03 0.369E-03 0.225E-03
0.233E+01 -.152E+03 -.256E+02 -.401E+01 0.159E+03 0.289E+02 0.169E+01 -.692E+01 -.338E+01 0.623E-05 0.403E-03 -.129E-03
-.493E+02 -.745E+02 -.272E+02 0.549E+02 0.748E+02 0.314E+02 -.586E+01 -.368E+00 -.430E+01 -.211E-03 0.416E-03 -.732E-04
0.275E+01 -.180E+01 -.713E+02 -.305E+01 0.210E+01 0.784E+02 0.295E+00 -.333E+00 -.693E+01 0.609E-04 -.275E-03 -.237E-02
0.154E+02 0.175E+03 0.392E+02 -.171E+02 -.182E+03 -.431E+02 0.176E+01 0.708E+01 0.384E+01 0.597E-03 0.180E-02 0.171E-02
-.176E+02 0.970E+02 0.603E+02 0.210E+02 -.971E+02 -.664E+02 -.365E+01 0.134E+00 0.650E+01 0.145E-02 0.726E-03 -.225E-02
0.610E+02 0.116E+03 0.141E+02 -.686E+02 -.118E+03 -.170E+02 0.749E+01 0.172E+01 0.277E+01 -.332E-02 0.193E-03 -.178E-02
0.528E+02 0.110E+03 -.357E+02 -.590E+02 -.112E+03 0.400E+02 0.624E+01 0.205E+01 -.440E+01 0.152E-02 0.677E-03 -.134E-02
0.420E+02 0.116E+03 0.494E+02 -.478E+02 -.118E+03 -.551E+02 0.578E+01 0.159E+01 0.546E+01 -.449E-02 0.446E-03 -.419E-02
-.198E+02 0.173E+03 0.361E+02 0.216E+02 -.180E+03 -.396E+02 -.190E+01 0.705E+01 0.350E+01 -.103E-02 0.382E-02 0.197E-02
-.546E+01 0.981E+02 0.572E+02 0.703E+01 -.982E+02 -.645E+02 -.159E+01 0.206E+00 0.741E+01 0.289E-03 0.549E-03 -.790E-03
-.117E+03 -.725E+03 -.142E+03 0.119E+03 0.726E+03 0.144E+03 -.228E+01 -.697E+00 -.194E+01 0.429E-02 0.421E-02 0.310E-02
-.127E+01 -.757E+03 0.171E+03 0.879E+00 0.758E+03 -.173E+03 0.380E+00 -.125E+01 0.274E+01 0.587E-03 0.548E-02 -.400E-03
0.121E+03 -.767E+03 -.113E+03 -.124E+03 0.768E+03 0.115E+03 0.239E+01 -.126E+01 -.120E+01 -.389E-02 0.363E-02 0.141E-02
-.128E+03 -.728E+03 -.410E+02 0.130E+03 0.729E+03 0.424E+02 -.249E+01 -.109E+01 -.136E+01 -.177E-02 0.185E-02 -.558E-03
-----------------------------------------------------------------------------------------------
0.165E+02 -.439E+02 0.417E+02 -.568E-13 -.114E-12 0.711E-14 -.164E+02 0.439E+02 -.417E+02 -.402E-01 0.868E-01 -.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11866 11.79138 0.68782 -0.040169 -0.102750 0.001946
0.02261 13.68995 4.78243 -0.015516 0.081987 0.043804
1.91336 11.76678 2.17023 0.003465 0.052451 -0.006378
1.90941 13.78139 3.41918 0.040930 0.096421 -0.031303
0.00000 6.00516 4.68704 -0.198453 -0.232811 0.913487
1.91578 6.00516 3.44091 -0.048891 -0.259212 -0.734671
0.00000 7.85188 0.68394 0.075219 -0.479578 -0.750483
1.91578 7.85188 2.02538 -0.293862 0.498965 -0.054971
0.00000 9.78944 4.73287 0.165042 -0.276165 0.062674
1.91578 9.78944 3.39507 0.162217 -0.312786 0.036072
0.03841 11.72208 6.05474 0.003580 -0.025920 -0.038811
0.02788 13.84439 10.20473 0.009729 0.154022 0.056999
1.92390 11.78680 7.48461 0.023749 0.024214 -0.015041
1.88022 13.80265 8.80866 0.006447 -0.070660 0.017725
1.91578 6.00516 8.85954 -0.742836 0.264109 -0.047066
0.00000 7.85188 6.10257 -0.044741 0.309837 -0.216469
1.91578 7.85188 7.44401 0.285728 0.248416 -0.169355
0.00000 9.78944 10.15150 0.440229 -0.270623 0.745066
1.91578 9.78944 8.81370 -0.034145 0.016901 -0.316505
3.73660 11.71532 0.73139 0.014618 0.034575 -0.001540
3.88244 13.76603 4.67642 -0.025110 0.100361 0.136344
5.78711 11.72228 2.05774 0.011681 0.016964 -0.029901
5.81555 13.65958 3.36993 -0.028488 0.043979 -0.068268
3.83155 6.00516 4.68704 -0.147561 0.718175 1.173060
5.74733 6.00516 3.44091 0.202301 -0.113086 -0.554514
3.83155 7.85188 0.68394 -0.073030 0.349140 -0.147792
5.74733 7.85188 2.02538 0.176763 0.405096 -0.151925
3.83155 9.78944 4.73287 -0.150485 -0.586077 0.235159
5.74733 9.78944 3.39507 -0.183555 -0.047735 -0.020714
3.78137 11.77408 6.01026 0.033856 0.076103 -0.007592
3.72305 13.74639 10.24539 -0.009844 0.213833 0.273694
5.72353 11.67410 7.26728 -0.054798 0.004811 -0.014863
5.71509 13.30353 9.04299 0.003759 -0.010235 -0.090107
3.83155 6.00516 10.10567 0.050798 -0.841886 1.343962
5.74733 6.00516 8.85954 0.951233 0.488832 -0.420714
5.74733 7.85188 7.44401 -0.200588 -0.130216 -0.010199
3.83155 9.78944 10.15150 -0.370755 -0.268881 0.376491
5.74733 9.78944 8.81370 -0.050659 0.342087 -0.707940
2.08600 16.84792 7.93568 0.095308 0.171762 -0.043885
3.95249 16.84364 5.42662 0.150816 0.230008 -0.069398
1.85463 15.21704 7.84891 -0.016546 -0.008870 -0.020042
4.02332 15.22973 5.53877 -0.035335 -0.388358 -0.100204
7.51690 15.00720 5.80692 0.014223 -0.075698 -0.056926
1.72944 15.15944 2.50721 0.053333 -0.075385 -0.031647
0.08881 15.29342 0.17368 -0.051894 -0.112123 0.006205
5.83071 15.01213 2.28251 0.010489 -0.034253 0.098526
3.69240 15.03133 0.51462 0.212874 -0.252543 -0.062655
5.78814 11.75566 9.81534 -0.008491 0.090282 -0.098284
-0.11574 4.61512 5.70231 -0.033147 -0.089667 0.197081
2.05101 4.55724 2.60677 0.171035 -0.085708 -0.464042
1.73914 4.49109 8.13308 0.208436 0.258749 0.117467
3.90162 4.98335 5.98285 0.010384 -0.084243 0.027940
5.74692 4.50274 2.70443 0.087021 -0.214133 -0.040316
3.83692 4.62425 0.36104 0.035458 0.148150 -0.270253
6.22806 4.53369 8.24378 -0.019332 -0.084032 -0.171118
2.40385 17.48607 6.20932 -0.004401 -0.073122 0.187587
3.95861 21.28661 5.07916 0.000217 -0.046578 -0.019244
2.87293 21.33253 4.92252 0.014789 0.005747 0.013049
1.54917 17.18405 5.58381 -0.088996 -0.012965 -0.060177
4.39563 22.27405 4.89018 0.000367 0.029720 0.005476
2.43398 18.58454 6.23754 -0.005542 0.062487 0.002151
4.39738 20.55680 4.38660 -0.013217 0.016280 0.014901
4.17556 20.98329 6.11153 -0.010464 0.013788 -0.010696
0.51146 15.04905 6.53672 0.004539 0.012538 0.006509
2.32802 15.25584 1.72091 -0.043379 -0.000829 0.066875
7.24794 15.32959 1.02061 0.038382 0.005807 -0.071809
5.61481 15.86485 2.72602 0.005349 -0.018265 -0.029234
4.50677 15.05658 1.09774 -0.215573 -0.005522 -0.147919
5.74709 11.81309 10.80748 -0.002015 -0.038341 0.221808
7.33795 3.78980 5.22943 0.032490 -0.019822 -0.121204
2.54764 4.57040 1.74073 -0.182311 -0.036222 0.392887
0.83664 4.30991 7.80535 -0.086238 -0.047683 -0.140510
3.10391 4.74717 6.51216 0.044017 0.057389 -0.087174
5.03810 4.33314 2.05334 -0.050499 0.089909 -0.209585
4.06728 3.78235 10.75624 -0.129877 0.116694 0.016633
6.43854 4.53234 7.27153 -0.019817 0.067997 0.180363
3.65316 17.30845 9.17663 -0.091803 -0.034067 -0.066309
4.02737 17.44387 3.42418 -0.007149 -0.019153 0.063485
0.42803 17.76795 8.71077 0.026638 -0.027846 -0.010363
5.61225 17.70058 6.25772 -0.047996 -0.004534 -0.025313
-----------------------------------------------------------------------------------
total drift: 0.019871 0.058780 0.004020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1400914874 eV
energy without entropy= -426.1833951279 energy(sigma->0) = -426.15452603
d Force = 0.7167582E-02[ 0.677E-02, 0.757E-02] d Energy = 0.7259498E-02-0.919E-04
d Force =-0.4985076E+01[-0.497E+01,-0.500E+01] d Ewald =-0.4985058E+01-0.175E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007259 1 .order -0.007168 -0.007567 -0.006768
(g-gl).g = 0.118E+00 g.g = 0.109E+00 gl.gl = 0.408E-01
g(Force) = 0.109E+00 g(Stress)= 0.000E+00 ortho = 0.414E-03
gamma = 2.88498
trial = 0.06868
opt step = 0.27473 (harmonic = 0.65086) maximal distance =0.04088596
next E = -426.168685 (d E = -0.03585)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7564822E-03 (-0.6239803E+00)
number of electron 305.0000094 magnetization
augmentation part -2.5782440 magnetization
free energy = -0.426139329853E+03 energy without entropy= -0.426182555569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1757140E-01 (-0.1905084E-01)
number of electron 305.0000095 magnetization
augmentation part -2.5782297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
0.9068
free energy = -0.426156901254E+03 energy without entropy= -0.426200338174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1500736E-03 (-0.2958243E-03)
number of electron 305.0000095 magnetization
augmentation part -2.5784934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
1.0773 1.8575
free energy = -0.426156751180E+03 energy without entropy= -0.426200183823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2809585E-03 (-0.3754151E-03)
number of electron 305.0000095 magnetization
augmentation part -2.5785493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.1177 0.9555 0.7551
free energy = -0.426157032139E+03 energy without entropy= -0.426200512795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2317401E-04 (-0.8489074E-04)
number of electron 305.0000095 magnetization
augmentation part -2.5788221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.4115 0.9046 0.9764 0.9764
free energy = -0.426157055313E+03 energy without entropy= -0.426200538759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1086104E-05 (-0.5763724E-04)
number of electron 305.0000095 magnetization
augmentation part -2.5788596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
2.4461 0.9051 0.9051 0.9664 0.9664
free energy = -0.426157054226E+03 energy without entropy= -0.426200554887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1637826E-04 (-0.7577524E-05)
number of electron 305.0000095 magnetization
augmentation part -2.5787120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.5064 0.9602 0.9602 1.2289 1.2289 0.7746
free energy = -0.426157070605E+03 energy without entropy= -0.426200559979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 8) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1592418E-04 (-0.1725359E-05)
number of electron 305.0000095 magnetization
augmentation part -2.5786938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
2.6053 1.4509 1.4509 0.9519 0.9519 0.9794 0.7874
free energy = -0.426157086529E+03 energy without entropy= -0.426200582300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 9) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1569803E-04 (-0.8922337E-06)
number of electron 305.0000095 magnetization
augmentation part -2.5787418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.6033 1.6738 0.9237 0.9237 0.9999 0.9999 1.0826 0.8496
free energy = -0.426157102227E+03 energy without entropy= -0.426200595775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 10) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6143800E-05 (-0.1954296E-06)
number of electron 305.0000095 magnetization
augmentation part -2.5787418 magnetization
free energy = -0.426157108371E+03 energy without entropy= -0.426200604094E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6692 2 -88.8515 3 -88.4495 4 -88.7702 5 -89.1625
6 -89.0684 7 -88.3919 8 -88.5741 9 -88.6540 10 -88.5431
11 -88.5535 12 -88.8376 13 -88.7961 14 -89.2331 15 -89.4146
16 -88.7116 17 -88.7290 18 -88.5764 19 -88.6903 20 -88.7027
21 -89.1515 22 -88.7197 23 -89.1307 24 -89.7595 25 -89.0835
26 -88.6477 27 -88.6130 28 -88.6269 29 -88.6661 30 -88.6144
31 -89.0470 32 -88.5789 33 -88.8483 34 -89.3186 35 -89.4068
36 -88.6311 37 -88.6377 38 -88.7066 39 -90.5060 40 -90.4388
41 -76.5317 42 -76.2193 43 -75.6640 44 -75.3856 45 -75.4782
46 -76.5583 47 -75.8598 48 -76.4627 49 -76.5609 50 -75.7559
51 -76.4142 52 -76.5503 53 -75.9059 54 -76.6054 55 -76.2309
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.579 0.000 -0.001 -0.002 0.001 -0.001 -0.004
26.579 37.093 0.000 -0.001 -0.003 0.001 -0.002 -0.005
0.000 0.000 4.271 0.000 -0.000 7.963 0.000 -0.000
-0.001 -0.001 0.000 4.272 0.000 0.000 7.966 0.001
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-0.004 -0.005 -0.000 0.001 7.967 -0.000 0.001 14.865
total augmentation occupancy for first ion, spin component: 1
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0.021 -0.024 -0.004 -0.046 -0.646 0.001 0.015 0.158
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25564.11219-31003.70403 26138.63316 62.58636 225.17397 -81.86763
Hartree 29548.42947-26207.45610 29536.63065 43.09545 61.48191 -52.28807
E(xc) -1156.64475 -1154.60589 -1153.82044 0.09972 0.71386 0.00626
Local -59287.59268 53154.06129-59730.38397 -96.51167 -244.89723 136.94059
n-local 1434.82411 1430.23959 1426.13975 -0.05453 3.05731 -2.48884
augment -204.94869 -210.53494 -210.54665 -0.18677 -2.30158 1.14610
Kinetic 3984.96122 3849.55016 3866.67176 -9.64743 -44.11677 -0.33674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.5013694 -13.0894317 2.6847550 -0.6188615 -0.8885221 1.1116848
in kB 9.5230081 -9.9709687 2.0451314 -0.4714222 -0.6768381 0.8468339
external PRESSURE = 0.5323903 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11883 11.79274 0.68849 -0.044524 -0.119790 -0.000635
0.02155 13.68905 4.78274 0.020363 0.084673 0.041918
1.91332 11.76597 2.17035 0.009950 0.061199 -0.010282
1.91001 13.78091 3.41835 0.012834 0.101729 -0.026004
0.00000 6.00516 4.68704 -0.194034 -0.191585 0.903496
1.91578 6.00516 3.44091 -0.051043 -0.288278 -0.772778
0.00000 7.85188 0.68394 0.076552 -0.478587 -0.748272
1.91578 7.85188 2.02538 -0.293362 0.505628 -0.048489
0.00000 9.78944 4.73287 0.165613 -0.276407 0.063666
1.91578 9.78944 3.39507 0.161063 -0.317456 0.036959
0.03849 11.72133 6.05546 -0.004327 -0.022870 -0.043788
0.02775 13.84403 10.20507 0.022158 0.166047 0.046894
1.92325 11.78564 7.48533 0.036831 0.039458 -0.020502
1.88022 13.80335 8.80741 0.003803 -0.121009 0.066929
1.91578 6.00516 8.85954 -0.764276 0.288193 -0.062941
0.00000 7.85188 6.10257 -0.046571 0.313097 -0.221892
1.91578 7.85188 7.44401 0.289256 0.254357 -0.162069
0.00000 9.78944 10.15150 0.441943 -0.266537 0.748057
1.91578 9.78944 8.81370 -0.034797 0.011524 -0.315155
3.73670 11.71494 0.73107 0.008981 0.037947 0.004650
3.88121 13.76616 4.67590 0.007794 0.094810 0.134402
5.78665 11.72280 2.05770 0.016362 0.011280 -0.029491
5.81722 13.65950 3.37010 -0.068621 0.053014 -0.081965
3.83155 6.00516 4.68704 -0.127677 0.718135 1.151700
5.74733 6.00516 3.44091 0.196115 -0.130073 -0.584000
3.83155 7.85188 0.68394 -0.079180 0.351154 -0.149836
5.74733 7.85188 2.02538 0.182621 0.410328 -0.144043
3.83155 9.78944 4.73287 -0.149717 -0.585259 0.234394
5.74733 9.78944 3.39507 -0.183068 -0.043943 -0.025234
3.78142 11.77389 6.01055 0.021954 0.077392 -0.012599
3.72256 13.74627 10.24594 -0.003049 0.218489 0.267094
5.72294 11.67381 7.26722 -0.049152 0.003339 -0.018970
5.71565 13.30070 9.04427 -0.011315 0.044446 -0.116416
3.83155 6.00516 10.10567 0.042643 -0.804709 1.344783
5.74733 6.00516 8.85954 0.942486 0.478416 -0.419952
5.74733 7.85188 7.44401 -0.202306 -0.129252 -0.008530
3.83155 9.78944 10.15150 -0.368914 -0.272299 0.375612
5.74733 9.78944 8.81370 -0.051849 0.337005 -0.711141
2.08610 16.84747 7.93546 0.092817 0.174922 0.006587
3.95099 16.84598 5.42703 0.185142 0.094089 -0.086362
1.85527 15.21587 7.85036 -0.015989 0.058510 -0.056984
4.02402 15.22827 5.53928 -0.050139 -0.270523 -0.101187
7.51605 15.00686 5.80674 0.030979 -0.072780 -0.038219
1.72863 15.15964 2.50699 0.066511 -0.083095 -0.039679
0.08852 15.29363 0.17367 -0.060378 -0.121745 0.013150
5.83106 15.01224 2.28105 0.013027 -0.037571 0.124743
3.69299 15.03164 0.51549 0.178002 -0.264459 -0.093408
5.78812 11.75449 9.81372 -0.007598 0.066466 -0.039283
-0.11702 4.61909 5.70577 -0.036769 -0.130644 0.177068
2.04432 4.56162 2.59715 0.041000 -0.077456 -0.221904
1.73590 4.49854 8.12242 0.080604 0.182469 0.062946
3.90346 4.97788 5.97823 0.021502 -0.072017 0.018417
5.73795 4.50684 2.69387 -0.035959 -0.199452 -0.145074
3.83472 4.62668 0.36507 0.056760 0.144155 -0.301920
6.21650 4.53251 8.23850 -0.042641 -0.086090 -0.079505
2.40344 17.48594 6.21002 -0.021210 -0.059152 0.178965
3.95794 21.28772 5.07956 0.004072 -0.027094 -0.015379
2.87236 21.33356 4.92307 0.011350 0.005082 0.014094
1.54891 17.18423 5.58413 -0.090081 -0.014636 -0.059323
4.39481 22.27548 4.89035 -0.003481 0.023052 0.008258
2.43405 18.58447 6.23710 -0.009363 0.061839 0.008977
4.39675 20.55884 4.38689 -0.007269 0.003243 0.004024
4.17571 20.98441 6.11165 -0.011537 0.013193 -0.007421
0.51106 15.04863 6.53674 -0.012471 0.009335 -0.011487
2.32801 15.25541 1.72073 -0.052007 0.001096 0.076614
7.24712 15.32813 1.02078 0.043949 0.010282 -0.080546
5.61547 15.86427 2.72660 0.008968 -0.025714 -0.039501
4.50676 15.05618 1.09774 -0.184299 -0.003059 -0.125184
5.74725 11.81402 10.80636 0.001030 -0.051412 0.207466
7.33093 3.79797 5.22784 0.037262 -0.036343 -0.099239
2.54375 4.56999 1.73965 -0.070066 -0.017695 0.200456
0.83648 4.32108 7.77438 0.056468 -0.000838 -0.087578
3.10405 4.74712 6.50597 0.023240 0.038294 -0.053182
5.04327 4.36381 2.01473 0.062444 0.099099 -0.094893
4.04473 3.78606 10.74821 -0.119482 0.083987 0.041284
6.41923 4.53003 7.26726 0.006487 0.069135 0.108225
3.65427 17.30871 9.17804 -0.118017 -0.041448 -0.090057
4.02783 17.44469 3.42386 -0.013337 -0.019878 0.074590
0.42691 17.76785 8.71186 0.052073 -0.042536 -0.023860
5.61148 17.69957 6.25808 -0.043127 0.003786 -0.020257
-----------------------------------------------------------------------------------
total drift: 0.012027 0.074755 0.003753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1571083707 eV
energy without entropy= -426.2006040940 energy(sigma->0) = -426.17160695
d Force = 0.1677190E-01[ 0.132E-01, 0.203E-01] d Energy = 0.1701688E-01-0.245E-03
d Force =-0.1479865E+02[-0.147E+02,-0.149E+02] d Ewald =-0.1479801E+02-0.644E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.6062939E-01 (-0.2463936E+01)
number of electron 305.0000048 magnetization
augmentation part -2.5784932 magnetization
free energy = -0.426096472833E+03 energy without entropy= -0.426139782987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6914164E-01 (-0.7481772E-01)
number of electron 305.0000047 magnetization
augmentation part -2.5799454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
0.8939
free energy = -0.426165614478E+03 energy without entropy= -0.426209284257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1196915E-02 (-0.1200630E-02)
number of electron 305.0000048 magnetization
augmentation part -2.5798901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
1.0752 1.8208
free energy = -0.426164417562E+03 energy without entropy= -0.426208123978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9666387E-03 (-0.1557721E-02)
number of electron 305.0000048 magnetization
augmentation part -2.5819842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
2.0634 0.9313 0.7883
free energy = -0.426165384201E+03 energy without entropy= -0.426209201539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 5) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3701186E-04 (-0.3303518E-03)
number of electron 305.0000047 magnetization
augmentation part -2.5825140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.4223 0.9035 0.9930 0.9930
free energy = -0.426165421213E+03 energy without entropy= -0.426209233860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3218429E-04 (-0.2397605E-03)
number of electron 305.0000048 magnetization
augmentation part -2.5816954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.4373 0.9124 0.9124 0.9713 0.9713
free energy = -0.426165453397E+03 energy without entropy= -0.426209301362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4397972E-04 (-0.2709899E-04)
number of electron 305.0000048 magnetization
augmentation part -2.5815216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.4952 0.9836 0.9836 1.2533 1.2533 0.7659
free energy = -0.426165497377E+03 energy without entropy= -0.426209326030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 8) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5197022E-04 (-0.1038174E-04)
number of electron 305.0000048 magnetization
augmentation part -2.5814195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.5869 1.4145 1.4145 0.9478 0.9478 0.9469 0.7985
free energy = -0.426165549347E+03 energy without entropy= -0.426209384214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 9) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4217894E-04 (-0.2800173E-05)
number of electron 305.0000048 magnetization
augmentation part -2.5815255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
2.5948 1.7070 0.9201 0.9201 1.0976 0.8505 0.9770 0.9770
free energy = -0.426165591526E+03 energy without entropy= -0.426209428441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 10) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2226973E-04 (-0.5106166E-06)
number of electron 305.0000048 magnetization
augmentation part -2.5815487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.6957 2.1659 1.0025 1.0025 1.0862 1.0862 0.8995 0.8537 0.8537
free energy = -0.426165613796E+03 energy without entropy= -0.426209454121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 11) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2761041E-04 (-0.1611992E-05)
number of electron 305.0000048 magnetization
augmentation part -2.5814449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.6982 2.1326 0.9992 0.9992 1.0858 1.0858 0.9291 0.7951 0.7951 0.4301
free energy = -0.426165641406E+03 energy without entropy= -0.426209480834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 12) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6880062E-05 (-0.3890009E-06)
number of electron 305.0000048 magnetization
augmentation part -2.5814449 magnetization
free energy = -0.426165648286E+03 energy without entropy= -0.426209490029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6707 2 -88.8546 3 -88.4509 4 -88.7697 5 -89.1683
6 -89.0711 7 -88.3992 8 -88.5736 9 -88.6538 10 -88.5419
11 -88.5539 12 -88.8343 13 -88.7954 14 -89.2337 15 -89.4183
16 -88.7139 17 -88.7295 18 -88.5800 19 -88.6904 20 -88.7039
21 -89.1464 22 -88.7207 23 -89.1301 24 -89.7576 25 -89.0745
26 -88.6528 27 -88.6159 28 -88.6281 29 -88.6662 30 -88.6139
31 -89.0463 32 -88.5756 33 -88.8429 34 -89.3282 35 -89.3973
36 -88.6323 37 -88.6399 38 -88.7079 39 -90.5396 40 -90.4648
41 -76.5618 42 -76.1996 43 -75.6711 44 -75.3844 45 -75.4731
46 -76.5559 47 -75.8591 48 -76.4829 49 -76.5981 50 -75.7326
51 -76.4074 52 -76.5569 53 -75.8440 54 -76.6577 55 -76.2152
56 -54.0690 57 -53.0923 58 -36.6520 59 -37.9025 60 -36.6331
61 -37.9249 62 -36.5930 63 -36.6325 64 -39.6397 65 -38.9595
66 -39.2396 67 -40.3450 68 -39.4265 69 -40.3921 70 -40.7073
71 -39.5831 72 -40.1236 73 -40.2447 74 -39.5634 75 -40.6931
76 -39.9455 77 -95.9438 78 -96.1691 79 -95.8847 80 -95.8748
E-fermi : 0.7554 XC(G=0): -5.6907 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0715 2.00000
2 -20.9150 2.00000
3 -20.8150 2.00000
4 -20.8086 2.00000
5 -20.7623 2.00000
6 -20.5805 2.00000
7 -20.5372 2.00000
8 -20.4062 2.00000
9 -20.1986 2.00000
10 -20.0788 2.00000
11 -20.0345 2.00000
12 -19.9729 2.00000
13 -19.9346 2.00000
14 -19.7831 2.00000
15 -19.5537 2.00000
16 -16.3104 2.00000
17 -16.1466 2.00000
18 -15.6338 2.00000
19 -15.5590 2.00000
20 -13.1148 2.00000
21 -12.0227 2.00000
22 -11.0996 2.00000
23 -10.6836 2.00000
24 -10.6145 2.00000
25 -10.3438 2.00000
26 -10.1334 2.00000
27 -9.9440 2.00000
28 -9.8192 2.00000
29 -9.7460 2.00000
30 -9.4603 2.00000
31 -9.4484 2.00000
32 -9.3395 2.00000
33 -9.2635 2.00000
34 -9.1187 2.00000
35 -9.1148 2.00000
36 -9.0602 2.00000
37 -8.9854 2.00000
38 -8.9556 2.00000
39 -8.8315 2.00000
40 -8.6086 2.00000
41 -8.5153 2.00000
42 -8.4335 2.00000
43 -8.3563 2.00000
44 -8.3323 2.00000
45 -8.1891 2.00000
46 -8.0672 2.00000
47 -7.7298 2.00000
48 -7.6909 2.00000
49 -7.6505 2.00000
50 -7.4664 2.00000
51 -7.3399 2.00000
52 -7.2705 2.00000
53 -7.2128 2.00000
54 -7.0107 2.00000
55 -6.7706 2.00000
56 -6.6458 2.00000
57 -6.5721 2.00000
58 -6.5449 2.00000
59 -6.4979 2.00000
60 -6.4386 2.00000
61 -6.2631 2.00000
62 -6.1897 2.00000
63 -6.0417 2.00000
64 -5.9676 2.00000
65 -5.9050 2.00000
66 -5.8367 2.00000
67 -5.8029 2.00000
68 -5.6989 2.00000
69 -5.6256 2.00000
70 -5.5481 2.00000
71 -5.4842 2.00000
72 -5.3154 2.00000
73 -5.2341 2.00000
74 -5.1760 2.00000
75 -5.1430 2.00000
76 -5.0521 2.00000
77 -4.9430 2.00000
78 -4.8140 2.00000
79 -4.7814 2.00000
80 -4.7165 2.00000
81 -4.6255 2.00000
82 -4.5851 2.00000
83 -4.5145 2.00000
84 -4.4744 2.00000
85 -4.4551 2.00000
86 -4.4187 2.00000
87 -4.3807 2.00000
88 -4.3667 2.00000
89 -4.3476 2.00000
90 -4.2686 2.00000
91 -4.2380 2.00000
92 -4.1459 2.00000
93 -4.0915 2.00000
94 -4.0092 2.00000
95 -3.9900 2.00000
96 -3.9581 2.00000
97 -3.8682 2.00000
98 -3.7212 2.00000
99 -3.7024 2.00000
100 -3.6576 2.00000
101 -3.6215 2.00000
102 -3.5634 2.00000
103 -3.5534 2.00000
104 -3.4883 2.00000
105 -3.4522 2.00000
106 -3.3914 2.00000
107 -3.3836 2.00000
108 -3.3574 2.00000
109 -3.3380 2.00000
110 -3.2815 2.00000
111 -3.2151 2.00000
112 -3.0752 2.00000
113 -2.9754 2.00000
114 -2.8904 2.00000
115 -2.8783 2.00000
116 -2.8676 2.00000
117 -2.7737 2.00000
118 -2.7596 2.00000
119 -2.6714 2.00000
120 -2.6692 2.00000
121 -2.6441 2.00000
122 -2.6107 2.00000
123 -2.5646 2.00000
124 -2.5160 2.00000
125 -2.4522 2.00000
126 -2.3088 2.00000
127 -2.2537 2.00000
128 -2.1444 2.00000
129 -1.9329 2.00000
130 -1.7899 2.00000
131 -1.7264 2.00000
132 -1.6673 2.00000
133 -1.6185 2.00000
134 -1.5083 2.00000
135 -1.4359 2.00000
136 -1.3184 2.00000
137 -1.2862 2.00000
138 -1.2070 2.00000
139 -1.1262 2.00000
140 -1.0736 2.00000
141 -1.0368 2.00000
142 -0.9756 2.00000
143 -0.9144 2.00000
144 -0.8131 2.00000
145 -0.7074 2.00000
146 -0.6510 2.00000
147 -0.5411 2.00000
148 -0.3344 2.00000
149 -0.3054 2.00000
150 -0.0841 2.00000
151 0.2833 2.00422
152 0.5073 2.07084
153 0.9147 0.02169
154 0.9824 -0.06811
155 1.1322 -0.02283
156 1.4779 -0.00000
157 1.7051 -0.00000
158 1.7619 -0.00000
159 1.8167 -0.00000
160 1.9372 -0.00000
161 1.9727 -0.00000
162 2.0562 -0.00000
163 2.1425 -0.00000
164 2.1810 -0.00000
165 2.3053 -0.00000
166 2.3849 -0.00000
167 2.5047 -0.00000
168 2.6108 -0.00000
169 2.6670 -0.00000
170 2.7558 -0.00000
171 2.7927 -0.00000
172 2.9023 -0.00000
173 3.0106 -0.00000
174 3.1709 -0.00000
175 3.2169 -0.00000
176 3.2868 -0.00000
177 3.4092 -0.00000
178 3.4702 -0.00000
179 3.5474 -0.00000
180 3.6417 -0.00000
181 3.6936 -0.00000
182 3.7350 -0.00000
183 3.7408 -0.00000
184 3.7731 -0.00000
185 3.8753 -0.00000
186 3.9649 -0.00000
187 4.0099 -0.00000
188 4.0736 -0.00000
189 4.1120 -0.00000
190 4.1403 -0.00000
191 4.1997 -0.00000
192 4.2443 -0.00000
193 4.3523 -0.00000
194 4.4061 -0.00000
195 4.4488 -0.00000
196 4.5494 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0711 2.00000
2 -20.8980 2.00000
3 -20.8210 2.00000
4 -20.8038 2.00000
5 -20.7759 2.00000
6 -20.5800 2.00000
7 -20.5402 2.00000
8 -20.3994 2.00000
9 -20.2008 2.00000
10 -20.0959 2.00000
11 -20.0341 2.00000
12 -19.9732 2.00000
13 -19.9332 2.00000
14 -19.7660 2.00000
15 -19.5566 2.00000
16 -16.2914 2.00000
17 -16.1559 2.00000
18 -15.6755 2.00000
19 -15.5301 2.00000
20 -13.1152 2.00000
21 -12.0225 2.00000
22 -10.6836 2.00000
23 -10.6508 2.00000
24 -10.5405 2.00000
25 -10.2735 2.00000
26 -10.2285 2.00000
27 -10.0785 2.00000
28 -9.9575 2.00000
29 -9.7714 2.00000
30 -9.6866 2.00000
31 -9.5249 2.00000
32 -9.4554 2.00000
33 -9.3442 2.00000
34 -9.2594 2.00000
35 -9.2152 2.00000
36 -9.1689 2.00000
37 -9.0608 2.00000
38 -8.9021 2.00000
39 -8.8974 2.00000
40 -8.7878 2.00000
41 -8.5814 2.00000
42 -8.5430 2.00000
43 -8.4642 2.00000
44 -8.2611 2.00000
45 -8.0631 2.00000
46 -8.0152 2.00000
47 -7.8885 2.00000
48 -7.6130 2.00000
49 -7.4695 2.00000
50 -7.4438 2.00000
51 -7.3751 2.00000
52 -7.2803 2.00000
53 -7.0690 2.00000
54 -7.0281 2.00000
55 -6.7857 2.00000
56 -6.6886 2.00000
57 -6.5436 2.00000
58 -6.3891 2.00000
59 -6.3471 2.00000
60 -6.1111 2.00000
61 -6.0844 2.00000
62 -6.0037 2.00000
63 -5.9583 2.00000
64 -5.8207 2.00000
65 -5.7522 2.00000
66 -5.5826 2.00000
67 -5.5669 2.00000
68 -5.5123 2.00000
69 -5.4335 2.00000
70 -5.4087 2.00000
71 -5.3112 2.00000
72 -5.2794 2.00000
73 -5.1162 2.00000
74 -5.0310 2.00000
75 -4.8843 2.00000
76 -4.8571 2.00000
77 -4.7891 2.00000
78 -4.7292 2.00000
79 -4.7042 2.00000
80 -4.6562 2.00000
81 -4.6330 2.00000
82 -4.5500 2.00000
83 -4.4640 2.00000
84 -4.4512 2.00000
85 -4.4314 2.00000
86 -4.4167 2.00000
87 -4.4079 2.00000
88 -4.3419 2.00000
89 -4.2899 2.00000
90 -4.2698 2.00000
91 -4.2078 2.00000
92 -4.1674 2.00000
93 -4.1154 2.00000
94 -4.0618 2.00000
95 -4.0202 2.00000
96 -3.9841 2.00000
97 -3.8923 2.00000
98 -3.8526 2.00000
99 -3.8314 2.00000
100 -3.7632 2.00000
101 -3.7470 2.00000
102 -3.6774 2.00000
103 -3.6389 2.00000
104 -3.5760 2.00000
105 -3.4979 2.00000
106 -3.4891 2.00000
107 -3.4052 2.00000
108 -3.3775 2.00000
109 -3.3003 2.00000
110 -3.2868 2.00000
111 -3.2130 2.00000
112 -3.1146 2.00000
113 -3.0359 2.00000
114 -2.9948 2.00000
115 -2.9614 2.00000
116 -2.8715 2.00000
117 -2.8375 2.00000
118 -2.8159 2.00000
119 -2.7833 2.00000
120 -2.6211 2.00000
121 -2.5822 2.00000
122 -2.5650 2.00000
123 -2.5160 2.00000
124 -2.4440 2.00000
125 -2.4217 2.00000
126 -2.3957 2.00000
127 -2.3602 2.00000
128 -2.3112 2.00000
129 -2.2517 2.00000
130 -2.1376 2.00000
131 -2.1220 2.00000
132 -2.0282 2.00000
133 -1.9358 2.00000
134 -1.8509 2.00000
135 -1.7659 2.00000
136 -1.7061 2.00000
137 -1.5853 2.00000
138 -1.5384 2.00000
139 -1.3572 2.00000
140 -1.2865 2.00000
141 -1.2827 2.00000
142 -1.1380 2.00000
143 -1.0439 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25585.53189-31046.77133 26189.19846 65.94031 226.29865 -74.40613
Hartree 29575.68192-26240.14117 29570.00245 43.88590 60.74984 -51.19074
E(xc) -1156.65236 -1154.62706 -1153.74199 0.09911 0.72939 0.04295
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.1041226 -12.8338221 2.6742153 -0.7360457 -1.5247656 0.3996245
in kB 9.2204025 -9.7762563 2.0371027 -0.5606881 -1.1615012 0.3044169
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.274E+01 0.617E+03 -.895E+02 -.256E+01 -.644E+03 0.113E+03 -.272E+00 0.270E+02 -.238E+02 0.325E-02 0.394E-02 0.469E-03
0.385E+02 -.420E+03 0.282E+02 -.375E+02 0.419E+03 -.273E+02 -.107E+01 0.945E+00 -.765E+00 -.184E-03 0.110E-02 -.119E-03
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0.525E+02 -.644E+02 0.113E+02 -.579E+02 0.647E+02 -.121E+02 0.542E+01 -.241E+00 0.796E+00 0.552E-04 -.722E-03 0.299E-03
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0.310E+02 -.882E+02 -.548E+02 -.348E+02 0.886E+02 0.615E+02 0.389E+01 -.458E+00 -.675E+01 0.581E-04 0.184E-03 -.548E-04
0.230E+01 -.152E+03 -.261E+02 -.396E+01 0.159E+03 0.294E+02 0.168E+01 -.688E+01 -.341E+01 -.944E-04 0.441E-03 0.337E-03
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0.270E+01 -.232E+01 -.711E+02 -.298E+01 0.263E+01 0.782E+02 0.288E+00 -.380E+00 -.687E+01 -.106E-04 -.567E-04 0.254E-03
0.168E+02 0.174E+03 0.406E+02 -.187E+02 -.181E+03 -.447E+02 0.191E+01 0.695E+01 0.396E+01 -.647E-04 0.222E-03 -.129E-04
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0.580E+02 0.115E+03 0.172E+02 -.646E+02 -.116E+03 -.203E+02 0.701E+01 0.155E+01 0.311E+01 0.856E-03 0.506E-03 0.366E-03
0.535E+02 0.109E+03 -.356E+02 -.599E+02 -.111E+03 0.400E+02 0.635E+01 0.193E+01 -.440E+01 -.436E-03 0.421E-03 0.561E-03
0.339E+02 0.108E+03 0.520E+02 -.385E+02 -.109E+03 -.573E+02 0.496E+01 0.874E+00 0.561E+01 0.588E-03 0.129E-02 0.672E-03
-.145E+02 0.173E+03 0.390E+02 0.158E+02 -.180E+03 -.427E+02 -.139E+01 0.699E+01 0.379E+01 -.884E-04 0.104E-03 -.127E-02
-.427E+01 0.989E+02 0.588E+02 0.579E+01 -.991E+02 -.665E+02 -.146E+01 0.236E+00 0.767E+01 0.433E-04 0.530E-03 0.916E-04
-.116E+03 -.725E+03 -.141E+03 0.118E+03 0.726E+03 0.143E+03 -.238E+01 -.720E+00 -.203E+01 -.863E-03 0.115E-02 -.258E-02
-.142E+01 -.757E+03 0.170E+03 0.105E+01 0.758E+03 -.173E+03 0.341E+00 -.125E+01 0.279E+01 -.225E-03 0.109E-02 0.214E-02
0.120E+03 -.766E+03 -.113E+03 -.123E+03 0.768E+03 0.114E+03 0.248E+01 -.131E+01 -.126E+01 0.748E-03 0.104E-02 -.266E-02
-.128E+03 -.728E+03 -.411E+02 0.130E+03 0.729E+03 0.425E+02 -.248E+01 -.105E+01 -.135E+01 0.643E-03 0.200E-02 -.294E-03
-----------------------------------------------------------------------------------------------
0.138E+02 -.462E+02 0.441E+02 -.114E-12 -.568E-12 0.213E-12 -.138E+02 0.462E+02 -.442E+02 0.982E-02 0.542E-01 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11918 11.79546 0.68985 -0.052530 -0.154112 -0.005596
0.01943 13.68726 4.78335 0.087850 0.089222 0.037430
1.91324 11.76437 2.17058 0.021099 0.077413 -0.018910
1.91122 13.77993 3.41669 -0.040742 0.113042 -0.016061
0.00000 6.00516 4.68704 -0.183904 -0.106547 0.882084
1.91578 6.00516 3.44091 -0.055605 -0.350195 -0.851587
0.00000 7.85188 0.68394 0.078900 -0.475744 -0.743487
1.91578 7.85188 2.02538 -0.292557 0.519290 -0.035560
0.00000 9.78944 4.73287 0.166430 -0.276278 0.065885
1.91578 9.78944 3.39507 0.158220 -0.326203 0.038964
0.03866 11.71983 6.05689 -0.018777 -0.020202 -0.050358
0.02749 13.84331 10.20574 0.046797 0.189000 0.027120
1.92197 11.78333 7.48678 0.059660 0.068280 -0.033565
1.88022 13.80475 8.80493 -0.001305 -0.225701 0.164536
1.91578 6.00516 8.85954 -0.808685 0.328840 -0.099160
0.00000 7.85188 6.10257 -0.050291 0.320358 -0.232314
1.91578 7.85188 7.44401 0.296119 0.267690 -0.147108
0.00000 9.78944 10.15150 0.444898 -0.257906 0.753819
1.91578 9.78944 8.81370 -0.036353 0.001264 -0.312254
3.73689 11.71416 0.73043 -0.002507 0.045299 0.017035
3.87876 13.76641 4.67486 0.070414 0.083493 0.129855
5.78575 11.72383 2.05763 0.027014 0.001226 -0.030471
5.82054 13.65936 3.37044 -0.144151 0.070068 -0.112198
3.83155 6.00516 4.68704 -0.087952 0.718034 1.109221
5.74733 6.00516 3.44091 0.181459 -0.174488 -0.649206
3.83155 7.85188 0.68394 -0.091916 0.356296 -0.154087
5.74733 7.85188 2.02538 0.193941 0.422046 -0.127970
3.83155 9.78944 4.73287 -0.148479 -0.582796 0.233034
5.74733 9.78944 3.39507 -0.182383 -0.035639 -0.034137
3.78153 11.77351 6.01114 -0.002227 0.080559 -0.022709
3.72158 13.74604 10.24706 0.010194 0.228264 0.254034
5.72175 11.67323 7.26711 -0.030763 0.002785 -0.029842
5.71678 13.29504 9.04681 -0.043944 0.151337 -0.168063
3.83155 6.00516 10.10567 0.028453 -0.727094 1.343656
5.74733 6.00516 8.85954 0.926554 0.451558 -0.422107
5.74733 7.85188 7.44401 -0.205821 -0.126653 -0.005233
3.83155 9.78944 10.15150 -0.365555 -0.278410 0.374094
5.74733 9.78944 8.81370 -0.054615 0.327222 -0.717349
2.08629 16.84656 7.93503 0.088602 0.180990 0.107355
3.94798 16.85066 5.42785 0.260930 -0.172599 -0.130514
1.85657 15.21353 7.85327 -0.016014 0.196301 -0.134445
4.02543 15.22536 5.54029 -0.080634 -0.039343 -0.103560
7.51435 15.00619 5.80637 0.064625 -0.065961 -0.000318
1.72702 15.16003 2.50655 0.093645 -0.098909 -0.055520
0.08796 15.29405 0.17366 -0.077871 -0.141134 0.027425
5.83174 15.01246 2.27814 0.017780 -0.043411 0.178936
3.69419 15.03224 0.51725 0.104953 -0.287888 -0.155944
5.78808 11.75214 9.81047 -0.006347 0.015324 0.079017
-0.11957 4.62703 5.71270 -0.044113 -0.220988 0.133007
2.03093 4.57039 2.57793 -0.239019 -0.049552 0.283777
1.72941 4.51345 8.10110 -0.201542 0.027461 -0.074855
3.90713 4.96693 5.96899 0.042236 -0.045695 0.002240
5.72000 4.51503 2.67275 -0.373577 -0.155590 -0.506341
3.83033 4.63153 0.37312 0.111610 0.075220 -0.406688
6.19339 4.53013 8.22794 -0.087551 -0.084918 0.111394
2.40263 17.48566 6.21140 -0.056731 -0.031400 0.159609
3.95662 21.28993 5.08035 0.010287 0.012318 -0.007185
2.87123 21.33562 4.92418 0.003930 0.004274 0.016201
1.54838 17.18460 5.58477 -0.092679 -0.017425 -0.057530
4.39317 22.27833 4.89070 -0.011461 0.010537 0.013829
2.43420 18.58433 6.23621 -0.017400 0.061378 0.022740
4.39550 20.56291 4.38747 0.004423 -0.022383 -0.017827
4.17600 20.98664 6.11190 -0.014027 0.012430 -0.000668
0.51024 15.04780 6.53679 -0.046606 0.003670 -0.047130
2.32800 15.25455 1.72035 -0.069701 0.005618 0.096335
7.24547 15.32520 1.02111 0.055006 0.020001 -0.098581
5.61679 15.86311 2.72776 0.015793 -0.040196 -0.060170
4.50673 15.05537 1.09775 -0.120943 0.002339 -0.078886
5.74756 11.81587 10.80413 0.006539 -0.077083 0.181388
7.31689 3.81432 5.22466 0.049152 -0.063151 -0.049001
2.53598 4.56916 1.73749 0.177630 0.012741 -0.199691
0.83615 4.34341 7.71244 0.370019 0.096926 0.054436
3.10433 4.74700 6.49358 -0.017167 0.001318 0.013213
5.05362 4.42514 1.93751 0.381649 0.099328 0.297340
3.99962 3.79347 10.73216 -0.107873 0.081307 0.129477
6.38061 4.52541 7.25873 0.053989 0.072217 -0.035124
3.65647 17.30922 9.18087 -0.171814 -0.055453 -0.136067
4.02874 17.44632 3.42323 -0.025380 -0.021831 0.098397
0.42468 17.76766 8.71403 0.101910 -0.071786 -0.050824
5.60995 17.69754 6.25878 -0.033201 0.020380 -0.010680
-----------------------------------------------------------------------------------
total drift: 0.027420 0.062649 -0.004534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1656482863 eV
energy without entropy= -426.2094900293 energy(sigma->0) = -426.18026220
d Force = 0.7462939E-02[-0.116E-01, 0.265E-01] d Energy = 0.8539916E-02-0.108E-02
d Force =-0.2892505E+02[-0.285E+02,-0.294E+02] d Ewald =-0.2891770E+02-0.735E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4787340E-02 (-0.2270718E+00)
number of electron 305.0000073 magnetization
augmentation part -2.5800179 magnetization
free energy = -0.426160854066E+03 energy without entropy= -0.426204750775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.6309126E-02 (-0.6878718E-02)
number of electron 305.0000073 magnetization
augmentation part -2.5796422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
0.8960
free energy = -0.426167163192E+03 energy without entropy= -0.426210916181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7361592E-04 (-0.1173664E-03)
number of electron 305.0000073 magnetization
augmentation part -2.5799216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
1.0935 1.7593
free energy = -0.426167089576E+03 energy without entropy= -0.426210884617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1176863E-03 (-0.1630775E-03)
number of electron 305.0000073 magnetization
augmentation part -2.5810709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.0479 0.9312 0.7573
free energy = -0.426167207263E+03 energy without entropy= -0.426210959723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1509328E-05 (-0.3409620E-04)
number of electron 305.0000073 magnetization
augmentation part -2.5806607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.3882 0.8948 0.9500 0.9500
free energy = -0.426167208772E+03 energy without entropy= -0.426210961422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 6) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3158679E-05 (-0.2312671E-04)
number of electron 305.0000073 magnetization
augmentation part -2.5803332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.4335 0.8553 0.8553 0.9589 0.9589
free energy = -0.426167205613E+03 energy without entropy= -0.426210945803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 7) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.4123009E-05 (-0.3144637E-05)
number of electron 305.0000073 magnetization
augmentation part -2.5803332 magnetization
free energy = -0.426167209736E+03 energy without entropy= -0.426210959367E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6709 2 -88.8544 3 -88.4512 4 -88.7705 5 -89.1671
6 -89.0707 7 -88.3975 8 -88.5743 9 -88.6546 10 -88.5430
11 -88.5545 12 -88.8360 13 -88.7963 14 -89.2343 15 -89.4178
16 -88.7138 17 -88.7299 18 -88.5796 19 -88.6911 20 -88.7042
21 -89.1487 22 -88.7211 23 -89.1310 24 -89.7587 25 -89.0777
26 -88.6518 27 -88.6156 28 -88.6285 29 -88.6669 30 -88.6148
31 -89.0472 32 -88.5773 33 -88.8451 34 -89.3256 35 -89.4008
36 -88.6326 37 -88.6399 38 -88.7082 39 -90.5308 40 -90.4586
41 -76.5537 42 -76.2073 43 -75.6699 44 -75.3851 45 -75.4753
46 -76.5571 47 -75.8601 48 -76.4769 49 -76.5854 50 -75.7408
51 -76.4118 52 -76.5548 53 -75.8640 54 -76.6390 55 -76.2211
56 -54.0602 57 -53.0920 58 -36.6509 59 -37.8941 60 -36.6344
61 -37.9163 62 -36.5897 63 -36.6313 64 -39.6395 65 -38.9632
66 -39.2446 67 -40.3478 68 -39.4218 69 -40.3937 70 -40.6991
71 -39.5492 72 -40.1597 73 -40.2408 74 -39.6419 75 -40.6892
76 -39.9313 77 -95.9437 78 -96.1663 79 -95.8835 80 -95.8705
E-fermi : 0.7550 XC(G=0): -5.7020 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0636 2.00000
2 -20.9048 2.00000
3 -20.8110 2.00000
4 -20.7988 2.00000
5 -20.7565 2.00000
6 -20.5715 2.00000
7 -20.5498 2.00000
8 -20.4046 2.00000
9 -20.2108 2.00000
10 -20.0786 2.00000
11 -20.0760 2.00000
12 -19.9662 2.00000
13 -19.9339 2.00000
14 -19.7858 2.00000
15 -19.5557 2.00000
16 -16.3079 2.00000
17 -16.1480 2.00000
18 -15.6300 2.00000
19 -15.5602 2.00000
20 -13.1037 2.00000
21 -12.0214 2.00000
22 -11.1000 2.00000
23 -10.6819 2.00000
24 -10.6162 2.00000
25 -10.3462 2.00000
26 -10.1316 2.00000
27 -9.9460 2.00000
28 -9.8191 2.00000
29 -9.7485 2.00000
30 -9.4629 2.00000
31 -9.4484 2.00000
32 -9.3391 2.00000
33 -9.2642 2.00000
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184 4.2700 -0.00000
185 4.3508 -0.00000
186 4.4117 -0.00000
187 4.4517 -0.00000
188 4.4733 -0.00000
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193 4.7512 -0.00000
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195 4.8252 -0.00000
196 4.8825 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.579 0.000 -0.001 -0.002 0.001 -0.001 -0.004
26.579 37.093 0.000 -0.001 -0.003 0.001 -0.002 -0.005
0.000 0.000 4.271 0.000 -0.000 7.963 0.000 -0.000
-0.001 -0.001 0.000 4.272 0.000 0.000 7.966 0.001
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-0.004 -0.005 -0.000 0.001 7.967 -0.000 0.001 14.865
total augmentation occupancy for first ion, spin component: 1
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0.021 -0.024 -0.004 -0.046 -0.646 0.001 0.015 0.158
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25578.98521-31033.68693 26173.96899 64.87115 226.06536 -76.59489
Hartree 29567.45570-26230.25293 29559.95142 43.63475 60.98483 -51.53073
E(xc) -1156.65383 -1154.62471 -1153.76994 0.09909 0.72503 0.03150
Local -59322.98102 53205.68066-59786.51201 -99.47300 -245.08087 131.73849
n-local 1434.80632 1430.15868 1426.36437 0.08030 3.04196 -2.20148
augment -204.86219 -210.49969 -210.72179 -0.19659 -2.32937 1.06984
Kinetic 3986.10843 3850.95877 3864.05422 -9.72752 -44.73441 -1.88425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.2191226 -12.9056783 2.6957415 -0.7118268 -1.3274683 0.6284686
in kB 9.3080046 -9.8309933 2.0535005 -0.5422392 -1.0112085 0.4787405
external PRESSURE = 0.5101706 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11907 11.79463 0.68944 -0.050400 -0.143154 -0.004542
0.02008 13.68780 4.78317 0.066235 0.087138 0.038034
1.91326 11.76485 2.17051 0.017240 0.071892 -0.016558
1.91085 13.78023 3.41720 -0.023873 0.109904 -0.018606
0.00000 6.00516 4.68704 -0.187154 -0.132573 0.888650
1.91578 6.00516 3.44091 -0.054250 -0.331743 -0.827689
0.00000 7.85188 0.68394 0.078203 -0.476629 -0.745040
1.91578 7.85188 2.02538 -0.292811 0.515202 -0.039464
0.00000 9.78944 4.73287 0.166209 -0.276324 0.065185
1.91578 9.78944 3.39507 0.159176 -0.323484 0.038324
0.03861 11.72029 6.05645 -0.013571 -0.019093 -0.048808
0.02757 13.84353 10.20554 0.039394 0.181452 0.033299
1.92236 11.78403 7.48634 0.052961 0.058822 -0.030716
1.88022 13.80433 8.80568 -0.000452 -0.195663 0.136061
1.91578 6.00516 8.85954 -0.794862 0.317324 -0.087381
0.00000 7.85188 6.10257 -0.049195 0.318158 -0.229220
1.91578 7.85188 7.44401 0.294026 0.263532 -0.151839
0.00000 9.78944 10.15150 0.444006 -0.260509 0.752161
1.91578 9.78944 8.81370 -0.035867 0.004403 -0.313123
3.73684 11.71440 0.73063 0.001006 0.043091 0.013263
3.87951 13.76633 4.67518 0.051493 0.086404 0.131271
5.78602 11.72352 2.05765 0.023692 0.004947 -0.029957
5.81953 13.65941 3.37033 -0.122906 0.065235 -0.103071
3.83155 6.00516 4.68704 -0.100168 0.718014 1.122102
5.74733 6.00516 3.44091 0.186506 -0.160656 -0.628801
3.83155 7.85188 0.68394 -0.088059 0.354708 -0.152881
5.74733 7.85188 2.02538 0.190522 0.418500 -0.132916
3.83155 9.78944 4.73287 -0.148832 -0.583583 0.233529
5.74733 9.78944 3.39507 -0.182652 -0.038116 -0.031439
3.78150 11.77362 6.01096 0.005178 0.079570 -0.019627
3.72187 13.74611 10.24672 0.006222 0.225304 0.258022
5.72211 11.67341 7.26715 -0.036348 0.002954 -0.026488
5.71643 13.29676 9.04604 -0.034415 0.116142 -0.150817
3.83155 6.00516 10.10567 0.032581 -0.751486 1.344512
5.74733 6.00516 8.85954 0.931169 0.460399 -0.420956
5.74733 7.85188 7.44401 -0.204741 -0.127454 -0.006279
3.83155 9.78944 10.15150 -0.366547 -0.276574 0.374596
5.74733 9.78944 8.81370 -0.053768 0.330271 -0.715438
2.08623 16.84683 7.93516 0.090301 0.177951 0.077051
3.94889 16.84924 5.42760 0.237924 -0.091832 -0.118609
1.85617 15.21424 7.85238 -0.015955 0.154706 -0.110883
4.02500 15.22624 5.53998 -0.071401 -0.107590 -0.102766
7.51487 15.00639 5.80648 0.054288 -0.067567 -0.011733
1.72751 15.15991 2.50668 0.085208 -0.093817 -0.050383
0.08813 15.29393 0.17366 -0.072460 -0.135157 0.022961
5.83153 15.01240 2.27902 0.016382 -0.041674 0.162443
3.69383 15.03206 0.51671 0.127482 -0.280826 -0.136878
5.78810 11.75285 9.81145 -0.006652 0.031084 0.043008
-0.11880 4.62462 5.71060 -0.041104 -0.191784 0.147245
2.03500 4.56772 2.58377 -0.150420 -0.057980 0.125603
1.73138 4.50892 8.10758 -0.113374 0.073786 -0.028686
3.90601 4.97025 5.97180 0.036482 -0.054455 0.006720
5.72546 4.51254 2.67917 -0.262170 -0.171944 -0.376557
3.83166 4.63006 0.37068 0.093391 0.106583 -0.367393
6.20041 4.53085 8.23115 -0.073449 -0.085280 0.052120
2.40288 17.48574 6.21098 -0.046167 -0.039490 0.165516
3.95702 21.28926 5.08011 0.008388 0.000687 -0.009421
2.87157 21.33499 4.92385 0.006335 0.004631 0.015557
1.54854 17.18448 5.58458 -0.091824 -0.016563 -0.058129
4.39367 22.27746 4.89060 -0.009170 0.014238 0.012162
2.43415 18.58438 6.23648 -0.014989 0.061610 0.018547
4.39588 20.56168 4.38729 0.000874 -0.014537 -0.011200
4.17591 20.98596 6.11182 -0.013256 0.012732 -0.002637
0.51049 15.04805 6.53677 -0.036203 0.005294 -0.036234
2.32800 15.25481 1.72047 -0.064208 0.004203 0.090190
7.24597 15.32609 1.02101 0.051648 0.016996 -0.093036
5.61639 15.86346 2.72740 0.013802 -0.035772 -0.053792
4.50674 15.05562 1.09775 -0.140291 0.000671 -0.093036
5.74747 11.81531 10.80481 0.004892 -0.069139 0.189580
7.32115 3.80935 5.22563 0.044740 -0.057199 -0.065955
2.53834 4.56941 1.73815 0.098799 0.004139 -0.075095
0.83625 4.33663 7.73126 0.273023 0.066950 0.006891
3.10424 4.74703 6.49734 -0.005648 0.012205 -0.006494
5.05048 4.40651 1.96097 0.276838 0.104453 0.158218
4.01332 3.79122 10.73704 -0.110343 0.071241 0.095809
6.39234 4.52681 7.26132 0.040137 0.071211 0.008927
3.65580 17.30907 9.18001 -0.155603 -0.051263 -0.122857
4.02846 17.44582 3.42342 -0.021560 -0.020702 0.091404
0.42536 17.76772 8.71337 0.086152 -0.062815 -0.042135
5.61041 17.69816 6.25856 -0.035786 0.015687 -0.013396
-----------------------------------------------------------------------------------
total drift: 0.021001 0.064703 -0.003224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1672097364 eV
energy without entropy= -426.2109593674 energy(sigma->0) = -426.18179295
d Force = 0.1531220E-02[-0.446E-03, 0.351E-02] d Energy = 0.1561450E-02-0.302E-04
d Force = 0.8692022E+01[ 0.873E+01, 0.865E+01] d Ewald = 0.8691792E+01 0.230E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.8562617E-02 (-0.1432588E+00)
number of electron 305.0000055 magnetization
augmentation part -2.5790627 magnetization
free energy = -0.426175768231E+03 energy without entropy= -0.426219405113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4263260E-02 (-0.4717640E-02)
number of electron 305.0000055 magnetization
augmentation part -2.5761736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
0.8877
free energy = -0.426180031491E+03 energy without entropy= -0.426223772273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1462266E-03 (-0.9295001E-04)
number of electron 305.0000055 magnetization
augmentation part -2.5774733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
1.1657 1.5220
free energy = -0.426179885264E+03 energy without entropy= -0.426223587344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2007066E-04 (-0.7677359E-04)
number of electron 305.0000055 magnetization
augmentation part -2.5771653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
1.9614 1.0123 0.7821
free energy = -0.426179865193E+03 energy without entropy= -0.426223575123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1156681E-04 (-0.2196495E-04)
number of electron 305.0000055 magnetization
augmentation part -2.5771427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
2.2635 0.8755 0.9168 0.9168
free energy = -0.426179876760E+03 energy without entropy= -0.426223584060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 6) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1552271E-05 (-0.9994255E-05)
number of electron 305.0000055 magnetization
augmentation part -2.5771427 magnetization
free energy = -0.426179875208E+03 energy without entropy= -0.426223588073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6687 2 -88.8512 3 -88.4483 4 -88.7687 5 -89.1690
6 -89.0695 7 -88.3966 8 -88.5721 9 -88.6519 10 -88.5402
11 -88.5524 12 -88.8343 13 -88.7949 14 -89.2315 15 -89.4157
16 -88.7123 17 -88.7273 18 -88.5777 19 -88.6888 20 -88.7007
21 -89.1438 22 -88.7185 23 -89.1276 24 -89.7561 25 -89.0794
26 -88.6504 27 -88.6154 28 -88.6273 29 -88.6649 30 -88.6125
31 -89.0445 32 -88.5748 33 -88.8416 34 -89.3227 35 -89.3943
36 -88.6300 37 -88.6379 38 -88.7061 39 -90.5243 40 -90.4685
41 -76.5377 42 -76.2122 43 -75.6723 44 -75.3965 45 -75.4876
46 -76.5636 47 -75.8820 48 -76.4716 49 -76.5865 50 -75.7336
51 -76.4087 52 -76.5528 53 -75.8467 54 -76.6501 55 -76.2101
56 -54.0631 57 -53.0950 58 -36.6539 59 -37.8844 60 -36.6356
61 -37.9104 62 -36.5949 63 -36.6348 64 -39.6440 65 -38.9935
66 -39.2695 67 -40.3639 68 -39.4626 69 -40.3734 70 -40.6997
71 -39.5431 72 -40.1670 73 -40.2396 74 -39.6541 75 -40.7138
76 -39.9266 77 -95.9534 78 -96.1804 79 -95.8847 80 -95.8832
E-fermi : 0.7569 XC(G=0): -5.6989 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0512 2.00000
2 -20.9056 2.00000
3 -20.8259 2.00000
4 -20.8201 2.00000
5 -20.7562 2.00000
6 -20.5529 2.00000
7 -20.5511 2.00000
8 -20.3976 2.00000
9 -20.2167 2.00000
10 -20.1155 2.00000
11 -20.0672 2.00000
12 -19.9594 2.00000
13 -19.9391 2.00000
14 -19.8091 2.00000
15 -19.5790 2.00000
16 -16.3225 2.00000
17 -16.1588 2.00000
18 -15.6443 2.00000
19 -15.5677 2.00000
20 -13.0983 2.00000
21 -12.0248 2.00000
22 -11.0981 2.00000
23 -10.6782 2.00000
24 -10.6136 2.00000
25 -10.3444 2.00000
26 -10.1271 2.00000
27 -9.9475 2.00000
28 -9.8154 2.00000
29 -9.7463 2.00000
30 -9.4629 2.00000
31 -9.4455 2.00000
32 -9.3362 2.00000
33 -9.2628 2.00000
34 -9.1185 2.00000
35 -9.1142 2.00000
36 -9.0652 2.00000
37 -8.9832 2.00000
38 -8.9616 2.00000
39 -8.8364 2.00000
40 -8.6113 2.00000
41 -8.5191 2.00000
42 -8.4424 2.00000
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63 -6.0399 2.00000
64 -5.9663 2.00000
65 -5.9020 2.00000
66 -5.8326 2.00000
67 -5.7986 2.00000
68 -5.6939 2.00000
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70 -5.5497 2.00000
71 -5.4813 2.00000
72 -5.3130 2.00000
73 -5.2350 2.00000
74 -5.1784 2.00000
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78 -4.8134 2.00000
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80 -4.7165 2.00000
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99 -3.7071 2.00000
100 -3.6612 2.00000
101 -3.6276 2.00000
102 -3.5632 2.00000
103 -3.5561 2.00000
104 -3.4947 2.00000
105 -3.4526 2.00000
106 -3.3949 2.00000
107 -3.3903 2.00000
108 -3.3613 2.00000
109 -3.3378 2.00000
110 -3.2822 2.00000
111 -3.2173 2.00000
112 -3.0774 2.00000
113 -2.9816 2.00000
114 -2.8964 2.00000
115 -2.8773 2.00000
116 -2.8713 2.00000
117 -2.7755 2.00000
118 -2.7602 2.00000
119 -2.6750 2.00000
120 -2.6685 2.00000
121 -2.6493 2.00000
122 -2.6132 2.00000
123 -2.5675 2.00000
124 -2.5226 2.00000
125 -2.4523 2.00000
126 -2.3088 2.00000
127 -2.2530 2.00000
128 -2.1419 2.00000
129 -1.9306 2.00000
130 -1.7884 2.00000
131 -1.7243 2.00000
132 -1.6651 2.00000
133 -1.6181 2.00000
134 -1.5064 2.00000
135 -1.4349 2.00000
136 -1.3169 2.00000
137 -1.2842 2.00000
138 -1.2067 2.00000
139 -1.1227 2.00000
140 -1.0716 2.00000
141 -1.0354 2.00000
142 -0.9737 2.00000
143 -0.9128 2.00000
144 -0.8109 2.00000
145 -0.7061 2.00000
146 -0.6492 2.00000
147 -0.5388 2.00000
148 -0.3323 2.00000
149 -0.3029 2.00000
150 -0.0796 2.00000
151 0.2864 2.00436
152 0.5093 2.07086
153 0.9159 0.02269
154 0.9848 -0.06841
155 1.1357 -0.02219
156 1.4800 -0.00000
157 1.7071 -0.00000
158 1.7635 -0.00000
159 1.8194 -0.00000
160 1.9392 -0.00000
161 1.9753 -0.00000
162 2.0585 -0.00000
163 2.1441 -0.00000
164 2.1825 -0.00000
165 2.3061 -0.00000
166 2.3864 -0.00000
167 2.5060 -0.00000
168 2.6129 -0.00000
169 2.6688 -0.00000
170 2.7581 -0.00000
171 2.7951 -0.00000
172 2.9049 -0.00000
173 3.0129 -0.00000
174 3.1728 -0.00000
175 3.2193 -0.00000
176 3.2890 -0.00000
177 3.4112 -0.00000
178 3.4725 -0.00000
179 3.5487 -0.00000
180 3.6448 -0.00000
181 3.6949 -0.00000
182 3.7371 -0.00000
183 3.7450 -0.00000
184 3.7756 -0.00000
185 3.8770 -0.00000
186 3.9668 -0.00000
187 4.0095 -0.00000
188 4.0755 -0.00000
189 4.1135 -0.00000
190 4.1428 -0.00000
191 4.1979 -0.00000
192 4.2450 -0.00000
193 4.3542 -0.00000
194 4.4083 -0.00000
195 4.4506 -0.00000
196 4.5509 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0507 2.00000
2 -20.8863 2.00000
3 -20.8267 2.00000
4 -20.8210 2.00000
5 -20.7722 2.00000
6 -20.5524 2.00000
7 -20.5521 2.00000
8 -20.3917 2.00000
9 -20.2191 2.00000
10 -20.1320 2.00000
11 -20.0669 2.00000
12 -19.9597 2.00000
13 -19.9377 2.00000
14 -19.7928 2.00000
15 -19.5818 2.00000
16 -16.3039 2.00000
17 -16.1676 2.00000
18 -15.6854 2.00000
19 -15.5393 2.00000
20 -13.0987 2.00000
21 -12.0246 2.00000
22 -10.6809 2.00000
23 -10.6489 2.00000
24 -10.5363 2.00000
25 -10.2707 2.00000
26 -10.2295 2.00000
27 -10.0799 2.00000
28 -9.9519 2.00000
29 -9.7714 2.00000
30 -9.6855 2.00000
31 -9.5235 2.00000
32 -9.4539 2.00000
33 -9.3455 2.00000
34 -9.2580 2.00000
35 -9.2166 2.00000
36 -9.1718 2.00000
37 -9.0587 2.00000
38 -8.9118 2.00000
39 -8.8997 2.00000
40 -8.7892 2.00000
41 -8.5924 2.00000
42 -8.5465 2.00000
43 -8.4613 2.00000
44 -8.2743 2.00000
45 -8.0773 2.00000
46 -8.0173 2.00000
47 -7.8884 2.00000
48 -7.6143 2.00000
49 -7.4689 2.00000
50 -7.4465 2.00000
51 -7.3797 2.00000
52 -7.2779 2.00000
53 -7.0705 2.00000
54 -7.0294 2.00000
55 -6.7837 2.00000
56 -6.6887 2.00000
57 -6.5421 2.00000
58 -6.3884 2.00000
59 -6.3451 2.00000
60 -6.1096 2.00000
61 -6.0803 2.00000
62 -6.0005 2.00000
63 -5.9578 2.00000
64 -5.8172 2.00000
65 -5.7475 2.00000
66 -5.5821 2.00000
67 -5.5637 2.00000
68 -5.5138 2.00000
69 -5.4307 2.00000
70 -5.4058 2.00000
71 -5.3091 2.00000
72 -5.2763 2.00000
73 -5.1126 2.00000
74 -5.0303 2.00000
75 -4.8856 2.00000
76 -4.8561 2.00000
77 -4.7909 2.00000
78 -4.7274 2.00000
79 -4.7076 2.00000
80 -4.6533 2.00000
81 -4.6300 2.00000
82 -4.5519 2.00000
83 -4.4657 2.00000
84 -4.4520 2.00000
85 -4.4325 2.00000
86 -4.4190 2.00000
87 -4.4050 2.00000
88 -4.3398 2.00000
89 -4.2907 2.00000
90 -4.2783 2.00000
91 -4.2097 2.00000
92 -4.1676 2.00000
93 -4.1119 2.00000
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95 -4.0227 2.00000
96 -3.9871 2.00000
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98 -3.8605 2.00000
99 -3.8344 2.00000
100 -3.7617 2.00000
101 -3.7472 2.00000
102 -3.6835 2.00000
103 -3.6412 2.00000
104 -3.5804 2.00000
105 -3.4983 2.00000
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107 -3.4044 2.00000
108 -3.3791 2.00000
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110 -3.2941 2.00000
111 -3.2119 2.00000
112 -3.1177 2.00000
113 -3.0430 2.00000
114 -2.9999 2.00000
115 -2.9666 2.00000
116 -2.8717 2.00000
117 -2.8401 2.00000
118 -2.8201 2.00000
119 -2.7872 2.00000
120 -2.6203 2.00000
121 -2.5820 2.00000
122 -2.5652 2.00000
123 -2.5167 2.00000
124 -2.4485 2.00000
125 -2.4234 2.00000
126 -2.3952 2.00000
127 -2.3590 2.00000
128 -2.3128 2.00000
129 -2.2502 2.00000
130 -2.1359 2.00000
131 -2.1215 2.00000
132 -2.0272 2.00000
133 -1.9341 2.00000
134 -1.8500 2.00000
135 -1.7651 2.00000
136 -1.7040 2.00000
137 -1.5836 2.00000
138 -1.5379 2.00000
139 -1.3558 2.00000
140 -1.2841 2.00000
141 -1.2815 2.00000
142 -1.1354 2.00000
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144 -0.9857 2.00000
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146 -0.8666 2.00000
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148 -0.7153 2.00000
149 -0.6220 2.00000
150 -0.4391 2.00000
151 -0.2454 2.00000
152 0.0470 2.00001
153 0.5414 2.06288
154 1.0228 -0.06801
155 1.3590 -0.00018
156 1.5493 -0.00000
157 1.6152 -0.00000
158 1.7262 -0.00000
159 2.0820 -0.00000
160 2.1583 -0.00000
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166 2.9699 -0.00000
167 3.0751 -0.00000
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170 3.3025 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.0510 2.00000
2 -20.9021 2.00000
3 -20.8253 2.00000
4 -20.8245 2.00000
5 -20.7566 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25583.00870-31041.33005 26185.16747 66.31525 227.91185 -74.12574
Hartree 29573.37308-26236.23298 29567.22642 43.80043 61.31362 -51.18882
E(xc) -1156.71600 -1154.68917 -1153.81841 0.09929 0.72052 0.04136
Local -59333.28824 53219.02099-59804.15565 -100.97085 -247.10386 129.44285
n-local 1434.59876 1430.06510 1426.40218 0.17295 3.17531 -2.15776
augment -204.80944 -210.46521 -210.74602 -0.20987 -2.34679 1.04581
Kinetic 3986.86272 3851.57871 3863.57288 -9.89700 -44.88218 -2.36472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.3900718 -12.6921237 3.0093656 -0.6898093 -1.2115370 0.6929860
in kB 9.4382264 -9.6683165 2.2924059 -0.5254672 -0.9228971 0.5278870
external PRESSURE = 0.6874386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.342E+01 0.564E+03 -.620E+01 -.937E+01 -.551E+03 0.371E+02 0.603E+01 -.131E+02 -.313E+02 -.729E-03 0.872E-02 -.573E-02
0.287E+01 0.617E+03 -.893E+02 -.272E+01 -.644E+03 0.113E+03 -.219E+00 0.270E+02 -.238E+02 -.143E-01 0.578E-03 -.594E-02
0.383E+02 -.420E+03 0.285E+02 -.373E+02 0.419E+03 -.276E+02 -.106E+01 0.972E+00 -.816E+00 0.466E-04 0.148E-02 0.239E-02
-.172E+00 -.257E+03 0.131E+02 0.298E+00 0.257E+03 -.132E+02 -.116E+00 0.962E-01 0.603E-01 0.605E-04 -.123E-02 -.448E-03
0.525E+02 -.645E+02 0.113E+02 -.579E+02 0.647E+02 -.121E+02 0.541E+01 -.241E+00 0.795E+00 0.134E-03 -.369E-03 -.140E-03
0.460E+02 -.913E+02 0.397E+02 -.503E+02 0.899E+02 -.428E+02 0.424E+01 0.142E+01 0.311E+01 -.659E-03 0.393E-03 -.524E-03
-.210E+02 -.857E+02 0.113E+02 0.232E+02 0.906E+02 -.122E+02 -.219E+01 -.494E+01 0.954E+00 -.716E-04 -.632E-03 -.181E-04
0.893E+01 -.152E+03 0.306E+01 -.883E+01 0.158E+03 -.296E+01 -.114E+00 -.546E+01 -.831E-01 0.160E-03 0.853E-03 0.209E-03
-.221E+02 -.473E+02 0.394E+02 0.244E+02 0.436E+02 -.430E+02 -.222E+01 0.366E+01 0.349E+01 0.862E-04 -.549E-03 -.238E-03
-.111E+02 -.593E+02 -.485E+02 0.122E+02 0.578E+02 0.537E+02 -.112E+01 0.151E+01 -.516E+01 0.600E-04 -.337E-03 -.950E-04
-.304E+02 -.586E+02 -.462E+02 0.355E+02 0.591E+02 0.521E+02 -.513E+01 -.515E+00 -.589E+01 0.117E-03 0.693E-03 -.721E-04
-.299E+02 -.860E+02 0.501E+02 0.344E+02 0.869E+02 -.562E+02 -.448E+01 -.942E+00 0.611E+01 0.462E-04 0.904E-03 0.264E-04
0.311E+02 -.883E+02 -.550E+02 -.350E+02 0.888E+02 0.617E+02 0.391E+01 -.472E+00 -.679E+01 -.144E-03 0.850E-03 0.247E-03
0.234E+01 -.152E+03 -.260E+02 -.402E+01 0.159E+03 0.293E+02 0.169E+01 -.690E+01 -.341E+01 -.944E-04 0.106E-02 -.662E-04
-.496E+02 -.745E+02 -.276E+02 0.555E+02 0.749E+02 0.319E+02 -.595E+01 -.374E+00 -.437E+01 0.786E-04 0.657E-03 -.549E-04
0.268E+01 -.220E+01 -.710E+02 -.296E+01 0.250E+01 0.779E+02 0.287E+00 -.368E+00 -.684E+01 -.131E-03 -.209E-03 -.145E-03
0.167E+02 0.174E+03 0.407E+02 -.185E+02 -.181E+03 -.447E+02 0.189E+01 0.696E+01 0.397E+01 0.249E-03 0.379E-03 0.657E-03
-.193E+02 0.983E+02 0.608E+02 0.234E+02 -.985E+02 -.676E+02 -.398E+01 0.236E+00 0.678E+01 -.544E-03 0.561E-03 -.297E-03
0.585E+02 0.115E+03 0.172E+02 -.654E+02 -.116E+03 -.204E+02 0.712E+01 0.158E+01 0.313E+01 0.111E-02 0.831E-03 -.763E-04
0.535E+02 0.109E+03 -.356E+02 -.598E+02 -.111E+03 0.400E+02 0.635E+01 0.194E+01 -.440E+01 -.457E-03 0.683E-05 0.262E-03
0.351E+02 0.109E+03 0.525E+02 -.401E+02 -.109E+03 -.582E+02 0.515E+01 0.930E+00 0.575E+01 0.115E-02 0.763E-03 0.933E-03
-.148E+02 0.173E+03 0.387E+02 0.161E+02 -.180E+03 -.424E+02 -.143E+01 0.706E+01 0.378E+01 -.668E-04 0.720E-03 -.332E-03
-.439E+01 0.987E+02 0.586E+02 0.591E+01 -.989E+02 -.662E+02 -.148E+01 0.224E+00 0.763E+01 -.360E-03 0.456E-03 0.293E-03
-.117E+03 -.726E+03 -.142E+03 0.119E+03 0.726E+03 0.144E+03 -.233E+01 -.703E+00 -.199E+01 -.487E-02 0.196E-02 -.108E-02
-.132E+01 -.757E+03 0.170E+03 0.945E+00 0.758E+03 -.173E+03 0.349E+00 -.125E+01 0.277E+01 0.931E-03 0.374E-02 0.879E-03
0.121E+03 -.766E+03 -.113E+03 -.123E+03 0.768E+03 0.114E+03 0.245E+01 -.129E+01 -.123E+01 0.265E-02 0.257E-03 0.153E-02
-.128E+03 -.728E+03 -.412E+02 0.130E+03 0.729E+03 0.426E+02 -.246E+01 -.105E+01 -.135E+01 -.393E-02 0.198E-02 -.291E-02
-----------------------------------------------------------------------------------------------
0.141E+02 -.456E+02 0.445E+02 0.000E+00 -.682E-12 0.924E-13 -.140E+02 0.456E+02 -.444E+02 -.534E-01 0.503E-01 -.720E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11874 11.79401 0.68967 -0.045250 -0.134433 -0.010238
0.02019 13.68815 4.78359 0.063031 0.061948 0.010709
1.91338 11.76512 2.17042 0.015011 0.069122 -0.012992
1.91090 13.78092 3.41672 -0.020437 0.073760 0.010004
0.00000 6.00516 4.68704 -0.186902 -0.144466 0.903787
1.91578 6.00516 3.44091 -0.056655 -0.340197 -0.837602
0.00000 7.85188 0.68394 0.079068 -0.476877 -0.744560
1.91578 7.85188 2.02538 -0.292803 0.518084 -0.037146
0.00000 9.78944 4.73287 0.167015 -0.279079 0.063348
1.91578 9.78944 3.39507 0.158843 -0.320623 0.036803
0.03853 11.71984 6.05634 -0.014709 -0.012361 -0.045981
0.02783 13.84485 10.20594 0.024796 0.115495 0.000030
1.92253 11.78405 7.48637 0.050246 0.053847 -0.032216
1.88022 13.80302 8.80629 0.006668 -0.144973 0.118972
1.91578 6.00516 8.85954 -0.803732 0.332439 -0.095421
0.00000 7.85188 6.10257 -0.051826 0.320190 -0.231007
1.91578 7.85188 7.44401 0.294562 0.265414 -0.148762
0.00000 9.78944 10.15150 0.443513 -0.261961 0.749974
1.91578 9.78944 8.81370 -0.035369 0.004880 -0.314851
3.73688 11.71459 0.73061 0.001626 0.041816 0.011051
3.87944 13.76708 4.67603 0.049564 0.047076 0.094868
5.78603 11.72376 2.05739 0.020892 0.001004 -0.024377
5.81919 13.65990 3.36957 -0.117183 0.040649 -0.072272
3.83155 6.00516 4.68704 -0.089625 0.712109 1.118805
5.74733 6.00516 3.44091 0.178216 -0.222830 -0.670162
3.83155 7.85188 0.68394 -0.091215 0.354961 -0.153127
5.74733 7.85188 2.02538 0.193336 0.420559 -0.130081
3.83155 9.78944 4.73287 -0.149289 -0.580533 0.234225
5.74733 9.78944 3.39507 -0.182558 -0.034889 -0.032917
3.78156 11.77419 6.01091 0.000694 0.073911 -0.023002
3.72173 13.74789 10.24902 0.018282 0.132284 0.169941
5.72159 11.67332 7.26691 -0.027684 0.001316 -0.025121
5.71638 13.29659 9.04532 -0.038616 0.120160 -0.129740
3.83155 6.00516 10.10567 0.031559 -0.721491 1.323169
5.74733 6.00516 8.85954 0.928099 0.448885 -0.425211
5.74733 7.85188 7.44401 -0.204143 -0.128012 -0.006644
3.83155 9.78944 10.15150 -0.366010 -0.274800 0.375044
5.74733 9.78944 8.81370 -0.054704 0.332087 -0.715356
2.08700 16.84809 7.93569 0.060740 0.125230 0.067899
3.95022 16.84941 5.42680 0.179137 -0.128693 -0.083528
1.85630 15.21503 7.85206 -0.013559 0.131376 -0.087080
4.02470 15.22480 5.53935 -0.063707 -0.020393 -0.080223
7.51497 15.00572 5.80632 0.038313 -0.046955 -0.009196
1.72788 15.15923 2.50619 0.055023 -0.068351 -0.033424
0.08744 15.29292 0.17384 -0.046482 -0.087373 0.012366
5.83180 15.01210 2.27976 0.018243 -0.039267 0.131614
3.69509 15.02991 0.51595 0.069358 -0.198428 -0.108790
5.78803 11.75264 9.81117 -0.008168 0.037635 0.083692
-0.11963 4.62462 5.71314 -0.036582 -0.167671 0.120800
2.03116 4.56897 2.58101 -0.145928 -0.057479 0.128963
1.72920 4.51244 8.10317 -0.059506 0.061889 -0.007523
3.90702 4.96767 5.97004 0.036720 -0.043926 0.000664
5.71982 4.51276 2.67199 -0.156498 -0.073255 -0.235288
3.83156 4.63187 0.36929 0.077958 0.135486 -0.319798
6.19529 4.52970 8.22950 -0.079401 -0.072739 0.075953
2.40234 17.48537 6.21259 -0.032112 -0.020634 0.092163
3.95683 21.28970 5.08019 0.009097 0.007589 -0.007829
2.87140 21.33543 4.92419 0.004272 0.004027 0.014750
1.54770 17.18442 5.58424 -0.062167 -0.009059 -0.030934
4.39327 22.27814 4.89076 -0.010086 0.010771 0.012084
2.43406 18.58485 6.23646 -0.015263 0.037481 0.018944
4.39565 20.56236 4.38732 0.002582 -0.017422 -0.014172
4.17586 20.98650 6.11185 -0.012810 0.011698 -0.001436
0.51004 15.04793 6.53649 -0.021081 0.008823 -0.019067
2.32748 15.25468 1.72112 -0.039574 0.010641 0.053727
7.24606 15.32566 1.02032 0.028942 0.020576 -0.053264
5.61676 15.86295 2.72720 0.009829 -0.014972 -0.042266
4.50560 15.05547 1.09700 -0.083563 0.003197 -0.053689
5.74757 11.81511 10.80590 0.006047 -0.069842 0.142844
7.31876 3.81209 5.22447 0.044144 -0.073119 -0.058163
2.53761 4.56928 1.73712 0.096444 0.009077 -0.066531
0.83839 4.34154 7.71918 0.221928 0.063097 -0.011963
3.10425 4.74711 6.49486 -0.008877 0.005529 0.003874
5.05474 4.41937 1.94712 0.173690 0.073840 0.061824
4.00359 3.79325 10.73467 -0.092132 0.010227 0.070541
6.38510 4.52648 7.25972 0.048582 0.067232 -0.003473
3.65498 17.30875 9.17957 -0.128289 -0.040436 -0.101204
4.02847 17.44598 3.42403 -0.021307 -0.017968 0.076552
0.42561 17.76717 8.71345 0.075717 -0.053206 -0.035704
5.60982 17.69789 6.25859 -0.015986 0.021296 -0.006652
-----------------------------------------------------------------------------------
total drift: 0.027222 0.068951 0.012042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1798752078 eV
energy without entropy= -426.2235880732 energy(sigma->0) = -426.19444616
d Force = 0.1265461E-01[ 0.108E-01, 0.145E-01] d Energy = 0.1266547E-01-0.109E-04
d Force =-0.7578794E+01[-0.756E+01,-0.759E+01] d Ewald =-0.7578862E+01 0.681E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012665 1 .order -0.012655 -0.014550 -0.010760
(g-gl).g = 0.526E-01 g.g = 0.853E-01 gl.gl = 0.109E+00
g(Force) = 0.853E-01 g(Stress)= 0.000E+00 ortho = 0.357E-02
gamma = 0.48261
trial = 0.16727
opt step = 0.64215 (harmonic = 0.64215) maximal distance =0.04935733
next E = -426.195137 (d E = -0.02793)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1693128E-01 (-0.1150454E+01)
number of electron 305.0000022 magnetization
augmentation part -2.5732697 magnetization
free energy = -0.426162945481E+03 energy without entropy= -0.426206311847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3443042E-01 (-0.3785396E-01)
number of electron 305.0000022 magnetization
augmentation part -2.5653841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
0.8936
free energy = -0.426197375901E+03 energy without entropy= -0.426240999795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1295762E-02 (-0.6987408E-03)
number of electron 305.0000022 magnetization
augmentation part -2.5688430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
1.1170 1.6409
free energy = -0.426196080140E+03 energy without entropy= -0.426239617806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1468102E-03 (-0.6090656E-03)
number of electron 305.0000022 magnetization
augmentation part -2.5691990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.9720 1.0087 0.7998
free energy = -0.426195933330E+03 energy without entropy= -0.426239500390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1067876E-03 (-0.1754396E-03)
number of electron 305.0000022 magnetization
augmentation part -2.5692073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.2658 0.8724 0.9168 0.9168
free energy = -0.426196040117E+03 energy without entropy= -0.426239591803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1904099E-04 (-0.7549712E-04)
number of electron 305.0000022 magnetization
augmentation part -2.5694896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.3498 0.9111 0.9111 0.9385 0.9385
free energy = -0.426196059158E+03 energy without entropy= -0.426239624941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2339074E-04 (-0.8429906E-05)
number of electron 305.0000022 magnetization
augmentation part -2.5694079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.4632 1.2235 1.2235 0.9666 0.9666 0.7575
free energy = -0.426196082549E+03 energy without entropy= -0.426239637912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 8) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2802606E-04 (-0.2273075E-05)
number of electron 305.0000022 magnetization
augmentation part -2.5692557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.6515 1.4905 1.4905 0.9079 0.9079 0.9716 0.7870
free energy = -0.426196110575E+03 energy without entropy= -0.426239688221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2610749E-04 (-0.1351258E-05)
number of electron 305.0000022 magnetization
augmentation part -2.5692253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.6244 1.6519 0.9156 0.9156 1.1258 1.1258 1.0552 0.7766
free energy = -0.426196136683E+03 energy without entropy= -0.426239710744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 10) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1065681E-04 (-0.4846561E-06)
number of electron 305.0000022 magnetization
augmentation part -2.5692223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.6665 1.9102 1.1775 1.1775 0.9388 0.9388 0.9396 0.7810 0.6409
free energy = -0.426196147339E+03 energy without entropy= -0.426239725244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 11) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1156910E-04 (-0.3030715E-06)
number of electron 305.0000022 magnetization
augmentation part -2.5692061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.7486 2.2614 1.4927 1.4927 0.9053 0.9053 0.8554 0.8554 0.9421 0.7341
free energy = -0.426196158909E+03 energy without entropy= -0.426239735938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 12) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1829307E-04 (-0.3496815E-06)
number of electron 305.0000022 magnetization
augmentation part -2.5691909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
2.9582 2.3225 1.9561 0.9432 0.9432 0.9559 0.9559 1.1236 1.1236 0.9249
0.7054
free energy = -0.426196177202E+03 energy without entropy= -0.426239755584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.9814947E-05 (-0.2144726E-06)
number of electron 305.0000022 magnetization
augmentation part -2.5691909 magnetization
free energy = -0.426196187017E+03 energy without entropy= -0.426239767240E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6620 2 -88.8418 3 -88.4401 4 -88.7637 5 -89.1726
6 -89.0647 7 -88.3931 8 -88.5654 9 -88.6443 10 -88.5323
11 -88.5462 12 -88.8290 13 -88.7906 14 -89.2234 15 -89.4089
16 -88.7069 17 -88.7190 18 -88.5719 19 -88.6818 20 -88.6907
21 -89.1305 22 -88.7111 23 -89.1183 24 -89.7483 25 -89.0805
26 -88.6455 27 -88.6133 28 -88.6231 29 -88.6588 30 -88.6060
31 -89.0368 32 -88.5676 33 -88.8310 34 -89.3134 35 -89.3756
36 -88.6220 37 -88.6321 38 -88.6996 39 -90.5112 40 -90.5015
41 -76.4952 42 -76.2279 43 -75.6795 44 -75.4302 45 -75.5241
46 -76.5841 47 -75.9474 48 -76.4551 49 -76.5837 50 -75.7141
51 -76.4029 52 -76.5430 53 -75.7972 54 -76.6730 55 -76.1788
56 -54.0731 57 -53.1084 58 -36.6683 59 -37.8622 60 -36.6445
61 -37.8984 62 -36.6148 63 -36.6500 64 -39.6563 65 -39.0816
66 -39.3419 67 -40.4126 68 -39.5827 69 -40.3144 70 -40.6969
71 -39.5245 72 -40.1844 73 -40.2334 74 -39.6803 75 -40.7738
76 -39.9120 77 -95.9851 78 -96.2249 79 -95.8927 80 -95.9235
E-fermi : 0.7631 XC(G=0): -5.6938 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0145 2.00000
2 -20.9093 2.00000
3 -20.8713 2.00000
4 -20.8696 2.00000
5 -20.7514 2.00000
6 -20.5542 2.00000
7 -20.5036 2.00000
8 -20.3749 2.00000
9 -20.2377 2.00000
10 -20.2214 2.00000
11 -20.0347 2.00000
12 -19.9533 2.00000
13 -19.9385 2.00000
14 -19.8763 2.00000
15 -19.6465 2.00000
16 -16.3711 2.00000
17 -16.1951 2.00000
18 -15.6915 2.00000
19 -15.5931 2.00000
20 -13.0875 2.00000
21 -12.0394 2.00000
22 -11.0917 2.00000
23 -10.6670 2.00000
24 -10.6054 2.00000
25 -10.3379 2.00000
26 -10.1165 2.00000
27 -9.9508 2.00000
28 -9.8045 2.00000
29 -9.7394 2.00000
30 -9.4683 2.00000
31 -9.4341 2.00000
32 -9.3273 2.00000
33 -9.2587 2.00000
34 -9.1292 2.00000
35 -9.1110 2.00000
36 -9.0661 2.00000
37 -8.9739 2.00000
38 -8.9658 2.00000
39 -8.8467 2.00000
40 -8.6182 2.00000
41 -8.5049 2.00000
42 -8.4625 2.00000
43 -8.3918 2.00000
44 -8.3546 2.00000
45 -8.1992 2.00000
46 -8.0750 2.00000
47 -7.7375 2.00000
48 -7.7078 2.00000
49 -7.6570 2.00000
50 -7.4709 2.00000
51 -7.3411 2.00000
52 -7.2792 2.00000
53 -7.2083 2.00000
54 -7.0191 2.00000
55 -6.7695 2.00000
56 -6.6431 2.00000
57 -6.5749 2.00000
58 -6.5446 2.00000
59 -6.5001 2.00000
60 -6.4332 2.00000
61 -6.2664 2.00000
62 -6.1830 2.00000
63 -6.0428 2.00000
64 -5.9604 2.00000
65 -5.9046 2.00000
66 -5.8290 2.00000
67 -5.7942 2.00000
68 -5.6805 2.00000
69 -5.6174 2.00000
70 -5.5558 2.00000
71 -5.4753 2.00000
72 -5.3134 2.00000
73 -5.2444 2.00000
74 -5.1897 2.00000
75 -5.1386 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.047 26.578 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.578 37.091 0.000 -0.001 -0.003 0.001 -0.002 -0.005
0.000 0.000 4.271 0.000 -0.000 7.963 0.000 -0.000
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0.000 0.001 7.963 0.000 -0.000 14.857 0.000 -0.000
-0.001 -0.002 0.000 7.965 0.001 0.000 14.862 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25594.33086-31062.99752 26216.85319 70.42171 232.81087 -67.26112
Hartree 29589.98162-26253.04087 29587.65772 44.28177 62.21965 -50.20357
E(xc) -1156.88578 -1154.86648 -1153.95392 0.10076 0.70702 0.06564
Local -59362.30994 53256.70927-59853.93117 -105.24761 -252.58277 122.97153
n-local 1434.04186 1429.81408 1426.53715 0.42455 3.55186 -2.03570
augment -204.66138 -210.36952 -210.81712 -0.24849 -2.39138 0.98156
Kinetic 3988.96954 3853.30523 3862.16979 -10.39303 -45.23391 -3.67654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8272639 -12.0853193 3.8761278 -0.6603346 -0.9186612 0.8417890
in kB 9.7712605 -9.2060790 2.9526682 -0.5030147 -0.6997968 0.6412388
external PRESSURE = 1.1726166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11778 11.79224 0.69031 -0.031793 -0.104812 -0.023661
0.02053 13.68915 4.78481 0.055386 -0.006675 -0.062195
1.91373 11.76587 2.17017 0.010229 0.062381 -0.002572
1.91102 13.78290 3.41537 -0.010684 -0.028912 0.091280
0.00000 6.00516 4.68704 -0.184930 -0.175144 0.947130
1.91578 6.00516 3.44091 -0.063087 -0.366910 -0.866079
0.00000 7.85188 0.68394 0.081761 -0.477313 -0.742537
1.91578 7.85188 2.02538 -0.292559 0.526597 -0.029809
0.00000 9.78944 4.73287 0.169554 -0.286721 0.058889
1.91578 9.78944 3.39507 0.157847 -0.312420 0.033398
0.03831 11.71856 6.05602 -0.013771 0.007291 -0.038437
0.02859 13.84861 10.20707 -0.015979 -0.077224 -0.094562
1.92303 11.78411 7.48647 0.042836 0.039663 -0.035650
1.88021 13.79932 8.80803 0.028959 -0.011885 0.077229
1.91578 6.00516 8.85954 -0.828809 0.372893 -0.118783
0.00000 7.85188 6.10257 -0.058914 0.326212 -0.235049
1.91578 7.85188 7.44401 0.296413 0.271269 -0.139200
0.00000 9.78944 10.15150 0.442309 -0.265952 0.744725
1.91578 9.78944 8.81370 -0.033697 0.006389 -0.318932
3.73701 11.71515 0.73056 0.003518 0.038970 0.005996
3.87926 13.76920 4.67846 0.039312 -0.070554 -0.012339
5.78607 11.72445 2.05667 0.013205 -0.005268 -0.010913
5.81822 13.66132 3.36739 -0.099796 -0.030738 0.016242
3.83155 6.00516 4.68704 -0.059800 0.694685 1.110598
5.74733 6.00516 3.44091 0.152271 -0.394429 -0.786662
3.83155 7.85188 0.68394 -0.100170 0.356042 -0.153339
5.74733 7.85188 2.02538 0.201433 0.427281 -0.121308
3.83155 9.78944 4.73287 -0.150348 -0.571771 0.236978
5.74733 9.78944 3.39507 -0.181991 -0.025726 -0.036216
3.78174 11.77581 6.01079 -0.010469 0.061491 -0.031720
3.72133 13.75292 10.25556 0.052224 -0.133880 -0.086058
5.72010 11.67306 7.26624 -0.005773 -0.002991 -0.022795
5.71622 13.29610 9.04328 -0.049926 0.130698 -0.073022
3.83155 6.00516 10.10567 0.029603 -0.634796 1.261183
5.74733 6.00516 8.85954 0.919744 0.412439 -0.438156
5.74733 7.85188 7.44401 -0.202205 -0.129264 -0.006931
3.83155 9.78944 10.15150 -0.364366 -0.269529 0.377069
5.74733 9.78944 8.81370 -0.057259 0.337228 -0.714372
2.08917 16.85166 7.93722 -0.028084 -0.027812 0.045840
3.95400 16.84991 5.42454 0.018500 -0.236979 0.012716
1.85665 15.21728 7.85113 -0.007153 0.069159 -0.026080
4.02384 15.22072 5.53757 -0.041302 0.226038 -0.016736
7.51527 15.00380 5.80584 -0.007274 0.011445 -0.002046
1.72893 15.15731 2.50479 -0.032613 0.005548 0.017717
0.08546 15.29006 0.17436 0.026939 0.050022 -0.016301
5.83255 15.01127 2.28186 0.025053 -0.031501 0.041619
3.69867 15.02381 0.51379 -0.091270 0.040940 -0.021681
5.78786 11.75205 9.81034 -0.012159 0.057971 0.197061
-0.12199 4.62465 5.72037 -0.027177 -0.106841 0.033237
2.02027 4.57252 2.57320 -0.139426 -0.049314 0.125359
1.72299 4.52242 8.09065 0.090402 0.023782 0.039842
3.90990 4.96033 5.96506 0.028758 -0.014086 -0.020672
5.70384 4.51337 2.65162 0.096468 0.163037 0.130654
3.83125 4.63701 0.36535 0.043331 0.201940 -0.206979
6.18076 4.52642 8.22482 -0.105521 -0.033399 0.137914
2.40083 17.48431 6.21715 0.004753 0.034941 -0.109584
3.95628 21.29095 5.08042 0.010989 0.029063 -0.002273
2.87091 21.33668 4.92516 -0.000909 0.003033 0.013490
1.54530 17.18425 5.58326 0.019659 0.010944 0.046634
4.39215 22.28005 4.89124 -0.013015 0.000966 0.012973
2.43380 18.58618 6.23639 -0.016212 -0.028635 0.021755
4.39497 20.56429 4.38739 0.007798 -0.025232 -0.022046
4.17572 20.98804 6.11193 -0.011429 0.009329 0.003009
0.50876 15.04759 6.53569 0.022508 0.018742 0.031385
2.32601 15.25430 1.72298 0.032433 0.029033 -0.051749
7.24633 15.32442 1.01838 -0.036196 0.030679 0.062051
5.61781 15.86148 2.72661 -0.000964 0.044199 -0.008373
4.50237 15.05503 1.09487 0.079825 0.011848 0.062236
5.74786 11.81456 10.80900 0.009302 -0.071304 0.014660
7.31198 3.81987 5.22120 0.043289 -0.112735 -0.032181
2.53555 4.56891 1.73420 0.086821 0.022315 -0.034738
0.84447 4.35550 7.68489 0.091786 0.056463 -0.064223
3.10428 4.74732 6.48782 -0.016067 -0.012744 0.032807
5.06683 4.45587 1.90780 -0.065644 0.009184 -0.174342
3.97598 3.79900 10.72793 -0.050785 -0.148923 0.007323
6.36455 4.52554 7.25518 0.069754 0.056127 -0.034144
3.65264 17.30786 9.17833 -0.048705 -0.008767 -0.035800
4.02848 17.44641 3.42578 -0.019379 -0.007844 0.034363
0.42634 17.76563 8.71369 0.046150 -0.025265 -0.015691
5.60815 17.69712 6.25868 0.036490 0.036023 0.011574
-----------------------------------------------------------------------------------
total drift: 0.030227 0.056526 -0.017581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.1961870165 eV
energy without entropy= -426.2397672398 energy(sigma->0) = -426.21071376
d Force = 0.1641229E-01[ 0.228E-02, 0.305E-01] d Energy = 0.1631181E-01 0.100E-03
d Force =-0.2133913E+02[-0.212E+02,-0.215E+02] d Ewald =-0.2134044E+02 0.132E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5258129E-02 (-0.7736925E-01)
number of electron 305.0000019 magnetization
augmentation part -2.5719155 magnetization
free energy = -0.426201435331E+03 energy without entropy= -0.426244826018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2580226E-02 (-0.2861220E-02)
number of electron 305.0000019 magnetization
augmentation part -2.5731100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8762
0.8762
free energy = -0.426204015557E+03 energy without entropy= -0.426247324538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1298941E-03 (-0.6247092E-04)
number of electron 305.0000019 magnetization
augmentation part -2.5719338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
1.2903 1.2903
free energy = -0.426203885663E+03 energy without entropy= -0.426247149348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2454698E-04 (-0.5399474E-04)
number of electron 305.0000019 magnetization
augmentation part -2.5713660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
1.7507 1.0288 0.8278
free energy = -0.426203861116E+03 energy without entropy= -0.426247149959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3862278E-05 (-0.1372477E-04)
number of electron 305.0000019 magnetization
augmentation part -2.5715954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.2725 0.8728 0.9626 0.9626
free energy = -0.426203864978E+03 energy without entropy= -0.426247138479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2542340E-05 (-0.7593576E-05)
number of electron 305.0000019 magnetization
augmentation part -2.5715954 magnetization
free energy = -0.426203867521E+03 energy without entropy= -0.426247133039E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6648 2 -88.8426 3 -88.4422 4 -88.7665 5 -89.1776
6 -89.0674 7 -88.3966 8 -88.5682 9 -88.6463 10 -88.5348
11 -88.5485 12 -88.8323 13 -88.7935 14 -89.2248 15 -89.4099
16 -88.7092 17 -88.7209 18 -88.5749 19 -88.6844 20 -88.6924
21 -89.1381 22 -88.7129 23 -89.1216 24 -89.7495 25 -89.0823
26 -88.6476 27 -88.6159 28 -88.6265 29 -88.6610 30 -88.6100
31 -89.0385 32 -88.5718 33 -88.8361 34 -89.3130 35 -89.3736
36 -88.6243 37 -88.6347 38 -88.7025 39 -90.4940 40 -90.4857
41 -76.4824 42 -76.2403 43 -75.6769 44 -75.4293 45 -75.5218
46 -76.5896 47 -75.9497 48 -76.4505 49 -76.5876 50 -75.7186
51 -76.4095 52 -76.5451 53 -75.7987 54 -76.6988 55 -76.1776
56 -54.0538 57 -53.1041 58 -36.6630 59 -37.8474 60 -36.6442
61 -37.8814 62 -36.6063 63 -36.6448 64 -39.6476 65 -39.0768
66 -39.3341 67 -40.4132 68 -39.5731 69 -40.3331 70 -40.6954
71 -39.4959 72 -40.1893 73 -40.2271 74 -39.6464 75 -40.7755
76 -39.8851 77 -95.9827 78 -96.2162 79 -95.8859 80 -95.9110
E-fermi : 0.7594 XC(G=0): -5.7003 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.9182 2.00000
3 -20.8828 2.00000
4 -20.8757 2.00000
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20 -13.0653 2.00000
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114 -2.9204 2.00000
115 -2.8781 2.00000
116 -2.8708 2.00000
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120 -2.6674 2.00000
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122 -2.6193 2.00000
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128 -2.1363 2.00000
129 -1.9268 2.00000
130 -1.7820 2.00000
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133 -1.6197 2.00000
134 -1.5063 2.00000
135 -1.4334 2.00000
136 -1.3132 2.00000
137 -1.2795 2.00000
138 -1.2018 2.00000
139 -1.1173 2.00000
140 -1.0694 2.00000
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142 -0.9689 2.00000
143 -0.9075 2.00000
144 -0.8060 2.00000
145 -0.7040 2.00000
146 -0.6460 2.00000
147 -0.5343 2.00000
148 -0.3265 2.00000
149 -0.2995 2.00000
150 -0.0678 2.00000
151 0.2958 2.00502
152 0.5127 2.07089
153 0.9155 0.03031
154 0.9938 -0.06999
155 1.1372 -0.02251
156 1.4842 -0.00000
157 1.7131 -0.00000
158 1.7634 -0.00000
159 1.8261 -0.00000
160 1.9438 -0.00000
161 1.9794 -0.00000
162 2.0614 -0.00000
163 2.1499 -0.00000
164 2.1873 -0.00000
165 2.3087 -0.00000
166 2.3905 -0.00000
167 2.5075 -0.00000
168 2.6198 -0.00000
169 2.6692 -0.00000
170 2.7629 -0.00000
171 2.8016 -0.00000
172 2.9103 -0.00000
173 3.0200 -0.00000
174 3.1777 -0.00000
175 3.2241 -0.00000
176 3.2939 -0.00000
177 3.4163 -0.00000
178 3.4763 -0.00000
179 3.5510 -0.00000
180 3.6541 -0.00000
181 3.6962 -0.00000
182 3.7409 -0.00000
183 3.7530 -0.00000
184 3.7784 -0.00000
185 3.8811 -0.00000
186 3.9725 -0.00000
187 4.0169 -0.00000
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190 4.1404 -0.00000
191 4.1991 -0.00000
192 4.2462 -0.00000
193 4.3612 -0.00000
194 4.4153 -0.00000
195 4.4542 -0.00000
196 4.5520 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0114 2.00000
2 -20.9039 2.00000
3 -20.8815 2.00000
4 -20.8706 2.00000
5 -20.7710 2.00000
6 -20.5588 2.00000
7 -20.4887 2.00000
8 -20.3616 2.00000
9 -20.2602 2.00000
10 -20.2367 2.00000
11 -20.0229 2.00000
12 -19.9460 2.00000
13 -19.9301 2.00000
14 -19.8559 2.00000
15 -19.6450 2.00000
16 -16.3459 2.00000
17 -16.2010 2.00000
18 -15.7185 2.00000
19 -15.5663 2.00000
20 -13.0658 2.00000
21 -12.0342 2.00000
22 -10.6749 2.00000
23 -10.6449 2.00000
24 -10.5273 2.00000
25 -10.2717 2.00000
26 -10.2235 2.00000
27 -10.0686 2.00000
28 -9.9410 2.00000
29 -9.7686 2.00000
30 -9.6819 2.00000
31 -9.5223 2.00000
32 -9.4506 2.00000
33 -9.3486 2.00000
34 -9.2520 2.00000
35 -9.2238 2.00000
36 -9.1829 2.00000
37 -9.0496 2.00000
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40 -8.7915 2.00000
41 -8.5856 2.00000
42 -8.5533 2.00000
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75 -4.8938 2.00000
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80 -4.6548 2.00000
81 -4.6238 2.00000
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86 -4.4280 2.00000
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100 -3.7446 2.00000
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149 -0.6193 2.00000
150 -0.4317 2.00000
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152 0.0519 2.00001
153 0.5448 2.06230
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155 1.3623 -0.00017
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25597.26350-31066.75810 26221.61909 71.07486 232.70039 -66.51690
Hartree 29593.38674-26256.54340 29591.38802 44.42475 62.20631 -50.17806
E(xc) -1156.86992 -1154.85104 -1153.92646 0.10269 0.70232 0.07344
Local -59369.05003 53264.03501-59862.50290 -105.95076 -252.62392 122.41243
n-local 1434.22440 1430.03717 1426.73603 0.43419 3.63020 -2.08691
augment -204.65884 -210.37986 -210.84203 -0.25455 -2.38887 0.97428
Kinetic 3989.09325 3853.24911 3861.77340 -10.48336 -45.14270 -3.85829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.7495968 -11.8506308 3.6056372 -0.6521733 -0.9162702 0.8199993
in kB 9.7120971 -9.0273033 2.7466201 -0.4967977 -0.6979754 0.6246403
external PRESSURE = 1.1438046 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.888E+01 -.152E+03 0.326E+01 -.877E+01 0.158E+03 -.318E+01 -.119E+00 -.543E+01 -.627E-01 -.938E-04 -.363E-03 0.191E-03
-.221E+02 -.472E+02 0.395E+02 0.243E+02 0.436E+02 -.430E+02 -.222E+01 0.366E+01 0.350E+01 0.146E-03 0.259E-03 -.547E-03
-.111E+02 -.593E+02 -.485E+02 0.122E+02 0.577E+02 0.537E+02 -.112E+01 0.151E+01 -.516E+01 0.580E-04 0.603E-03 0.263E-03
-.304E+02 -.587E+02 -.464E+02 0.356E+02 0.593E+02 0.524E+02 -.514E+01 -.533E+00 -.592E+01 0.218E-04 -.969E-03 0.297E-04
-.303E+02 -.864E+02 0.506E+02 0.349E+02 0.874E+02 -.568E+02 -.454E+01 -.971E+00 0.619E+01 -.109E-03 -.748E-03 -.308E-03
0.312E+02 -.885E+02 -.553E+02 -.352E+02 0.890E+02 0.622E+02 0.394E+01 -.489E+00 -.686E+01 0.138E-03 -.515E-03 -.390E-04
0.245E+01 -.152E+03 -.258E+02 -.415E+01 0.159E+03 0.292E+02 0.170E+01 -.696E+01 -.340E+01 0.256E-03 -.108E-02 -.179E-03
-.500E+02 -.752E+02 -.284E+02 0.561E+02 0.756E+02 0.329E+02 -.603E+01 -.427E+00 -.447E+01 -.223E-04 -.865E-03 -.151E-03
0.259E+01 -.205E+01 -.706E+02 -.287E+01 0.235E+01 0.774E+02 0.278E+00 -.351E+00 -.677E+01 -.539E-04 -.350E-03 -.104E-02
0.171E+02 0.173E+03 0.420E+02 -.190E+02 -.180E+03 -.461E+02 0.193E+01 0.688E+01 0.409E+01 0.389E-04 0.379E-03 -.417E-04
-.200E+02 0.988E+02 0.598E+02 0.240E+02 -.990E+02 -.664E+02 -.401E+01 0.263E+00 0.663E+01 0.163E-03 0.320E-03 -.131E-02
0.579E+02 0.114E+03 0.192E+02 -.649E+02 -.116E+03 -.227E+02 0.710E+01 0.156E+01 0.341E+01 0.534E-03 0.669E-03 0.831E-04
0.537E+02 0.109E+03 -.353E+02 -.601E+02 -.111E+03 0.397E+02 0.637E+01 0.186E+01 -.438E+01 -.771E-03 0.857E-04 0.487E-03
0.324E+02 0.105E+03 0.548E+02 -.374E+02 -.105E+03 -.609E+02 0.499E+01 0.619E+00 0.607E+01 0.581E-03 0.713E-03 0.293E-03
-.118E+02 0.174E+03 0.389E+02 0.129E+02 -.181E+03 -.427E+02 -.116E+01 0.716E+01 0.382E+01 0.126E-03 0.376E-03 -.104E-02
-.404E+01 0.985E+02 0.587E+02 0.552E+01 -.987E+02 -.662E+02 -.143E+01 0.193E+00 0.762E+01 -.311E-03 0.549E-03 -.590E-03
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.726E+03 0.145E+03 -.221E+01 -.650E+00 -.188E+01 -.704E-02 -.658E-02 -.567E-03
-.109E+01 -.758E+03 0.171E+03 0.715E+00 0.759E+03 -.174E+03 0.361E+00 -.125E+01 0.270E+01 -.877E-03 -.674E-02 0.950E-03
0.122E+03 -.767E+03 -.113E+03 -.124E+03 0.768E+03 0.115E+03 0.239E+01 -.123E+01 -.119E+01 0.568E-02 -.743E-02 0.261E-02
-.128E+03 -.729E+03 -.416E+02 0.131E+03 0.730E+03 0.430E+02 -.239E+01 -.105E+01 -.134E+01 -.210E-03 -.471E-02 -.328E-04
-----------------------------------------------------------------------------------------------
0.124E+02 -.463E+02 0.464E+02 -.313E-12 -.136E-11 -.114E-12 -.123E+02 0.463E+02 -.463E+02 -.394E-01 -.462E-01 -.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11717 11.79055 0.69015 -0.021866 -0.085181 -0.021379
0.02130 13.68928 4.78427 0.027603 -0.007211 -0.054198
1.91393 11.76682 2.17009 0.004509 0.049632 0.000676
1.91091 13.78294 3.41625 -0.001145 -0.016969 0.074021
0.00000 6.00516 4.68704 -0.186681 -0.192839 0.968000
1.91578 6.00516 3.44091 -0.069322 -0.361430 -0.859494
0.00000 7.85188 0.68394 0.082154 -0.477893 -0.742841
1.91578 7.85188 2.02538 -0.292467 0.528211 -0.029236
0.00000 9.78944 4.73287 0.169762 -0.289946 0.056148
1.91578 9.78944 3.39507 0.158427 -0.305547 0.029216
0.03809 11.71839 6.05547 -0.008506 0.013571 -0.032969
0.02855 13.84841 10.20611 -0.023732 -0.065783 -0.071475
1.92367 11.78462 7.48604 0.031770 0.034261 -0.033041
1.88057 13.79840 8.80937 0.028449 0.033014 0.033630
1.91578 6.00516 8.85954 -0.828647 0.397801 -0.117134
0.00000 7.85188 6.10257 -0.060305 0.326466 -0.235808
1.91578 7.85188 7.44401 0.295685 0.272748 -0.137723
0.00000 9.78944 10.15150 0.441052 -0.271589 0.739010
1.91578 9.78944 8.81370 -0.031433 0.009960 -0.323592
3.73708 11.71575 0.73062 0.004803 0.029390 0.006205
3.87972 13.76875 4.67881 0.026385 -0.043916 -0.003505
5.78625 11.72452 2.05638 0.006377 -0.009556 -0.001088
5.81676 13.66122 3.36715 -0.069621 -0.039491 0.032286
3.83155 6.00516 4.68704 -0.053549 0.692914 1.108163
5.74733 6.00516 3.44091 0.149998 -0.379957 -0.784987
3.83155 7.85188 0.68394 -0.101853 0.356302 -0.154120
5.74733 7.85188 2.02538 0.202949 0.430078 -0.118612
3.83155 9.78944 4.73287 -0.150711 -0.566939 0.238205
5.74733 9.78944 3.39507 -0.182337 -0.023258 -0.037879
3.78164 11.77692 6.01036 -0.007777 0.046704 -0.028715
3.72190 13.75227 10.25582 0.045896 -0.135916 -0.094596
5.71972 11.67297 7.26582 -0.001345 -0.002094 -0.012461
5.71555 13.29765 9.04194 -0.040486 0.088399 -0.046759
3.83155 6.00516 10.10567 0.031279 -0.572910 1.209915
5.74733 6.00516 8.85954 0.910516 0.420370 -0.433287
5.74733 7.85188 7.44401 -0.200478 -0.129063 -0.008812
3.83155 9.78944 10.15150 -0.364695 -0.265534 0.378777
5.74733 9.78944 8.81370 -0.058202 0.340391 -0.712651
2.08927 16.85205 7.93811 -0.031315 -0.017790 -0.003390
3.95502 16.84701 5.42423 -0.025126 -0.078312 0.036758
1.85664 15.21862 7.85061 -0.009253 -0.009278 0.007978
4.02314 15.22273 5.53698 -0.028329 0.061729 -0.022412
7.51524 15.00354 5.80572 -0.000103 0.007454 0.003849
1.72874 15.15698 2.50473 -0.020439 0.003323 0.009673
0.08539 15.29010 0.17426 0.014112 0.036830 -0.003977
5.83303 15.01070 2.28282 0.013794 -0.006507 0.027616
3.69826 15.02306 0.51307 -0.045800 0.057704 0.022920
5.78767 11.75266 9.81267 -0.010155 0.080483 0.103899
-0.12283 4.62330 5.72229 -0.025283 -0.083444 0.002717
2.01625 4.57263 2.57316 -0.051918 -0.060288 -0.009043
1.72285 4.52479 8.08856 0.091488 -0.001535 0.033053
3.91086 4.95863 5.96376 -0.002757 -0.015257 -0.002984
5.70174 4.51556 2.64904 0.011551 0.138889 0.018714
3.83174 4.64063 0.36192 0.049969 0.055353 -0.173399
6.17641 4.52532 8.22559 -0.079429 -0.035845 0.037950
2.40058 17.48453 6.21672 0.036988 0.013932 -0.091646
3.95631 21.29158 5.08043 0.007297 0.006211 -0.007473
2.87080 21.33698 4.92554 0.001186 0.003484 0.011964
1.54505 17.18435 5.58365 0.011138 0.008619 0.038861
4.39175 22.28045 4.89150 -0.007369 0.011534 0.009302
2.43354 18.58610 6.23665 -0.012475 -0.021654 0.016068
4.39493 20.56437 4.38712 0.001951 -0.012815 -0.011793
4.17555 20.98848 6.11198 -0.010043 0.009479 0.000919
0.50878 15.04776 6.53592 0.016885 0.019839 0.023185
2.32611 15.25459 1.72271 0.021396 0.024243 -0.037412
7.24593 15.32455 1.01876 -0.022081 0.025947 0.037970
5.61801 15.86173 2.72638 0.000337 0.035671 -0.010631
4.50271 15.05509 1.09522 0.039527 0.009575 0.031895
5.74803 11.81355 10.80983 0.005082 -0.057141 0.057239
7.31112 3.82006 5.22011 0.045492 -0.109410 -0.020490
2.53622 4.56912 1.73316 0.010738 0.024309 0.087362
0.84689 4.35911 7.67696 0.086830 0.055738 -0.068100
3.10408 4.74720 6.48677 0.012189 -0.008762 0.019767
5.06852 4.46356 1.89743 0.019133 0.014192 -0.067570
3.96960 3.79831 10.72663 -0.059564 -0.073783 0.042921
6.36116 4.52606 7.25380 0.057352 0.048935 0.057384
3.65154 17.30757 9.17762 -0.018826 0.000440 -0.011482
4.02824 17.44640 3.42657 -0.014548 -0.008498 0.020883
0.42708 17.76499 8.71354 0.024748 -0.010741 -0.004307
5.60826 17.69741 6.25884 0.033175 0.029959 0.007373
-----------------------------------------------------------------------------------
total drift: 0.034566 0.046374 0.015146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2038675205 eV
energy without entropy= -426.2471330391 energy(sigma->0) = -426.21828936
d Force = 0.7592518E-02[ 0.554E-02, 0.964E-02] d Energy = 0.7680504E-02-0.880E-04
d Force =-0.3937929E+01[-0.394E+01,-0.394E+01] d Ewald =-0.3937898E+01-0.309E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007681 1 .order -0.007593 -0.009642 -0.005543
(g-gl).g = 0.321E-01 g.g = 0.350E-01 gl.gl = 0.853E-01
g(Force) = 0.350E-01 g(Stress)= 0.000E+00 ortho = 0.480E-02
gamma = 0.37593
trial = 0.26225
opt step = 0.54228 (harmonic = 0.61686) maximal distance =0.01590940
next E = -426.206934 (d E = -0.01075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9619949E-03 (-0.8834542E-01)
number of electron 305.0000019 magnetization
augmentation part -2.5744348 magnetization
free energy = -0.426204826973E+03 energy without entropy= -0.426247883117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2958420E-02 (-0.3283573E-02)
number of electron 305.0000019 magnetization
augmentation part -2.5757835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
0.8855
free energy = -0.426207785393E+03 energy without entropy= -0.426250759715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1512048E-03 (-0.6973087E-04)
number of electron 305.0000019 magnetization
augmentation part -2.5745445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
1.1823 1.4383
free energy = -0.426207634188E+03 energy without entropy= -0.426250553334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2980099E-04 (-0.6190883E-04)
number of electron 305.0000019 magnetization
augmentation part -2.5739170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
1.7640 1.0221 0.8424
free energy = -0.426207604387E+03 energy without entropy= -0.426250550127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3278052E-05 (-0.1632733E-04)
number of electron 305.0000019 magnetization
augmentation part -2.5741719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.2590 0.8653 0.9542 0.9542
free energy = -0.426207607665E+03 energy without entropy= -0.426250536527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 6) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2146040E-05 (-0.8535941E-05)
number of electron 305.0000019 magnetization
augmentation part -2.5741719 magnetization
free energy = -0.426207609811E+03 energy without entropy= -0.426250531411E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6683 2 -88.8440 3 -88.4449 4 -88.7700 5 -89.1835
6 -89.0709 7 -88.4009 8 -88.5719 9 -88.6491 10 -88.5380
11 -88.5514 12 -88.8363 13 -88.7969 14 -89.2268 15 -89.4119
16 -88.7124 17 -88.7237 18 -88.5787 19 -88.6877 20 -88.6948
21 -89.1465 22 -88.7153 23 -89.1255 24 -89.7517 25 -89.0849
26 -88.6504 27 -88.6194 28 -88.6305 29 -88.6639 30 -88.6148
31 -89.0410 32 -88.5768 33 -88.8422 34 -89.3136 35 -89.3722
36 -88.6275 37 -88.6382 38 -88.7061 39 -90.4750 40 -90.4681
41 -76.4685 42 -76.2528 43 -75.6744 44 -75.4290 45 -75.5203
46 -76.5958 47 -75.9535 48 -76.4472 49 -76.5918 50 -75.7228
51 -76.4170 52 -76.5475 53 -75.8003 54 -76.7267 55 -76.1758
56 -54.0327 57 -53.0976 58 -36.6554 59 -37.8299 60 -36.6420
61 -37.8614 62 -36.5951 63 -36.6372 64 -39.6384 65 -39.0725
66 -39.3266 67 -40.4141 68 -39.5637 69 -40.3547 70 -40.6943
71 -39.4668 72 -40.1947 73 -40.2207 74 -39.6113 75 -40.7781
76 -39.8567 77 -95.9795 78 -96.2066 79 -95.8779 80 -95.8968
E-fermi : 0.7549 XC(G=0): -5.7036 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0106 2.00000
2 -20.9366 2.00000
3 -20.8896 2.00000
4 -20.8808 2.00000
5 -20.7505 2.00000
6 -20.5668 2.00000
7 -20.4763 2.00000
8 -20.3564 2.00000
9 -20.2772 2.00000
10 -20.2231 2.00000
11 -20.0118 2.00000
12 -19.9416 2.00000
13 -19.9200 2.00000
14 -19.8639 2.00000
15 -19.6392 2.00000
16 -16.3526 2.00000
17 -16.1923 2.00000
18 -15.6676 2.00000
19 -15.5886 2.00000
20 -13.0402 2.00000
21 -12.0271 2.00000
22 -11.0970 2.00000
23 -10.6719 2.00000
24 -10.6112 2.00000
25 -10.3425 2.00000
26 -10.1134 2.00000
27 -9.9653 2.00000
28 -9.8075 2.00000
29 -9.7438 2.00000
30 -9.4769 2.00000
31 -9.4347 2.00000
32 -9.3245 2.00000
33 -9.2573 2.00000
34 -9.1392 2.00000
35 -9.1113 2.00000
36 -9.0625 2.00000
37 -8.9859 2.00000
38 -8.9598 2.00000
39 -8.8482 2.00000
40 -8.6194 2.00000
41 -8.5067 2.00000
42 -8.4565 2.00000
43 -8.3932 2.00000
44 -8.3550 2.00000
45 -8.2029 2.00000
46 -8.0780 2.00000
47 -7.7455 2.00000
48 -7.7067 2.00000
49 -7.6603 2.00000
50 -7.4765 2.00000
51 -7.3414 2.00000
52 -7.2822 2.00000
53 -7.2073 2.00000
54 -7.0199 2.00000
55 -6.7658 2.00000
56 -6.6442 2.00000
57 -6.5779 2.00000
58 -6.5463 2.00000
59 -6.5055 2.00000
60 -6.4383 2.00000
61 -6.2623 2.00000
62 -6.1855 2.00000
63 -6.0384 2.00000
64 -5.9633 2.00000
65 -5.9081 2.00000
66 -5.8366 2.00000
67 -5.7905 2.00000
68 -5.6743 2.00000
69 -5.6180 2.00000
70 -5.5599 2.00000
71 -5.4734 2.00000
72 -5.3162 2.00000
73 -5.2468 2.00000
74 -5.1953 2.00000
75 -5.1420 2.00000
76 -5.0585 2.00000
77 -4.9427 2.00000
78 -4.8360 2.00000
79 -4.7777 2.00000
80 -4.7406 2.00000
81 -4.6421 2.00000
82 -4.5872 2.00000
83 -4.5123 2.00000
84 -4.4860 2.00000
85 -4.4561 2.00000
86 -4.4230 2.00000
87 -4.3966 2.00000
88 -4.3544 2.00000
89 -4.3404 2.00000
90 -4.2796 2.00000
91 -4.2409 2.00000
92 -4.1656 2.00000
93 -4.1038 2.00000
94 -4.0291 2.00000
95 -3.9811 2.00000
96 -3.9681 2.00000
97 -3.8933 2.00000
98 -3.7437 2.00000
99 -3.7001 2.00000
100 -3.6720 2.00000
101 -3.6466 2.00000
102 -3.5744 2.00000
103 -3.5469 2.00000
104 -3.5127 2.00000
105 -3.4604 2.00000
106 -3.4137 2.00000
107 -3.4036 2.00000
108 -3.3618 2.00000
109 -3.3400 2.00000
110 -3.2821 2.00000
111 -3.2196 2.00000
112 -3.0804 2.00000
113 -2.9988 2.00000
114 -2.9139 2.00000
115 -2.8794 2.00000
116 -2.8720 2.00000
117 -2.7822 2.00000
118 -2.7630 2.00000
119 -2.6833 2.00000
120 -2.6705 2.00000
121 -2.6605 2.00000
122 -2.6194 2.00000
123 -2.5759 2.00000
124 -2.5334 2.00000
125 -2.4534 2.00000
126 -2.3102 2.00000
127 -2.2516 2.00000
128 -2.1393 2.00000
129 -1.9305 2.00000
130 -1.7849 2.00000
131 -1.7225 2.00000
132 -1.6624 2.00000
133 -1.6229 2.00000
134 -1.5092 2.00000
135 -1.4372 2.00000
136 -1.3153 2.00000
137 -1.2826 2.00000
138 -1.2055 2.00000
139 -1.1194 2.00000
140 -1.0728 2.00000
141 -1.0348 2.00000
142 -0.9725 2.00000
143 -0.9099 2.00000
144 -0.8105 2.00000
145 -0.7090 2.00000
146 -0.6507 2.00000
147 -0.5382 2.00000
148 -0.3305 2.00000
149 -0.3035 2.00000
150 -0.0727 2.00000
151 0.2903 2.00492
152 0.5087 2.07090
153 0.9103 0.03209
154 0.9916 -0.07035
155 1.1339 -0.02212
156 1.4806 -0.00000
157 1.7100 -0.00000
158 1.7596 -0.00000
159 1.8241 -0.00000
160 1.9399 -0.00000
161 1.9758 -0.00000
162 2.0565 -0.00000
163 2.1460 -0.00000
164 2.1842 -0.00000
165 2.3042 -0.00000
166 2.3866 -0.00000
167 2.5036 -0.00000
168 2.6166 -0.00000
169 2.6649 -0.00000
170 2.7602 -0.00000
171 2.7985 -0.00000
172 2.9063 -0.00000
173 3.0170 -0.00000
174 3.1747 -0.00000
175 3.2214 -0.00000
176 3.2907 -0.00000
177 3.4135 -0.00000
178 3.4737 -0.00000
179 3.5466 -0.00000
180 3.6530 -0.00000
181 3.6942 -0.00000
182 3.7388 -0.00000
183 3.7607 -0.00000
184 3.7736 -0.00000
185 3.8775 -0.00000
186 3.9709 -0.00000
187 4.0119 -0.00000
188 4.0796 -0.00000
189 4.1171 -0.00000
190 4.1366 -0.00000
191 4.2019 -0.00000
192 4.2458 -0.00000
193 4.3599 -0.00000
194 4.4119 -0.00000
195 4.4512 -0.00000
196 4.5494 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0100 2.00000
2 -20.9294 2.00000
3 -20.8806 2.00000
4 -20.8759 2.00000
5 -20.7718 2.00000
6 -20.5645 2.00000
7 -20.4743 2.00000
8 -20.3523 2.00000
9 -20.2813 2.00000
10 -20.2369 2.00000
11 -20.0110 2.00000
12 -19.9401 2.00000
13 -19.9206 2.00000
14 -19.8503 2.00000
15 -19.6416 2.00000
16 -16.3352 2.00000
17 -16.2000 2.00000
18 -15.7077 2.00000
19 -15.5612 2.00000
20 -13.0407 2.00000
21 -12.0270 2.00000
22 -10.6773 2.00000
23 -10.6482 2.00000
24 -10.5311 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
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Hartree 29597.07821-26260.35844 29595.43391 44.57585 62.19755 -50.15044
E(xc) -1156.85307 -1154.83517 -1153.89777 0.10478 0.69743 0.08141
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augment -204.65938 -210.39395 -210.87196 -0.26127 -2.38588 0.96684
Kinetic 3989.21034 3853.17918 3861.34167 -10.58311 -45.04064 -4.04686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.6584594 -11.6057905 3.3027245 -0.6467089 -0.9162659 0.7968480
in kB 9.6426725 -8.8407944 2.5158741 -0.4926351 -0.6979722 0.6070047
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.122E+03 -.767E+03 -.113E+03 -.124E+03 0.768E+03 0.115E+03 0.237E+01 -.121E+01 -.117E+01 0.593E-02 -.942E-02 0.388E-02
-.128E+03 -.729E+03 -.416E+02 0.131E+03 0.730E+03 0.430E+02 -.239E+01 -.106E+01 -.134E+01 -.370E-03 -.700E-02 0.216E-03
-----------------------------------------------------------------------------------------------
0.119E+02 -.473E+02 0.462E+02 0.853E-13 -.102E-11 0.000E+00 -.119E+02 0.475E+02 -.462E+02 -.396E-01 -.820E-01 -.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11653 11.78874 0.68997 -0.009805 -0.061301 -0.019210
0.02212 13.68941 4.78370 0.000701 -0.009752 -0.047717
1.91415 11.76783 2.17000 -0.000651 0.036277 0.002986
1.91080 13.78299 3.41718 0.006054 -0.005563 0.056504
0.00000 6.00516 4.68704 -0.188392 -0.211127 0.990303
1.91578 6.00516 3.44091 -0.075796 -0.355748 -0.851985
0.00000 7.85188 0.68394 0.082658 -0.478752 -0.742690
1.91578 7.85188 2.02538 -0.292302 0.529705 -0.028121
0.00000 9.78944 4.73287 0.170050 -0.293575 0.053699
1.91578 9.78944 3.39507 0.159028 -0.298516 0.025216
0.03785 11.71821 6.05487 -0.001974 0.019918 -0.025419
0.02850 13.84820 10.20509 -0.033812 -0.054775 -0.045543
1.92436 11.78517 7.48558 0.018879 0.027283 -0.028673
1.88096 13.79742 8.81079 0.029940 0.084238 -0.015248
1.91578 6.00516 8.85954 -0.828477 0.424327 -0.114858
0.00000 7.85188 6.10257 -0.061726 0.326502 -0.236129
1.91578 7.85188 7.44401 0.295007 0.274080 -0.135562
0.00000 9.78944 10.15150 0.439746 -0.277816 0.733356
1.91578 9.78944 8.81370 -0.028922 0.013505 -0.328137
3.73716 11.71640 0.73069 0.005623 0.019100 0.006468
3.88021 13.76826 4.67918 0.012502 -0.015548 0.006230
5.78643 11.72461 2.05607 0.000287 -0.015048 0.008546
5.81520 13.66112 3.36689 -0.035178 -0.050625 0.047115
3.83155 6.00516 4.68704 -0.046796 0.690871 1.105937
5.74733 6.00516 3.44091 0.147296 -0.364615 -0.782773
3.83155 7.85188 0.68394 -0.103619 0.356348 -0.154487
5.74733 7.85188 2.02538 0.204635 0.432916 -0.115188
3.83155 9.78944 4.73287 -0.151034 -0.562048 0.239882
5.74733 9.78944 3.39507 -0.182551 -0.020903 -0.039230
3.78154 11.77811 6.00991 -0.005555 0.034028 -0.025868
3.72252 13.75158 10.25611 0.038083 -0.138229 -0.101767
5.71931 11.67287 7.26536 0.003389 -0.001282 -0.001095
5.71484 13.29931 9.04050 -0.027905 0.044312 -0.020586
3.83155 6.00516 10.10567 0.033086 -0.505020 1.153827
5.74733 6.00516 8.85954 0.900701 0.428085 -0.427854
5.74733 7.85188 7.44401 -0.198590 -0.129112 -0.010361
3.83155 9.78944 10.15150 -0.364967 -0.261457 0.380996
5.74733 9.78944 8.81370 -0.059142 0.343573 -0.710274
2.08937 16.85247 7.93907 -0.035378 -0.008277 -0.062418
3.95611 16.84392 5.42390 -0.068436 0.098578 0.059894
1.85662 15.22005 7.85005 -0.011764 -0.089504 0.041964
4.02239 15.22488 5.53636 -0.016255 -0.112235 -0.030708
7.51521 15.00327 5.80559 0.007592 0.002862 0.010121
1.72853 15.15662 2.50466 -0.008464 0.001305 0.001971
0.08532 15.29014 0.17416 0.000630 0.023251 0.009065
5.83353 15.01009 2.28385 0.002782 0.018397 0.013726
3.69782 15.02227 0.51230 0.001324 0.074248 0.068867
5.78747 11.75331 9.81515 -0.008146 0.100907 0.005366
-0.12372 4.62186 5.72434 -0.025566 -0.062478 -0.029527
2.01195 4.57275 2.57312 0.036814 -0.070490 -0.147944
1.72269 4.52733 8.08632 0.092783 -0.029318 0.023766
3.91189 4.95681 5.96238 -0.036459 -0.017575 0.014172
5.69950 4.51790 2.64629 -0.079376 0.116527 -0.103461
3.83225 4.64450 0.35825 0.057399 -0.102807 -0.144021
6.17176 4.52414 8.22642 -0.056048 -0.036090 -0.067026
2.40031 17.48477 6.21625 0.071207 -0.008911 -0.071954
3.95634 21.29225 5.08045 0.003777 -0.018471 -0.012537
2.87068 21.33730 4.92594 0.003425 0.003797 0.010826
1.54478 17.18446 5.58407 0.001667 0.005988 0.030880
4.39133 22.28089 4.89178 -0.001151 0.022791 0.005832
2.43326 18.58601 6.23693 -0.008338 -0.013914 0.010438
4.39488 20.56446 4.38684 -0.004108 0.000124 -0.000545
4.17537 20.98894 6.11204 -0.008512 0.009443 -0.000838
0.50880 15.04793 6.53616 0.011226 0.021163 0.015112
2.32622 15.25489 1.72243 0.009701 0.019115 -0.021751
7.24549 15.32469 1.01917 -0.006956 0.020920 0.012764
5.61823 15.86201 2.72614 0.001607 0.027016 -0.012221
4.50308 15.05516 1.09559 -0.003206 0.007079 0.000218
5.74822 11.81246 10.81072 0.000532 -0.042470 0.103821
7.31020 3.82026 5.21895 0.048121 -0.105135 -0.006652
2.53694 4.56934 1.73204 -0.070049 0.026342 0.215119
0.84947 4.36296 7.66849 0.082123 0.055080 -0.071763
3.10387 4.74708 6.48566 0.042348 -0.004970 0.006347
5.07031 4.47178 1.88636 0.108667 0.017980 0.049094
3.96279 3.79758 10.72524 -0.067779 0.008809 0.081400
6.35755 4.52661 7.25234 0.044400 0.040574 0.153872
3.65037 17.30725 9.17686 0.012962 0.009723 0.014735
4.02798 17.44639 3.42742 -0.008219 -0.011329 0.007917
0.42786 17.76431 8.71338 0.001120 0.003928 0.008750
5.60839 17.69773 6.25902 0.031531 0.023770 0.005043
-----------------------------------------------------------------------------------
total drift: 0.033761 0.050236 0.012932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2076098112 eV
energy without entropy= -426.2505314107 energy(sigma->0) = -426.22191701
d Force = 0.3593247E-02[ 0.127E-02, 0.592E-02] d Energy = 0.3742291E-02-0.149E-03
d Force =-0.4202243E+01[-0.420E+01,-0.420E+01] d Ewald =-0.4202202E+01-0.406E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8596508E-06 (-0.6602427E-02)
number of electron 305.0000019 magnetization
augmentation part -2.5749626 magnetization
free energy = -0.426207608525E+03 energy without entropy= -0.426250470733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2237377E-03 (-0.2474690E-03)
number of electron 305.0000019 magnetization
augmentation part -2.5753576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
0.9142
free energy = -0.426207832262E+03 energy without entropy= -0.426250678977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1037060E-04 (-0.4949098E-05)
number of electron 305.0000019 magnetization
augmentation part -2.5750220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
1.1142 1.5909
free energy = -0.426207821892E+03 energy without entropy= -0.426250649831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1368826E-06 (-0.4400573E-05)
number of electron 305.0000019 magnetization
augmentation part -2.5750220 magnetization
free energy = -0.426207821755E+03 energy without entropy= -0.426250657120E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6695 2 -88.8447 3 -88.4459 4 -88.7714 5 -89.1853
6 -89.0723 7 -88.4025 8 -88.5733 9 -88.6502 10 -88.5392
11 -88.5526 12 -88.8377 13 -88.7982 14 -89.2276 15 -89.4129
16 -88.7136 17 -88.7249 18 -88.5802 19 -88.6889 20 -88.6958
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.579 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.579 37.092 0.000 -0.001 -0.003 0.000 -0.002 -0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25601.26994-31071.86702 26228.06869 71.97836 232.52506 -65.53331
Hartree 29598.13233-26261.44234 29596.58833 44.61686 62.19943 -50.13959
E(xc) -1156.84834 -1154.83092 -1153.88985 0.10540 0.69609 0.08354
Local -59378.35245 53274.12331-59874.26901 -106.91481 -252.68060 121.66626
n-local 1434.49038 1430.35415 1427.01697 0.44499 3.73596 -2.15361
augment -204.66002 -210.39810 -210.88084 -0.26320 -2.38504 0.96462
Kinetic 3989.24551 3853.16145 3861.22693 -10.61221 -45.01250 -4.09937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.6378394 -11.5389817 3.2217069 -0.6446083 -0.9216091 0.7885307
in kB 9.6269651 -8.7899023 2.4541584 -0.4910350 -0.7020424 0.6006689
external PRESSURE = 1.0970737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11636 11.78825 0.68993 -0.006264 -0.054681 -0.018451
0.02235 13.68944 4.78354 -0.007372 -0.009639 -0.044870
1.91421 11.76810 2.16997 -0.002358 0.032267 0.003837
1.91077 13.78300 3.41743 0.009159 -0.002635 0.051256
0.00000 6.00516 4.68704 -0.188710 -0.215935 0.996408
1.91578 6.00516 3.44091 -0.077412 -0.354018 -0.849709
0.00000 7.85188 0.68394 0.082850 -0.479010 -0.742546
1.91578 7.85188 2.02538 -0.292250 0.530072 -0.027665
0.00000 9.78944 4.73287 0.170158 -0.294602 0.053171
1.91578 9.78944 3.39507 0.159184 -0.296692 0.024237
0.03779 11.71816 6.05471 -0.000141 0.021608 -0.023294
0.02849 13.84814 10.20481 -0.036126 -0.051768 -0.038239
1.92455 11.78532 7.48545 0.015413 0.025326 -0.027369
1.88107 13.79715 8.81118 0.029955 0.096886 -0.026403
1.91578 6.00516 8.85954 -0.828386 0.431561 -0.114027
0.00000 7.85188 6.10257 -0.062113 0.326488 -0.236129
1.91578 7.85188 7.44401 0.294848 0.274342 -0.134795
0.00000 9.78944 10.15150 0.439404 -0.279555 0.731935
1.91578 9.78944 8.81370 -0.028224 0.014375 -0.329230
3.73718 11.71658 0.73071 0.005751 0.015865 0.006617
3.88035 13.76813 4.67928 0.008755 -0.007501 0.009067
5.78648 11.72463 2.05599 -0.001649 -0.016384 0.011627
5.81477 13.66110 3.36682 -0.026518 -0.054086 0.051580
3.83155 6.00516 4.68704 -0.045163 0.690507 1.105434
5.74733 6.00516 3.44091 0.146603 -0.360917 -0.782033
3.83155 7.85188 0.68394 -0.104114 0.356318 -0.154503
5.74733 7.85188 2.02538 0.205100 0.433671 -0.114180
3.83155 9.78944 4.73287 -0.151105 -0.560854 0.240419
5.74733 9.78944 3.39507 -0.182571 -0.020392 -0.039474
3.78151 11.77843 6.00978 -0.004788 0.029681 -0.024682
3.72269 13.75139 10.25619 0.036061 -0.138293 -0.103887
5.71920 11.67284 7.26523 0.004005 0.000104 0.001618
5.71465 13.29976 9.04010 -0.024454 0.030628 -0.014103
3.83155 6.00516 10.10567 0.033618 -0.486381 1.138259
5.74733 6.00516 8.85954 0.897959 0.430008 -0.426361
5.74733 7.85188 7.44401 -0.198047 -0.129226 -0.010656
3.83155 9.78944 10.15150 -0.365033 -0.260414 0.381706
5.74733 9.78944 8.81370 -0.059350 0.344469 -0.709432
2.08940 16.85258 7.93933 -0.036351 -0.005550 -0.078529
3.95640 16.84308 5.42381 -0.080105 0.149393 0.066677
1.85661 15.22044 7.84990 -0.012315 -0.109324 0.050069
4.02219 15.22547 5.53619 -0.013247 -0.160898 -0.034082
7.51520 15.00320 5.80555 0.009738 0.001913 0.011947
1.72847 15.15653 2.50464 -0.005817 0.001332 0.000457
0.08530 15.29015 0.17413 -0.002771 0.020017 0.012666
5.83367 15.00992 2.28413 -0.000044 0.024875 0.009366
3.69770 15.02205 0.51209 0.013667 0.079300 0.081489
5.78741 11.75349 9.81582 -0.007531 0.104022 -0.025153
-0.12396 4.62147 5.72490 -0.026199 -0.058306 -0.040676
2.01078 4.57278 2.57311 0.061201 -0.071488 -0.184737
1.72265 4.52802 8.08572 0.095028 -0.038201 0.021335
3.91217 4.95632 5.96200 -0.046349 -0.017671 0.018730
5.69889 4.51854 2.64554 -0.102846 0.109571 -0.135826
3.83240 4.64555 0.35725 0.059814 -0.144048 -0.138515
6.17049 4.52382 8.22665 -0.050793 -0.034030 -0.095602
2.40024 17.48483 6.21612 0.080320 -0.015217 -0.066636
3.95635 21.29243 5.08046 0.002657 -0.025044 -0.013617
2.87065 21.33739 4.92604 0.004089 0.003900 0.010665
1.54471 17.18449 5.58418 -0.000653 0.005423 0.029067
4.39121 22.28101 4.89186 0.000535 0.025746 0.005026
2.43319 18.58598 6.23700 -0.007175 -0.012178 0.009014
4.39487 20.56449 4.38676 -0.005658 0.003530 0.002543
4.17532 20.98907 6.11205 -0.008077 0.009464 -0.001189
0.50880 15.04798 6.53623 0.009709 0.021678 0.013018
2.32625 15.25498 1.72235 0.006684 0.017830 -0.017470
7.24538 15.32473 1.01928 -0.002854 0.019623 0.006079
5.61829 15.86208 2.72607 0.001803 0.025204 -0.012238
4.50317 15.05517 1.09569 -0.014573 0.006493 -0.008062
5.74827 11.81217 10.81096 -0.000680 -0.038618 0.116673
7.30995 3.82032 5.21863 0.049050 -0.103386 -0.002320
2.53713 4.56940 1.73173 -0.091669 0.026900 0.249258
0.85018 4.36402 7.66618 0.080197 0.054654 -0.072668
3.10381 4.74705 6.48535 0.050307 -0.003993 0.002980
5.07080 4.47401 1.88334 0.133494 0.018505 0.082120
3.96094 3.79738 10.72486 -0.069651 0.030640 0.091307
6.35656 4.52676 7.25193 0.040799 0.038246 0.180060
3.65005 17.30717 9.17665 0.020735 0.011687 0.021342
4.02791 17.44639 3.42765 -0.006452 -0.012230 0.004137
0.42808 17.76412 8.71334 -0.004942 0.007593 0.012268
5.60842 17.69782 6.25906 0.030251 0.021450 0.003894
-----------------------------------------------------------------------------------
total drift: 0.031909 0.053321 0.001288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2078217550 eV
energy without entropy= -426.2506571204 energy(sigma->0) = -426.22210021
d Force = 0.1681372E-03[-0.924E-05, 0.346E-03] d Energy = 0.2119438E-03-0.438E-04
d Force =-0.1144899E+01[-0.114E+01,-0.114E+01] d Ewald =-0.1144899E+01-0.514E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3722812E-02 (-0.1157108E+00)
number of electron 305.0000029 magnetization
augmentation part -2.5730453 magnetization
free energy = -0.426211544704E+03 energy without entropy= -0.426254008694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3457892E-02 (-0.3826063E-02)
number of electron 305.0000029 magnetization
augmentation part -2.5738811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
0.8660
free energy = -0.426215002596E+03 energy without entropy= -0.426257574843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1374250E-03 (-0.7627776E-04)
number of electron 305.0000029 magnetization
augmentation part -2.5748926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.2629 1.2629
free energy = -0.426214865171E+03 energy without entropy= -0.426257415374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1068117E-04 (-0.5775746E-04)
number of electron 305.0000029 magnetization
augmentation part -2.5735255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
1.7429 0.9510 0.9510
free energy = -0.426214854490E+03 energy without entropy= -0.426257393978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.8216131E-05 (-0.1397473E-04)
number of electron 305.0000029 magnetization
augmentation part -2.5737533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
2.3507 0.8819 1.0054 1.0054
free energy = -0.426214862706E+03 energy without entropy= -0.426257384991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 6) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6085742E-05 (-0.7078457E-05)
number of electron 305.0000029 magnetization
augmentation part -2.5737533 magnetization
free energy = -0.426214868792E+03 energy without entropy= -0.426257398445E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6733 2 -88.8464 3 -88.4486 4 -88.7727 5 -89.1929
6 -89.0797 7 -88.4062 8 -88.5770 9 -88.6525 10 -88.5419
11 -88.5544 12 -88.8409 13 -88.7994 14 -89.2278 15 -89.4129
16 -88.7173 17 -88.7273 18 -88.5832 19 -88.6920 20 -88.6997
21 -89.1518 22 -88.7194 23 -89.1294 24 -89.7551 25 -89.0896
26 -88.6539 27 -88.6226 28 -88.6357 29 -88.6667 30 -88.6185
31 -89.0444 32 -88.5835 33 -88.8487 34 -89.3121 35 -89.3706
36 -88.6317 37 -88.6431 38 -88.7108 39 -90.4702 40 -90.4627
41 -76.4660 42 -76.2620 43 -75.6717 44 -75.4221 45 -75.5103
46 -76.5928 47 -75.9403 48 -76.4388 49 -76.5902 50 -75.7273
51 -76.4243 52 -76.5478 53 -75.8046 54 -76.7417 55 -76.1728
56 -54.0262 57 -53.0922 58 -36.6485 59 -37.8274 60 -36.6353
61 -37.8574 62 -36.5884 63 -36.6301 64 -39.6299 65 -39.0543
66 -39.3103 67 -40.4092 68 -39.5490 69 -40.3548 70 -40.6879
71 -39.5055 72 -40.1920 73 -40.2261 74 -39.6227 75 -40.8184
76 -39.8630 77 -95.9765 78 -96.1985 79 -95.8794 80 -95.8901
E-fermi : 0.7497 XC(G=0): -5.7034 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9970 2.00000
2 -20.9685 2.00000
3 -20.8888 2.00000
4 -20.8743 2.00000
5 -20.7502 2.00000
6 -20.5711 2.00000
7 -20.4726 2.00000
8 -20.3581 2.00000
9 -20.2897 2.00000
10 -20.2027 2.00000
11 -20.0227 2.00000
12 -19.9344 2.00000
13 -19.9337 2.00000
14 -19.8450 2.00000
15 -19.6236 2.00000
16 -16.3464 2.00000
17 -16.1924 2.00000
18 -15.6589 2.00000
19 -15.5897 2.00000
20 -13.0356 2.00000
21 -12.0202 2.00000
22 -11.1018 2.00000
23 -10.6753 2.00000
24 -10.6170 2.00000
25 -10.3492 2.00000
26 -10.1153 2.00000
27 -9.9758 2.00000
28 -9.8096 2.00000
29 -9.7475 2.00000
30 -9.4815 2.00000
31 -9.4368 2.00000
32 -9.3257 2.00000
33 -9.2613 2.00000
34 -9.1454 2.00000
35 -9.1133 2.00000
36 -9.0652 2.00000
37 -8.9962 2.00000
38 -8.9613 2.00000
39 -8.8472 2.00000
40 -8.6206 2.00000
41 -8.5096 2.00000
42 -8.4509 2.00000
43 -8.3927 2.00000
44 -8.3535 2.00000
45 -8.2051 2.00000
46 -8.0781 2.00000
47 -7.7480 2.00000
48 -7.7057 2.00000
49 -7.6631 2.00000
50 -7.4788 2.00000
51 -7.3423 2.00000
52 -7.2849 2.00000
53 -7.2077 2.00000
54 -7.0217 2.00000
55 -6.7650 2.00000
56 -6.6477 2.00000
57 -6.5801 2.00000
58 -6.5493 2.00000
59 -6.5090 2.00000
60 -6.4409 2.00000
61 -6.2637 2.00000
62 -6.1875 2.00000
63 -6.0394 2.00000
64 -5.9649 2.00000
65 -5.9103 2.00000
66 -5.8396 2.00000
67 -5.7915 2.00000
68 -5.6736 2.00000
69 -5.6192 2.00000
70 -5.5613 2.00000
71 -5.4744 2.00000
72 -5.3185 2.00000
73 -5.2482 2.00000
74 -5.1962 2.00000
75 -5.1435 2.00000
76 -5.0584 2.00000
77 -4.9443 2.00000
78 -4.8430 2.00000
79 -4.7790 2.00000
80 -4.7449 2.00000
81 -4.6443 2.00000
82 -4.5860 2.00000
83 -4.5105 2.00000
84 -4.4832 2.00000
85 -4.4474 2.00000
86 -4.4166 2.00000
87 -4.3944 2.00000
88 -4.3549 2.00000
89 -4.3405 2.00000
90 -4.2821 2.00000
91 -4.2397 2.00000
92 -4.1639 2.00000
93 -4.1000 2.00000
94 -4.0285 2.00000
95 -3.9808 2.00000
96 -3.9738 2.00000
97 -3.8902 2.00000
98 -3.7405 2.00000
99 -3.6968 2.00000
100 -3.6724 2.00000
101 -3.6477 2.00000
102 -3.5753 2.00000
103 -3.5470 2.00000
104 -3.5091 2.00000
105 -3.4604 2.00000
106 -3.4116 2.00000
107 -3.4026 2.00000
108 -3.3614 2.00000
109 -3.3416 2.00000
110 -3.2809 2.00000
111 -3.2224 2.00000
112 -3.0806 2.00000
113 -2.9941 2.00000
114 -2.9099 2.00000
115 -2.8786 2.00000
116 -2.8736 2.00000
117 -2.7816 2.00000
118 -2.7622 2.00000
119 -2.6824 2.00000
120 -2.6742 2.00000
121 -2.6580 2.00000
122 -2.6203 2.00000
123 -2.5759 2.00000
124 -2.5312 2.00000
125 -2.4534 2.00000
126 -2.3130 2.00000
127 -2.2549 2.00000
128 -2.1435 2.00000
129 -1.9345 2.00000
130 -1.7882 2.00000
131 -1.7265 2.00000
132 -1.6663 2.00000
133 -1.6248 2.00000
134 -1.5116 2.00000
135 -1.4410 2.00000
136 -1.3174 2.00000
137 -1.2860 2.00000
138 -1.2094 2.00000
139 -1.1219 2.00000
140 -1.0768 2.00000
141 -1.0384 2.00000
142 -0.9780 2.00000
143 -0.9135 2.00000
144 -0.8179 2.00000
145 -0.7156 2.00000
146 -0.6564 2.00000
147 -0.5439 2.00000
148 -0.3359 2.00000
149 -0.3085 2.00000
150 -0.0793 2.00000
151 0.2825 2.00467
152 0.5039 2.07091
153 0.9038 0.03580
154 0.9891 -0.07067
155 1.1300 -0.02169
156 1.4753 -0.00000
157 1.7061 -0.00000
158 1.7545 -0.00000
159 1.8221 -0.00000
160 1.9345 -0.00000
161 1.9718 -0.00000
162 2.0519 -0.00000
163 2.1418 -0.00000
164 2.1806 -0.00000
165 2.2976 -0.00000
166 2.3813 -0.00000
167 2.4979 -0.00000
168 2.6123 -0.00000
169 2.6600 -0.00000
170 2.7565 -0.00000
171 2.7943 -0.00000
172 2.9008 -0.00000
173 3.0132 -0.00000
174 3.1725 -0.00000
175 3.2194 -0.00000
176 3.2877 -0.00000
177 3.4095 -0.00000
178 3.4713 -0.00000
179 3.5415 -0.00000
180 3.6515 -0.00000
181 3.6900 -0.00000
182 3.7360 -0.00000
183 3.7631 -0.00000
184 3.7715 -0.00000
185 3.8730 -0.00000
186 3.9690 -0.00000
187 4.0090 -0.00000
188 4.0774 -0.00000
189 4.1159 -0.00000
190 4.1330 -0.00000
191 4.2018 -0.00000
192 4.2459 -0.00000
193 4.3581 -0.00000
194 4.4088 -0.00000
195 4.4477 -0.00000
196 4.5454 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9965 2.00000
2 -20.9649 2.00000
3 -20.8744 2.00000
4 -20.8695 2.00000
5 -20.7743 2.00000
6 -20.5677 2.00000
7 -20.4702 2.00000
8 -20.3542 2.00000
9 -20.2940 2.00000
10 -20.2164 2.00000
11 -20.0218 2.00000
12 -19.9345 2.00000
13 -19.9329 2.00000
14 -19.8314 2.00000
15 -19.6260 2.00000
16 -16.3279 2.00000
17 -16.2014 2.00000
18 -15.7013 2.00000
19 -15.5597 2.00000
20 -13.0361 2.00000
21 -12.0201 2.00000
22 -10.6811 2.00000
23 -10.6545 2.00000
24 -10.5347 2.00000
25 -10.2889 2.00000
26 -10.2283 2.00000
27 -10.0733 2.00000
28 -9.9433 2.00000
29 -9.7749 2.00000
30 -9.6894 2.00000
31 -9.5299 2.00000
32 -9.4543 2.00000
33 -9.3536 2.00000
34 -9.2525 2.00000
35 -9.2327 2.00000
36 -9.1903 2.00000
37 -9.0466 2.00000
38 -8.9459 2.00000
39 -8.9094 2.00000
40 -8.7890 2.00000
41 -8.5986 2.00000
42 -8.5524 2.00000
43 -8.4302 2.00000
44 -8.3102 2.00000
45 -8.1111 2.00000
46 -8.0301 2.00000
47 -7.8834 2.00000
48 -7.6268 2.00000
49 -7.4768 2.00000
50 -7.4663 2.00000
51 -7.3913 2.00000
52 -7.2757 2.00000
53 -7.0757 2.00000
54 -7.0437 2.00000
55 -6.7791 2.00000
56 -6.7031 2.00000
57 -6.5416 2.00000
58 -6.3876 2.00000
59 -6.3418 2.00000
60 -6.1086 2.00000
61 -6.0866 2.00000
62 -5.9972 2.00000
63 -5.9635 2.00000
64 -5.8253 2.00000
65 -5.7360 2.00000
66 -5.5849 2.00000
67 -5.5581 2.00000
68 -5.5191 2.00000
69 -5.4350 2.00000
70 -5.3958 2.00000
71 -5.3289 2.00000
72 -5.2770 2.00000
73 -5.1055 2.00000
74 -5.0380 2.00000
75 -4.8957 2.00000
76 -4.8526 2.00000
77 -4.8018 2.00000
78 -4.7447 2.00000
79 -4.7266 2.00000
80 -4.6668 2.00000
81 -4.6259 2.00000
82 -4.5684 2.00000
83 -4.4647 2.00000
84 -4.4496 2.00000
85 -4.4360 2.00000
86 -4.4159 2.00000
87 -4.4033 2.00000
88 -4.3389 2.00000
89 -4.3036 2.00000
90 -4.2935 2.00000
91 -4.2229 2.00000
92 -4.1716 2.00000
93 -4.1126 2.00000
94 -4.0696 2.00000
95 -4.0312 2.00000
96 -3.9992 2.00000
97 -3.9106 2.00000
98 -3.8810 2.00000
99 -3.8428 2.00000
100 -3.7474 2.00000
101 -3.7348 2.00000
102 -3.6960 2.00000
103 -3.6687 2.00000
104 -3.6005 2.00000
105 -3.5068 2.00000
106 -3.4917 2.00000
107 -3.4220 2.00000
108 -3.3790 2.00000
109 -3.3167 2.00000
110 -3.3059 2.00000
111 -3.2143 2.00000
112 -3.1252 2.00000
113 -3.0558 2.00000
114 -3.0102 2.00000
115 -2.9783 2.00000
116 -2.8729 2.00000
117 -2.8512 2.00000
118 -2.8261 2.00000
119 -2.7904 2.00000
120 -2.6260 2.00000
121 -2.5758 2.00000
122 -2.5653 2.00000
123 -2.5179 2.00000
124 -2.4580 2.00000
125 -2.4273 2.00000
126 -2.4047 2.00000
127 -2.3609 2.00000
128 -2.3186 2.00000
129 -2.2552 2.00000
130 -2.1396 2.00000
131 -2.1197 2.00000
132 -2.0260 2.00000
133 -1.9415 2.00000
134 -1.8602 2.00000
135 -1.7630 2.00000
136 -1.7044 2.00000
137 -1.5907 2.00000
138 -1.5443 2.00000
139 -1.3608 2.00000
140 -1.2918 2.00000
141 -1.2860 2.00000
142 -1.1349 2.00000
143 -1.0442 2.00000
144 -0.9873 2.00000
145 -0.9408 2.00000
146 -0.8688 2.00000
147 -0.8062 2.00000
148 -0.7211 2.00000
149 -0.6285 2.00000
150 -0.4395 2.00000
151 -0.2499 2.00000
152 0.0455 2.00001
153 0.5370 2.06103
154 1.0107 -0.06914
155 1.3546 -0.00016
156 1.5424 -0.00000
157 1.6090 -0.00000
158 1.7225 -0.00000
159 2.0712 -0.00000
160 2.1623 -0.00000
161 2.3280 -0.00000
162 2.5387 -0.00000
163 2.6759 -0.00000
164 2.7268 -0.00000
165 2.8561 -0.00000
166 2.9714 -0.00000
167 3.0813 -0.00000
168 3.1097 -0.00000
169 3.2058 -0.00000
170 3.3058 -0.00000
171 3.3343 -0.00000
172 3.3660 -0.00000
173 3.4380 -0.00000
174 3.5070 -0.00000
175 3.6389 -0.00000
176 3.6557 -0.00000
177 3.6837 -0.00000
178 3.7396 -0.00000
179 3.8656 -0.00000
180 3.8858 -0.00000
181 3.9609 -0.00000
182 4.0945 -0.00000
183 4.1286 -0.00000
184 4.1886 -0.00000
185 4.2210 -0.00000
186 4.3427 -0.00000
187 4.3826 -0.00000
188 4.4432 -0.00000
189 4.5028 -0.00000
190 4.5232 -0.00000
191 4.5381 -0.00000
192 4.5931 -0.00000
193 4.6477 -0.00000
194 4.7209 -0.00000
195 4.7491 -0.00000
196 4.8087 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9969 2.00000
2 -20.9655 2.00000
3 -20.8926 2.00000
4 -20.8738 2.00000
5 -20.7501 2.00000
6 -20.5698 2.00000
7 -20.4737 2.00000
8 -20.3574 2.00000
9 -20.2883 2.00000
10 -20.2029 2.00000
11 -20.0228 2.00000
12 -19.9343 2.00000
13 -19.9337 2.00000
14 -19.8436 2.00000
15 -19.6242 2.00000
16 -16.3458 2.00000
17 -16.1932 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25602.53156-31074.90021 26231.80359 72.35269 231.63819 -65.56417
Hartree 29599.45254-26263.57909 29599.31328 44.73614 61.99345 -50.10427
E(xc) -1156.87463 -1154.83834 -1153.90065 0.10747 0.69493 0.09272
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Kinetic 3989.47591 3853.21004 3861.09502 -10.67417 -44.83278 -4.17657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8042927 -11.7004307 3.2801890 -0.6785632 -0.9478242 0.6214921
in kB 9.7537621 -8.9128872 2.4987076 -0.5169004 -0.7220119 0.4734261
external PRESSURE = 1.1131941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.657E+02 -.387E+03 0.724E+01 -.941E+02 0.409E+03 -.157E+02 0.284E+02 -.225E+02 0.851E+01 0.363E-03 0.491E-03 0.183E-02
0.641E+02 -.471E+03 -.123E+02 -.895E+02 0.494E+03 0.230E+02 0.255E+02 -.226E+02 -.108E+02 -.121E-02 -.101E-02 0.783E-03
-.886E+00 -.513E+03 0.171E+02 0.211E+02 0.539E+03 -.327E+02 -.203E+02 -.267E+02 0.156E+02 0.360E-03 0.443E-02 -.883E-03
-.457E+02 -.404E+03 0.353E+02 0.548E+02 0.393E+03 -.648E+02 -.918E+01 0.110E+02 0.295E+02 0.110E-02 -.860E-03 0.360E-02
0.200E+02 -.446E+03 0.218E+02 -.464E+02 0.468E+03 -.250E+02 0.264E+02 -.218E+02 0.319E+01 -.801E-03 0.386E-02 0.316E-02
-.394E+01 0.259E+02 0.422E+02 0.603E+01 -.441E+02 -.624E+02 -.209E+01 0.183E+02 0.202E+02 -.144E-02 0.224E-02 0.649E-02
-.177E+02 0.568E+03 -.176E+02 0.255E+02 -.558E+03 0.502E+02 -.788E+01 -.104E+02 -.327E+02 -.382E-02 -.101E-01 0.389E-02
0.665E+02 0.625E+03 0.195E+02 -.850E+02 -.652E+03 -.454E+01 0.185E+02 0.264E+02 -.150E+02 -.615E-02 -.575E-02 -.163E-01
-.331E+02 0.611E+03 -.503E+02 0.611E+02 -.632E+03 0.547E+02 -.279E+02 0.208E+02 -.435E+01 0.817E-02 0.733E-02 -.199E-02
-.319E+02 0.549E+03 -.210E+02 0.648E+02 -.561E+03 0.258E+02 -.330E+02 0.121E+02 -.478E+01 -.137E-02 -.491E-02 -.429E-02
-.670E+02 0.628E+03 0.284E+02 0.896E+02 -.653E+03 -.144E+02 -.227E+02 0.251E+02 -.140E+02 -.141E-01 0.845E-02 -.195E-01
0.312E+01 0.566E+03 -.810E+01 -.729E+01 -.552E+03 0.395E+02 0.421E+01 -.132E+02 -.314E+02 0.281E-02 0.299E-02 -.131E-01
0.154E+01 0.619E+03 -.886E+02 -.174E+01 -.647E+03 0.112E+03 0.152E+00 0.275E+02 -.236E+02 -.162E-01 -.344E-03 -.284E-02
0.379E+02 -.420E+03 0.292E+02 -.368E+02 0.419E+03 -.284E+02 -.104E+01 0.102E+01 -.878E+00 0.971E-03 0.714E-04 -.114E-02
-.328E+00 -.257E+03 0.133E+02 0.461E+00 0.257E+03 -.133E+02 -.132E+00 0.838E-01 0.725E-01 -.437E-03 0.647E-03 0.653E-03
0.525E+02 -.644E+02 0.112E+02 -.579E+02 0.646E+02 -.120E+02 0.542E+01 -.238E+00 0.781E+00 -.125E-03 0.134E-03 0.135E-03
0.459E+02 -.914E+02 0.397E+02 -.502E+02 0.900E+02 -.428E+02 0.421E+01 0.140E+01 0.310E+01 0.476E-03 0.606E-04 0.308E-03
-.209E+02 -.857E+02 0.112E+02 0.231E+02 0.906E+02 -.122E+02 -.218E+01 -.496E+01 0.947E+00 -.396E-04 0.258E-03 0.263E-04
0.890E+01 -.152E+03 0.317E+01 -.879E+01 0.158E+03 -.309E+01 -.112E+00 -.544E+01 -.783E-01 0.519E-04 -.493E-03 0.525E-04
-.221E+02 -.473E+02 0.394E+02 0.243E+02 0.436E+02 -.429E+02 -.221E+01 0.366E+01 0.349E+01 0.188E-04 -.320E-05 0.231E-04
-.110E+02 -.592E+02 -.485E+02 0.122E+02 0.577E+02 0.537E+02 -.112E+01 0.151E+01 -.516E+01 -.597E-04 -.132E-04 0.342E-03
-.303E+02 -.588E+02 -.464E+02 0.354E+02 0.594E+02 0.523E+02 -.512E+01 -.542E+00 -.591E+01 -.241E-04 0.107E-03 0.539E-04
-.302E+02 -.865E+02 0.505E+02 0.347E+02 0.875E+02 -.566E+02 -.452E+01 -.980E+00 0.616E+01 0.113E-03 -.587E-04 -.989E-04
0.312E+02 -.885E+02 -.551E+02 -.351E+02 0.890E+02 0.619E+02 0.393E+01 -.489E+00 -.682E+01 0.216E-03 0.231E-03 -.398E-03
0.248E+01 -.152E+03 -.255E+02 -.418E+01 0.159E+03 0.288E+02 0.170E+01 -.696E+01 -.337E+01 0.334E-05 -.120E-04 0.346E-03
-.498E+02 -.753E+02 -.282E+02 0.558E+02 0.757E+02 0.327E+02 -.599E+01 -.431E+00 -.444E+01 -.617E-03 -.161E-05 -.353E-03
0.252E+01 -.157E+01 -.707E+02 -.280E+01 0.186E+01 0.776E+02 0.274E+00 -.304E+00 -.681E+01 -.407E-04 -.273E-03 -.170E-02
0.170E+02 0.173E+03 0.425E+02 -.188E+02 -.180E+03 -.466E+02 0.191E+01 0.683E+01 0.413E+01 0.143E-03 0.583E-03 0.363E-03
-.208E+02 0.987E+02 0.595E+02 0.249E+02 -.989E+02 -.659E+02 -.406E+01 0.247E+00 0.657E+01 -.879E-04 -.361E-03 -.783E-03
0.574E+02 0.114E+03 0.202E+02 -.643E+02 -.115E+03 -.238E+02 0.703E+01 0.152E+01 0.352E+01 0.453E-03 0.398E-03 -.334E-03
0.538E+02 0.109E+03 -.352E+02 -.601E+02 -.110E+03 0.396E+02 0.637E+01 0.183E+01 -.437E+01 -.545E-03 -.432E-04 0.203E-03
0.308E+02 0.104E+03 0.554E+02 -.355E+02 -.104E+03 -.614E+02 0.482E+01 0.523E+00 0.610E+01 0.103E-02 0.522E-03 0.111E-02
-.102E+02 0.175E+03 0.382E+02 0.111E+02 -.182E+03 -.419E+02 -.100E+01 0.723E+01 0.374E+01 0.423E-05 0.716E-03 -.611E-04
-.436E+01 0.981E+02 0.585E+02 0.586E+01 -.982E+02 -.659E+02 -.145E+01 0.155E+00 0.757E+01 -.345E-03 0.275E-03 -.840E-03
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.216E+01 -.635E+00 -.184E+01 -.421E-02 0.139E-03 -.348E-02
-.109E+01 -.758E+03 0.171E+03 0.709E+00 0.759E+03 -.174E+03 0.380E+00 -.126E+01 0.267E+01 -.176E-02 -.105E-02 0.544E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.234E+01 -.120E+01 -.117E+01 0.397E-02 -.163E-02 -.143E-02
-.128E+03 -.729E+03 -.416E+02 0.131E+03 0.730E+03 0.429E+02 -.240E+01 -.108E+01 -.134E+01 0.265E-02 0.257E-02 0.252E-02
-----------------------------------------------------------------------------------------------
0.111E+02 -.482E+02 0.460E+02 0.284E-13 -.227E-12 0.149E-12 -.110E+02 0.483E+02 -.459E+02 -.390E-01 -.260E-01 -.422E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11564 11.78562 0.68946 0.005903 -0.023452 -0.012694
0.02302 13.68942 4.78227 -0.035719 0.000767 -0.015535
1.91438 11.76959 2.16995 -0.010957 0.018312 0.006846
1.91080 13.78300 3.41916 0.019196 0.019576 0.012303
0.00000 6.00516 4.68704 -0.192625 -0.252677 1.018926
1.91578 6.00516 3.44091 -0.078197 -0.394840 -0.872116
0.00000 7.85188 0.68394 0.083060 -0.480475 -0.742360
1.91578 7.85188 2.02538 -0.291911 0.530686 -0.027539
0.00000 9.78944 4.73287 0.170274 -0.296974 0.049990
1.91578 9.78944 3.39507 0.160197 -0.287927 0.018153
0.03756 11.71833 6.05377 0.003804 0.026191 -0.015410
0.02786 13.84711 10.20321 -0.030985 -0.001578 0.009615
1.92546 11.78626 7.48457 0.003319 0.021667 -0.016304
1.88193 13.79777 8.81213 0.019505 0.083425 -0.045261
1.91578 6.00516 8.85954 -0.824201 0.453682 -0.112068
0.00000 7.85188 6.10257 -0.063321 0.327161 -0.235882
1.91578 7.85188 7.44401 0.293688 0.274647 -0.133571
0.00000 9.78944 10.15150 0.436576 -0.288455 0.724191
1.91578 9.78944 8.81370 -0.025789 0.021913 -0.337053
3.73735 11.71746 0.73089 0.004687 -0.001398 0.007019
3.88096 13.76755 4.67979 -0.011997 -0.005321 0.004110
5.78664 11.72444 2.05587 -0.006472 -0.019402 0.019303
5.81284 13.66013 3.36739 0.011539 -0.034632 0.036732
3.83155 6.00516 4.68704 -0.039827 0.679112 1.113269
5.74733 6.00516 3.44091 0.140336 -0.340038 -0.783220
3.83155 7.85188 0.68394 -0.104573 0.353499 -0.152667
5.74733 7.85188 2.02538 0.206119 0.438300 -0.109298
3.83155 9.78944 4.73287 -0.151299 -0.554815 0.241956
5.74733 9.78944 3.39507 -0.183035 -0.021625 -0.040847
3.78134 11.78005 6.00895 0.003122 0.005397 -0.017919
3.72386 13.74850 10.25479 0.016824 -0.049645 -0.037611
5.71887 11.67275 7.26482 0.005215 0.000495 0.009127
5.71357 13.30185 9.03849 -0.002145 -0.008701 0.000951
3.83155 6.00516 10.10567 0.037408 -0.446184 1.092336
5.74733 6.00516 8.85954 0.892645 0.420704 -0.428679
5.74733 7.85188 7.44401 -0.195302 -0.129975 -0.013029
3.83155 9.78944 10.15150 -0.364189 -0.255340 0.384360
5.74733 9.78944 8.81370 -0.059466 0.349974 -0.707385
2.08891 16.85289 7.93899 -0.019726 -0.020571 -0.094313
3.95616 16.84250 5.42457 -0.049818 0.160935 0.047438
1.85640 15.22006 7.85017 -0.008228 -0.089811 0.045282
4.02126 15.22495 5.53504 -0.006849 -0.145851 -0.015422
7.51532 15.00297 5.80562 0.018146 -0.007373 0.010579
1.72818 15.15621 2.50458 0.012162 -0.009177 -0.003790
0.08518 15.29051 0.17423 -0.013104 -0.023080 0.000656
5.83416 15.00974 2.28527 -0.005919 0.021652 0.012013
3.69750 15.02255 0.51265 0.016447 0.014229 0.026777
5.78710 11.75579 9.81781 -0.006179 0.090483 -0.042410
-0.12524 4.61914 5.72622 -0.017384 -0.024358 -0.071812
2.00762 4.57175 2.57010 -0.015683 -0.024802 -0.030639
1.72403 4.52985 8.08390 0.063035 -0.061574 -0.000854
3.91241 4.95428 5.96097 -0.023861 0.001071 -0.008983
5.69507 4.52256 2.64071 -0.054368 0.093443 -0.091239
3.83386 4.64696 0.35149 0.040305 -0.097704 -0.025674
6.16520 4.52214 8.22590 -0.061875 -0.010040 -0.022297
2.40127 17.48482 6.21459 0.049940 -0.021277 -0.011520
3.95641 21.29267 5.08026 0.000627 -0.016204 -0.007749
2.87060 21.33776 4.92660 0.004113 0.002785 0.007315
1.54445 17.18468 5.58505 -0.006021 0.000714 0.013553
4.39081 22.28184 4.89221 -0.000387 0.016979 0.003403
2.43280 18.58570 6.23742 -0.001100 -0.003268 0.003861
4.39474 20.56463 4.38653 -0.005228 0.005639 0.003388
4.17501 20.98967 6.11209 -0.005230 0.007376 -0.003191
0.50898 15.04850 6.53668 0.001053 0.015754 0.000309
2.32647 15.25556 1.72179 -0.007898 0.007666 0.006369
7.24492 15.32518 1.01977 0.008321 0.011955 -0.014529
5.61853 15.86275 2.72564 0.002178 0.017102 -0.009337
4.50329 15.05534 1.09591 -0.018462 0.003242 -0.013638
5.74845 11.81050 10.81369 -0.002032 -0.021484 0.090555
7.30985 3.81885 5.21747 0.051052 -0.095016 0.009349
2.53635 4.57005 1.73467 -0.019891 0.023287 0.124749
0.85396 4.36861 7.65685 0.101600 0.054397 -0.065575
3.10442 4.74686 6.48432 0.028198 -0.013465 0.021779
5.07468 4.48223 1.87400 0.086962 0.013240 0.036516
3.95325 3.79716 10.72498 -0.049959 -0.058799 0.025534
6.35374 4.52790 7.25342 0.054260 0.024942 0.110431
3.64925 17.30705 9.17626 0.028023 0.012868 0.024569
4.02755 17.44618 3.42854 -0.003564 -0.012403 0.000824
0.42875 17.76358 8.71339 -0.020357 0.014474 0.015146
5.60902 17.69847 6.25930 0.015291 0.009968 -0.000158
-----------------------------------------------------------------------------------
total drift: 0.028459 0.067566 0.007680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2148687916 eV
energy without entropy= -426.2573984453 energy(sigma->0) = -426.22904534
d Force = 0.6903182E-02[ 0.499E-02, 0.882E-02] d Energy = 0.7047037E-02-0.144E-03
d Force =-0.1963253E+01[-0.196E+01,-0.197E+01] d Ewald =-0.1963292E+01 0.390E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007047 1 .order -0.006903 -0.008816 -0.004990
(g-gl).g = 0.283E-01 g.g = 0.265E-01 gl.gl = 0.350E-01
g(Force) = 0.265E-01 g(Stress)= 0.000E+00 ortho =-0.121E-03
gamma = 0.80916
trial = 0.33352
opt step = 0.63750 (harmonic = 0.76859) maximal distance =0.01570272
next E = -426.217252 (d E = -0.00943)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3255134E-03 (-0.9612887E-01)
number of electron 305.0000042 magnetization
augmentation part -2.5726532 magnetization
free energy = -0.426215188219E+03 energy without entropy= -0.426257364117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2880244E-02 (-0.3175274E-02)
number of electron 305.0000042 magnetization
augmentation part -2.5733633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
0.8749
free energy = -0.426218068463E+03 energy without entropy= -0.426260349789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1066803E-03 (-0.6158158E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5742810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.2677 1.2677
free energy = -0.426217961783E+03 energy without entropy= -0.426260217909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6946968E-05 (-0.4377660E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5730457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
1.7717 0.9627 0.9627
free energy = -0.426217954836E+03 energy without entropy= -0.426260199508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 5) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.7498831E-05 (-0.1069328E-04)
number of electron 305.0000042 magnetization
augmentation part -2.5732517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
2.3579 0.8786 1.0132 1.0132
free energy = -0.426217962335E+03 energy without entropy= -0.426260189518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 6) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5916190E-05 (-0.5202387E-05)
number of electron 305.0000042 magnetization
augmentation part -2.5732517 magnetization
free energy = -0.426217968251E+03 energy without entropy= -0.426260203702E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6761 2 -88.8476 3 -88.4504 4 -88.7735 5 -89.1989
6 -89.0857 7 -88.4092 8 -88.5798 9 -88.6541 10 -88.5438
11 -88.5556 12 -88.8431 13 -88.7999 14 -89.2277 15 -89.4125
16 -88.7201 17 -88.7291 18 -88.5856 19 -88.6943 20 -88.7028
21 -89.1541 22 -88.7216 23 -89.1312 24 -89.7568 25 -89.0922
26 -88.6554 27 -88.6239 28 -88.6387 29 -88.6678 30 -88.6200
31 -89.0461 32 -88.5874 33 -88.8522 34 -89.3095 35 -89.3685
36 -88.6339 37 -88.6459 38 -88.7133 39 -90.4715 40 -90.4633
41 -76.4663 42 -76.2675 43 -75.6695 44 -75.4147 45 -75.5007
46 -76.5877 47 -75.9268 48 -76.4316 49 -76.5879 50 -75.7296
51 -76.4277 52 -76.5467 53 -75.8086 54 -76.7488 55 -76.1696
56 -54.0271 57 -53.0910 58 -36.6464 59 -37.8317 60 -36.6320
61 -37.8611 62 -36.5873 63 -36.6279 64 -39.6245 65 -39.0375
66 -39.2962 67 -40.4037 68 -39.5370 69 -40.3485 70 -40.6820
71 -39.5481 72 -40.1861 73 -40.2319 74 -39.6410 75 -40.8529
76 -39.8751 77 -95.9755 78 -96.1943 79 -95.8839 80 -95.8889
E-fermi : 0.7468 XC(G=0): -5.7022 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9927 2.00000
2 -20.9843 2.00000
3 -20.8858 2.00000
4 -20.8661 2.00000
5 -20.7491 2.00000
6 -20.5719 2.00000
7 -20.4723 2.00000
8 -20.3610 2.00000
9 -20.2963 2.00000
10 -20.1830 2.00000
11 -20.0352 2.00000
12 -19.9480 2.00000
13 -19.9290 2.00000
14 -19.8282 2.00000
15 -19.6091 2.00000
16 -16.3446 2.00000
17 -16.1942 2.00000
18 -15.6556 2.00000
19 -15.5927 2.00000
20 -13.0397 2.00000
21 -12.0179 2.00000
22 -11.1045 2.00000
23 -10.6769 2.00000
24 -10.6207 2.00000
25 -10.3541 2.00000
26 -10.1170 2.00000
27 -9.9828 2.00000
28 -9.8103 2.00000
29 -9.7495 2.00000
30 -9.4843 2.00000
31 -9.4378 2.00000
32 -9.3264 2.00000
33 -9.2644 2.00000
34 -9.1495 2.00000
35 -9.1137 2.00000
36 -9.0674 2.00000
37 -9.0031 2.00000
38 -8.9628 2.00000
39 -8.8456 2.00000
40 -8.6205 2.00000
41 -8.5111 2.00000
42 -8.4457 2.00000
43 -8.3910 2.00000
44 -8.3511 2.00000
45 -8.2059 2.00000
46 -8.0768 2.00000
47 -7.7481 2.00000
48 -7.7045 2.00000
49 -7.6642 2.00000
50 -7.4792 2.00000
51 -7.3426 2.00000
52 -7.2864 2.00000
53 -7.2078 2.00000
54 -7.0231 2.00000
55 -6.7645 2.00000
56 -6.6501 2.00000
57 -6.5810 2.00000
58 -6.5514 2.00000
59 -6.5105 2.00000
60 -6.4416 2.00000
61 -6.2656 2.00000
62 -6.1884 2.00000
63 -6.0410 2.00000
64 -5.9654 2.00000
65 -5.9112 2.00000
66 -5.8406 2.00000
67 -5.7931 2.00000
68 -5.6731 2.00000
69 -5.6200 2.00000
70 -5.5619 2.00000
71 -5.4754 2.00000
72 -5.3198 2.00000
73 -5.2489 2.00000
74 -5.1963 2.00000
75 -5.1441 2.00000
76 -5.0580 2.00000
77 -4.9455 2.00000
78 -4.8468 2.00000
79 -4.7787 2.00000
80 -4.7464 2.00000
81 -4.6447 2.00000
82 -4.5844 2.00000
83 -4.5103 2.00000
84 -4.4810 2.00000
85 -4.4437 2.00000
86 -4.4148 2.00000
87 -4.3938 2.00000
88 -4.3548 2.00000
89 -4.3397 2.00000
90 -4.2829 2.00000
91 -4.2387 2.00000
92 -4.1625 2.00000
93 -4.0960 2.00000
94 -4.0267 2.00000
95 -3.9806 2.00000
96 -3.9754 2.00000
97 -3.8888 2.00000
98 -3.7365 2.00000
99 -3.6933 2.00000
100 -3.6720 2.00000
101 -3.6472 2.00000
102 -3.5749 2.00000
103 -3.5462 2.00000
104 -3.5070 2.00000
105 -3.4597 2.00000
106 -3.4110 2.00000
107 -3.4006 2.00000
108 -3.3622 2.00000
109 -3.3408 2.00000
110 -3.2799 2.00000
111 -3.2243 2.00000
112 -3.0798 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25603.69771-31077.66726 26235.18029 72.70757 230.79956 -65.61748
Hartree 29600.57656-26265.40961 29601.69684 44.84471 61.80645 -50.07077
E(xc) -1156.89683 -1154.84374 -1153.90888 0.10950 0.69364 0.10107
Local -59383.53133 53283.80700-59885.94213 -107.79825 -250.95932 121.65990
n-local 1434.69771 1430.03010 1426.89017 0.43649 3.69682 -2.32838
augment -204.63715 -210.38993 -210.90982 -0.27365 -2.36166 0.96375
Kinetic 3989.69217 3853.26648 3860.98832 -10.73584 -44.66196 -4.24327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9593189 -11.8464728 3.3552760 -0.7094640 -0.9864640 0.4648195
in kB 9.8718544 -9.0241358 2.5559056 -0.5404393 -0.7514461 0.3540796
external PRESSURE = 1.1345414 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.369E+02 0.132E+02 -.229E+02 0.378E+02 -.132E+02 0.233E+02 -.784E+00 0.332E-01 -.318E+00 -.118E-02 -.168E-02 -.126E-02
-.252E+01 -.575E+02 0.369E+02 0.337E+01 0.566E+02 -.382E+02 -.907E+00 0.874E+00 0.129E+01 0.291E-03 0.558E-03 0.101E-02
0.138E+01 0.172E+02 -.143E+02 -.159E+01 -.174E+02 0.138E+02 0.191E+00 0.239E+00 0.510E+00 0.166E-03 -.407E-03 -.613E-04
-.291E+00 -.579E+02 -.402E+02 0.505E-01 0.582E+02 0.417E+02 0.272E+00 -.242E+00 -.157E+01 0.173E-03 0.105E-03 0.125E-02
-.108E+02 0.212E+03 0.407E+02 0.104E+02 -.210E+03 -.432E+02 0.247E+00 -.294E+01 0.354E+01 0.116E-03 -.950E-03 -.299E-03
0.127E+02 0.208E+03 -.244E+02 -.129E+02 -.207E+03 0.245E+02 0.507E-01 -.128E+01 -.929E+00 0.121E-02 -.118E-03 -.376E-03
-.302E+01 0.225E+03 0.209E+02 0.317E+01 -.224E+03 -.208E+02 -.620E-01 -.114E+01 -.902E+00 -.876E-04 -.170E-02 -.384E-03
0.885E+01 0.177E+03 0.812E+01 -.952E+01 -.177E+03 -.784E+01 0.378E+00 0.594E+00 -.312E+00 0.268E-03 -.192E-02 -.580E-03
-.120E+01 0.101E+03 -.559E+01 0.153E+01 -.101E+03 0.501E+01 -.163E+00 -.443E+00 0.629E+00 0.439E-05 -.102E-02 -.273E-04
-.247E+01 0.104E+03 -.757E+01 0.307E+01 -.104E+03 0.816E+01 -.439E+00 -.377E+00 -.578E+00 -.556E-03 -.183E-02 -.415E-03
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-.103E+01 -.994E+02 0.413E+02 0.836E+00 0.988E+02 -.422E+02 0.171E+00 0.661E+00 0.103E+01 -.287E-03 0.127E-04 -.141E-02
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-.242E+02 0.165E+03 0.125E+02 0.238E+02 -.166E+03 -.128E+02 0.732E+00 0.137E+01 0.121E+00 0.142E-03 -.187E-02 0.870E-03
-.272E+02 0.137E+03 -.361E+01 0.269E+02 -.137E+03 0.310E+01 0.699E+00 0.404E-01 0.123E+01 -.675E-03 -.809E-03 0.134E-03
-.229E+01 0.110E+03 0.153E+02 0.194E+01 -.110E+03 -.141E+02 0.324E+00 0.709E+00 -.153E+01 -.238E-05 -.151E-02 0.448E-03
0.333E+02 0.229E+02 -.244E+02 -.344E+02 -.225E+02 0.242E+02 0.114E+01 -.432E+00 0.245E+00 0.109E-02 -.481E-03 -.127E-02
0.366E+01 -.394E+02 0.147E+02 -.446E+01 0.370E+02 -.192E+02 0.774E+00 0.240E+01 0.449E+01 -.158E-03 0.495E-03 0.960E-03
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0.543E+01 0.192E+03 0.322E+02 -.598E+01 -.194E+03 -.363E+02 0.509E+00 0.332E+01 0.522E+01 -.456E-04 -.269E-03 -.154E-02
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0.297E+01 0.178E+03 0.158E+01 -.305E+01 -.178E+03 -.175E+01 -.263E-01 0.481E+00 0.198E-01 0.122E-03 -.232E-02 -.285E-03
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0.110E+01 0.124E+03 -.261E+02 -.143E+01 -.123E+03 0.245E+02 0.176E+00 -.156E+01 0.194E+01 -.509E-04 -.150E-02 -.438E-03
0.284E+01 0.104E+03 -.110E+02 -.344E+01 -.105E+03 0.116E+02 0.411E+00 0.162E+00 -.671E+00 0.585E-03 -.153E-02 -.809E-03
0.575E+01 0.158E+02 0.359E+01 -.466E+01 -.163E+02 -.335E+01 -.108E+01 0.447E+00 -.249E+00 -.203E-03 0.144E-02 0.806E-03
0.722E+01 -.984E+02 0.586E+02 -.652E+01 0.963E+02 -.597E+02 -.699E+00 0.219E+01 0.121E+01 0.384E-03 -.633E-03 -.117E-02
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0.601E+01 -.212E+03 0.818E+02 -.537E+01 0.212E+03 -.803E+02 -.623E+00 0.383E+00 -.151E+01 -.558E-03 -.157E-02 0.460E-03
0.871E+00 0.224E+03 0.361E+02 -.835E+00 -.222E+03 -.388E+02 0.460E-02 -.280E+01 0.373E+01 -.616E-04 -.164E-02 0.710E-03
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0.255E+02 0.170E+03 0.156E+02 -.244E+02 -.170E+03 -.146E+02 -.138E+01 -.111E+00 -.981E+00 -.181E-03 -.159E-02 0.788E-03
0.265E+02 0.129E+03 0.140E+01 -.261E+02 -.129E+03 -.224E+01 -.777E+00 -.173E+00 0.123E+01 0.610E-03 -.999E-03 -.225E-03
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0.355E+01 -.410E+03 -.355E+02 -.276E+01 0.410E+03 0.304E+02 -.799E+00 -.872E-01 0.504E+01 -.380E-03 0.117E-02 0.344E-04
-.111E+02 -.402E+03 0.228E+02 0.635E+01 0.401E+03 -.195E+02 0.477E+01 0.139E+01 -.336E+01 -.131E-02 0.107E-02 0.990E-03
0.105E+02 -.299E+03 0.154E+01 -.133E+02 0.291E+03 -.173E+02 0.287E+01 0.754E+01 0.158E+02 -.676E-03 0.259E-03 0.491E-03
-.342E+02 -.288E+03 -.501E+02 0.379E+02 0.280E+03 0.670E+02 -.366E+01 0.815E+01 -.169E+02 -.354E-02 -.663E-03 -.227E-02
0.657E+02 -.387E+03 0.721E+01 -.941E+02 0.409E+03 -.157E+02 0.284E+02 -.225E+02 0.850E+01 0.206E-03 0.160E-02 0.204E-02
0.640E+02 -.471E+03 -.121E+02 -.894E+02 0.493E+03 0.228E+02 0.255E+02 -.226E+02 -.107E+02 -.971E-03 -.357E-03 0.106E-02
-.845E+00 -.513E+03 0.170E+02 0.211E+02 0.539E+03 -.327E+02 -.203E+02 -.266E+02 0.156E+02 0.376E-03 0.449E-02 -.142E-02
-.457E+02 -.404E+03 0.353E+02 0.549E+02 0.393E+03 -.648E+02 -.923E+01 0.110E+02 0.295E+02 0.852E-03 -.373E-03 0.340E-02
0.200E+02 -.446E+03 0.220E+02 -.464E+02 0.467E+03 -.253E+02 0.264E+02 -.217E+02 0.326E+01 -.769E-03 0.384E-02 0.223E-02
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-.175E+02 0.568E+03 -.174E+02 0.253E+02 -.558E+03 0.500E+02 -.777E+01 -.104E+02 -.327E+02 -.315E-02 -.836E-02 0.289E-02
0.668E+02 0.625E+03 0.193E+02 -.858E+02 -.652E+03 -.418E+01 0.188E+02 0.264E+02 -.150E+02 -.521E-02 -.477E-02 -.139E-01
-.326E+02 0.611E+03 -.505E+02 0.605E+02 -.632E+03 0.550E+02 -.278E+02 0.209E+02 -.452E+01 0.707E-02 0.698E-02 -.186E-02
-.319E+02 0.549E+03 -.206E+02 0.649E+02 -.561E+03 0.253E+02 -.330E+02 0.122E+02 -.473E+01 -.129E-02 -.371E-02 -.431E-02
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0.301E+01 0.566E+03 -.863E+01 -.694E+01 -.552E+03 0.401E+02 0.394E+01 -.132E+02 -.313E+02 0.232E-02 0.312E-02 -.111E-01
0.137E+01 0.620E+03 -.886E+02 -.177E+01 -.647E+03 0.112E+03 0.340E+00 0.277E+02 -.236E+02 -.139E-01 0.600E-03 -.251E-02
0.379E+02 -.420E+03 0.292E+02 -.368E+02 0.419E+03 -.283E+02 -.107E+01 0.102E+01 -.825E+00 0.710E-03 0.753E-03 -.763E-03
-.381E+00 -.257E+03 0.133E+02 0.518E+00 0.257E+03 -.134E+02 -.138E+00 0.912E-01 0.821E-01 -.427E-03 0.367E-03 0.903E-03
0.525E+02 -.644E+02 0.112E+02 -.579E+02 0.646E+02 -.120E+02 0.542E+01 -.239E+00 0.777E+00 -.926E-04 0.554E-04 0.214E-03
0.460E+02 -.915E+02 0.396E+02 -.502E+02 0.901E+02 -.427E+02 0.423E+01 0.140E+01 0.309E+01 0.418E-03 0.257E-03 0.412E-03
-.209E+02 -.856E+02 0.112E+02 0.231E+02 0.906E+02 -.122E+02 -.218E+01 -.495E+01 0.943E+00 -.551E-04 0.767E-04 0.872E-04
0.894E+01 -.152E+03 0.311E+01 -.883E+01 0.158E+03 -.302E+01 -.105E+00 -.544E+01 -.874E-01 0.131E-04 -.331E-03 0.102E-03
-.221E+02 -.472E+02 0.395E+02 0.243E+02 0.436E+02 -.429E+02 -.221E+01 0.366E+01 0.349E+01 0.677E-05 0.280E-04 0.157E-03
-.110E+02 -.592E+02 -.485E+02 0.121E+02 0.577E+02 0.537E+02 -.112E+01 0.151E+01 -.516E+01 -.662E-04 -.659E-04 0.305E-03
-.302E+02 -.589E+02 -.463E+02 0.353E+02 0.594E+02 0.522E+02 -.511E+01 -.547E+00 -.590E+01 -.365E-04 0.308E-03 0.602E-04
-.302E+02 -.866E+02 0.504E+02 0.346E+02 0.876E+02 -.565E+02 -.450E+01 -.984E+00 0.614E+01 0.930E-04 0.452E-04 -.520E-04
0.312E+02 -.885E+02 -.551E+02 -.351E+02 0.890E+02 0.618E+02 0.392E+01 -.489E+00 -.681E+01 0.227E-03 0.299E-03 -.461E-03
0.248E+01 -.152E+03 -.253E+02 -.418E+01 0.159E+03 0.287E+02 0.170E+01 -.696E+01 -.336E+01 -.107E-04 0.115E-03 0.376E-03
-.499E+02 -.753E+02 -.282E+02 0.558E+02 0.757E+02 0.326E+02 -.599E+01 -.429E+00 -.444E+01 -.636E-03 0.823E-04 -.403E-03
0.248E+01 -.127E+01 -.706E+02 -.275E+01 0.154E+01 0.775E+02 0.270E+00 -.275E+00 -.680E+01 -.309E-04 -.281E-03 -.166E-02
0.169E+02 0.173E+03 0.427E+02 -.187E+02 -.180E+03 -.468E+02 0.190E+01 0.681E+01 0.415E+01 0.164E-03 0.611E-03 0.274E-03
-.215E+02 0.986E+02 0.597E+02 0.257E+02 -.988E+02 -.664E+02 -.415E+01 0.235E+00 0.664E+01 -.463E-04 -.278E-03 -.653E-03
0.571E+02 0.113E+03 0.206E+02 -.640E+02 -.115E+03 -.242E+02 0.699E+01 0.150E+01 0.357E+01 0.406E-03 0.434E-03 -.346E-03
0.538E+02 0.108E+03 -.352E+02 -.602E+02 -.110E+03 0.397E+02 0.639E+01 0.182E+01 -.439E+01 -.499E-03 0.463E-04 0.972E-04
0.303E+02 0.103E+03 0.558E+02 -.351E+02 -.104E+03 -.620E+02 0.480E+01 0.496E+00 0.617E+01 0.858E-03 0.490E-03 0.103E-02
-.950E+01 0.175E+03 0.379E+02 0.104E+02 -.183E+03 -.417E+02 -.942E+00 0.732E+01 0.373E+01 -.330E-05 0.568E-03 -.342E-04
-.465E+01 0.978E+02 0.586E+02 0.620E+01 -.980E+02 -.662E+02 -.147E+01 0.135E+00 0.761E+01 -.254E-03 0.352E-03 -.827E-03
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.215E+01 -.632E+00 -.183E+01 -.363E-02 0.124E-02 -.396E-02
-.112E+01 -.758E+03 0.171E+03 0.736E+00 0.759E+03 -.174E+03 0.386E+00 -.126E+01 0.267E+01 -.151E-02 0.156E-03 0.557E-02
0.122E+03 -.767E+03 -.114E+03 -.125E+03 0.768E+03 0.115E+03 0.233E+01 -.119E+01 -.117E+01 0.334E-02 -.231E-03 -.211E-02
-.128E+03 -.729E+03 -.416E+02 0.130E+03 0.730E+03 0.429E+02 -.242E+01 -.110E+01 -.134E+01 0.251E-02 0.325E-02 0.263E-02
-----------------------------------------------------------------------------------------------
0.104E+02 -.488E+02 0.458E+02 -.142E-12 -.193E-11 -.107E-12 -.104E+02 0.488E+02 -.457E+02 -.338E-01 -.574E-02 -.365E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11498 11.78323 0.68904 0.016556 -0.000087 -0.010068
0.02364 13.68939 4.78111 -0.060886 0.008549 0.009248
1.91453 11.77095 2.16992 -0.020424 0.002447 0.007565
1.91083 13.78301 3.42073 0.030800 0.039359 -0.023587
0.00000 6.00516 4.68704 -0.196005 -0.285152 1.038936
1.91578 6.00516 3.44091 -0.078979 -0.430683 -0.891957
0.00000 7.85188 0.68394 0.083323 -0.481576 -0.742173
1.91578 7.85188 2.02538 -0.291573 0.531429 -0.027355
0.00000 9.78944 4.73287 0.170420 -0.298957 0.047130
1.91578 9.78944 3.39507 0.161069 -0.279910 0.012657
0.03735 11.71849 6.05291 0.010578 0.028182 -0.004986
0.02729 13.84616 10.20174 -0.026145 0.043229 0.052219
1.92629 11.78711 7.48377 -0.006321 0.017389 -0.006902
1.88271 13.79833 8.81300 0.011255 0.070801 -0.060662
1.91578 6.00516 8.85954 -0.820388 0.473843 -0.110343
0.00000 7.85188 6.10257 -0.064437 0.328032 -0.235585
1.91578 7.85188 7.44401 0.292657 0.275043 -0.132337
0.00000 9.78944 10.15150 0.434088 -0.296536 0.717168
1.91578 9.78944 8.81370 -0.023541 0.028846 -0.344049
3.73750 11.71826 0.73105 0.002923 -0.017028 0.008058
3.88152 13.76701 4.68024 -0.031437 -0.001788 -0.001549
5.78678 11.72427 2.05577 -0.009458 -0.022666 0.026572
5.81108 13.65925 3.36792 0.042765 -0.019971 0.021861
3.83155 6.00516 4.68704 -0.035252 0.669189 1.120313
5.74733 6.00516 3.44091 0.134575 -0.321622 -0.784520
3.83155 7.85188 0.68394 -0.105017 0.351153 -0.150992
5.74733 7.85188 2.02538 0.207031 0.442784 -0.104869
3.83155 9.78944 4.73287 -0.151479 -0.549224 0.243297
5.74733 9.78944 3.39507 -0.183381 -0.022726 -0.042068
3.78118 11.78153 6.00818 0.007535 -0.016805 -0.010858
3.72493 13.74586 10.25352 -0.001475 0.039473 0.028826
5.71857 11.67267 7.26444 0.007078 0.002288 0.016369
5.71259 13.30376 9.03702 0.017365 -0.042659 0.015229
3.83155 6.00516 10.10567 0.040664 -0.408183 1.049641
5.74733 6.00516 8.85954 0.887658 0.412193 -0.430961
5.74733 7.85188 7.44401 -0.192777 -0.130547 -0.015116
3.83155 9.78944 10.15150 -0.363481 -0.250649 0.386875
5.74733 9.78944 8.81370 -0.059552 0.354943 -0.705572
2.08847 16.85318 7.93868 -0.007148 -0.033761 -0.108795
3.95594 16.84198 5.42526 -0.021088 0.170706 0.029507
1.85620 15.21971 7.85041 -0.004356 -0.072308 0.042258
4.02041 15.22447 5.53400 -0.001183 -0.136494 -0.001075
7.51544 15.00276 5.80568 0.026376 -0.015347 0.010183
1.72791 15.15592 2.50452 0.028225 -0.018512 -0.007437
0.08508 15.29084 0.17432 -0.022716 -0.061191 -0.009564
5.83460 15.00957 2.28631 -0.011097 0.019163 0.014230
3.69731 15.02302 0.51317 0.019882 -0.041112 -0.019451
5.78681 11.75789 9.81962 -0.005337 0.079328 -0.059984
-0.12641 4.61703 5.72742 -0.010616 0.003262 -0.101336
2.00474 4.57081 2.56736 -0.087010 0.015617 0.106941
1.72529 4.53151 8.08225 0.034185 -0.083792 -0.021422
3.91263 4.95243 5.96002 -0.005207 0.017921 -0.034120
5.69160 4.52622 2.63630 -0.012497 0.075932 -0.053648
3.83519 4.64824 0.34623 0.024298 -0.058280 0.079180
6.16037 4.52061 8.22523 -0.075483 0.010130 0.042607
2.40221 17.48480 6.21321 0.023219 -0.026503 0.037697
3.95648 21.29289 5.08008 -0.001283 -0.007824 -0.002330
2.87055 21.33809 4.92711 0.004210 0.001980 0.004334
1.54420 17.18485 5.58584 -0.009950 -0.003097 -0.000103
4.39044 22.28261 4.89253 -0.001377 0.008944 0.002013
2.43246 18.58544 6.23780 0.004441 0.004029 -0.000930
4.39462 20.56476 4.38632 -0.004811 0.007707 0.004165
4.17473 20.99022 6.11212 -0.002636 0.005694 -0.004930
0.50914 15.04898 6.53708 -0.007138 0.010277 -0.011504
2.32666 15.25609 1.72128 -0.020900 -0.001476 0.027801
7.24450 15.32559 1.02022 0.018445 0.005089 -0.033007
5.61875 15.86336 2.72525 0.002555 0.009911 -0.006593
4.50339 15.05549 1.09612 -0.021963 0.000543 -0.018521
5.74860 11.80898 10.81618 -0.003245 -0.005859 0.066234
7.30977 3.81751 5.21642 0.053194 -0.086396 0.020717
2.53563 4.57063 1.73734 0.048662 0.020416 0.009020
0.85741 4.37280 7.64835 0.122296 0.054347 -0.057703
3.10497 4.74669 6.48338 0.007917 -0.021729 0.039146
5.07821 4.48972 1.86548 0.047667 0.008928 -0.002748
3.94625 3.79696 10.72510 -0.034030 -0.139113 -0.032258
6.35116 4.52894 7.25477 0.066647 0.013450 0.047199
3.64852 17.30694 9.17591 0.034125 0.014058 0.027234
4.02723 17.44599 3.42935 -0.000796 -0.010831 -0.001623
0.42937 17.76309 8.71343 -0.033371 0.022582 0.017219
5.60957 17.69906 6.25951 0.002558 0.001209 -0.004060
-----------------------------------------------------------------------------------
total drift: 0.023891 0.065775 0.009143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2179682510 eV
energy without entropy= -426.2602037024 energy(sigma->0) = -426.23204673
d Force = 0.2978514E-02[ 0.141E-02, 0.455E-02] d Energy = 0.3099459E-02-0.121E-03
d Force =-0.1775746E+01[-0.177E+01,-0.178E+01] d Ewald =-0.1775774E+01 0.279E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1966626E-03 (-0.1936541E-01)
number of electron 305.0000048 magnetization
augmentation part -2.5730306 magnetization
free energy = -0.426217765672E+03 energy without entropy= -0.426259834843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5828430E-03 (-0.6414214E-03)
number of electron 305.0000048 magnetization
augmentation part -2.5733290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
0.8885
free energy = -0.426218348515E+03 energy without entropy= -0.426260468176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1892742E-04 (-0.1230436E-04)
number of electron 305.0000048 magnetization
augmentation part -2.5737338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.2525 1.2925
free energy = -0.426218329588E+03 energy without entropy= -0.426260434802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1107321E-05 (-0.8405571E-05)
number of electron 305.0000048 magnetization
augmentation part -2.5737338 magnetization
free energy = -0.426218330695E+03 energy without entropy= -0.426260431305E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6771 2 -88.8480 3 -88.4511 4 -88.7738 5 -89.2013
6 -89.0882 7 -88.4103 8 -88.5810 9 -88.6547 10 -88.5445
11 -88.5560 12 -88.8438 13 -88.8000 14 -89.2274 15 -89.4123
16 -88.7212 17 -88.7297 18 -88.5865 19 -88.6951 20 -88.7039
21 -89.1552 22 -88.7225 23 -89.1319 24 -89.7574 25 -89.0931
26 -88.6560 27 -88.6243 28 -88.6400 29 -88.6681 30 -88.6206
31 -89.0467 32 -88.5889 33 -88.8537 34 -89.3085 35 -89.3677
36 -88.6347 37 -88.6468 38 -88.7143 39 -90.4722 40 -90.4637
41 -76.4659 42 -76.2685 43 -75.6691 44 -75.4119 45 -75.4980
46 -76.5858 47 -75.9233 48 -76.4330 49 -76.5895 50 -75.7291
51 -76.4297 52 -76.5453 53 -75.8150 54 -76.7517 55 -76.1665
56 -54.0273 57 -53.0906 58 -36.6456 59 -37.8338 60 -36.6308
61 -37.8629 62 -36.5870 63 -36.6271 64 -39.6221 65 -39.0302
66 -39.2903 67 -40.4014 68 -39.5324 69 -40.3465 70 -40.6801
71 -39.5675 72 -40.1829 73 -40.2344 74 -39.6508 75 -40.8682
76 -39.8806 77 -95.9751 78 -96.1925 79 -95.8860 80 -95.8885
E-fermi : 0.7456 XC(G=0): -5.7019 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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150 -0.0850 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.8672 2.00000
4 -20.8582 2.00000
5 -20.7755 2.00000
6 -20.5680 2.00000
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10 -20.1891 2.00000
11 -20.0426 2.00000
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14 -19.8079 2.00000
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17 -16.2056 2.00000
18 -15.6992 2.00000
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20 -13.0420 2.00000
21 -12.0170 2.00000
22 -10.6839 2.00000
23 -10.6606 2.00000
24 -10.5375 2.00000
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26 -10.2311 2.00000
27 -10.0788 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25604.22629-31078.90967 26236.68654 72.87104 230.41392 -65.64939
Hartree 29601.07000-26266.15757 29602.75771 44.89245 61.72512 -50.05246
E(xc) -1156.90368 -1154.84282 -1153.90903 0.11052 0.69292 0.10507
Local -59384.59164 53285.79242-59888.37217 -107.98961 -250.58653 121.66662
n-local 1434.73545 1429.94887 1426.84848 0.43107 3.69188 -2.36703
augment -204.62752 -210.38280 -210.91158 -0.27616 -2.35655 0.96337
Kinetic 3989.82033 3853.32376 3860.96949 -10.76628 -44.58240 -4.27333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0897097 -11.8673409 3.4299273 -0.7269643 -1.0016295 0.3928514
in kB 9.9711806 -9.0400323 2.6127718 -0.5537703 -0.7629985 0.2992574
external PRESSURE = 1.1813067 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.570E+02 0.113E+03 0.208E+02 -.638E+02 -.115E+03 -.244E+02 0.698E+01 0.149E+01 0.359E+01 -.700E-04 0.272E-03 0.668E-03
0.539E+02 0.108E+03 -.352E+02 -.603E+02 -.110E+03 0.397E+02 0.639E+01 0.181E+01 -.439E+01 -.151E-03 0.736E-03 -.188E-03
0.301E+02 0.103E+03 0.561E+02 -.349E+02 -.103E+03 -.623E+02 0.479E+01 0.484E+00 0.620E+01 -.196E-02 0.526E-04 -.176E-02
-.919E+01 0.176E+03 0.378E+02 0.101E+02 -.183E+03 -.416E+02 -.914E+00 0.736E+01 0.373E+01 -.291E-03 0.825E-03 0.134E-02
-.479E+01 0.977E+02 0.587E+02 0.635E+01 -.978E+02 -.663E+02 -.149E+01 0.126E+00 0.763E+01 0.159E-03 0.919E-03 0.809E-03
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.214E+01 -.630E+00 -.183E+01 -.150E-02 0.169E-02 -.465E-02
-.114E+01 -.758E+03 0.172E+03 0.749E+00 0.759E+03 -.174E+03 0.389E+00 -.126E+01 0.266E+01 -.287E-03 0.564E-03 0.395E-02
0.122E+03 -.767E+03 -.114E+03 -.125E+03 0.768E+03 0.115E+03 0.232E+01 -.118E+01 -.117E+01 0.143E-02 0.137E-02 -.297E-02
-.128E+03 -.729E+03 -.415E+02 0.130E+03 0.730E+03 0.429E+02 -.243E+01 -.111E+01 -.135E+01 0.661E-03 0.545E-03 0.226E-02
-----------------------------------------------------------------------------------------------
0.101E+02 -.490E+02 0.456E+02 0.284E-13 -.136E-11 0.639E-13 -.101E+02 0.491E+02 -.456E+02 0.232E-01 -.200E-01 0.466E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11469 11.78216 0.68884 0.021797 0.013252 -0.007837
0.02391 13.68938 4.78059 -0.072885 0.012804 0.021142
1.91460 11.77156 2.16991 -0.023456 -0.004154 0.007953
1.91085 13.78301 3.42144 0.035344 0.048903 -0.041280
0.00000 6.00516 4.68704 -0.197607 -0.299489 1.047797
1.91578 6.00516 3.44091 -0.079460 -0.446234 -0.900615
0.00000 7.85188 0.68394 0.083253 -0.481926 -0.742179
1.91578 7.85188 2.02538 -0.291679 0.531866 -0.027355
0.00000 9.78944 4.73287 0.170280 -0.299729 0.045752
1.91578 9.78944 3.39507 0.161248 -0.276212 0.010093
0.03726 11.71856 6.05252 0.013415 0.029188 -0.000376
0.02703 13.84574 10.20109 -0.023206 0.060261 0.071498
1.92667 11.78750 7.48340 -0.013927 0.015259 -0.004326
1.88306 13.79858 8.81339 0.008257 0.064525 -0.067336
1.91578 6.00516 8.85954 -0.818969 0.482781 -0.109560
0.00000 7.85188 6.10257 -0.065155 0.328539 -0.235573
1.91578 7.85188 7.44401 0.292013 0.275333 -0.131861
0.00000 9.78944 10.15150 0.432861 -0.300199 0.713819
1.91578 9.78944 8.81370 -0.022759 0.032053 -0.347243
3.73757 11.71863 0.73112 0.002898 -0.023013 0.008816
3.88177 13.76677 4.68045 -0.040349 0.000020 -0.004144
5.78684 11.72420 2.05573 -0.011628 -0.023798 0.029709
5.81029 13.65885 3.36815 0.057854 -0.013074 0.016410
3.83155 6.00516 4.68704 -0.033632 0.664980 1.123300
5.74733 6.00516 3.44091 0.131893 -0.314086 -0.785199
3.83155 7.85188 0.68394 -0.105436 0.350218 -0.150319
5.74733 7.85188 2.02538 0.207250 0.444862 -0.103112
3.83155 9.78944 4.73287 -0.151789 -0.546620 0.243795
5.74733 9.78944 3.39507 -0.183758 -0.023183 -0.042662
3.78111 11.78220 6.00784 0.009897 -0.027031 -0.007652
3.72541 13.74468 10.25295 -0.010143 0.079177 0.058134
5.71843 11.67263 7.26428 0.007693 0.003172 0.019487
5.71214 13.30461 9.03636 0.026157 -0.059664 0.021727
3.83155 6.00516 10.10567 0.041800 -0.390686 1.030227
5.74733 6.00516 8.85954 0.885338 0.408625 -0.432036
5.74733 7.85188 7.44401 -0.191896 -0.130658 -0.016102
3.83155 9.78944 10.15150 -0.363486 -0.248478 0.387890
5.74733 9.78944 8.81370 -0.059789 0.357131 -0.704976
2.08827 16.85331 7.93854 -0.000454 -0.040583 -0.115247
3.95585 16.84174 5.42556 -0.008778 0.174820 0.021987
1.85611 15.21956 7.85052 -0.002374 -0.063406 0.040967
4.02002 15.22426 5.53353 0.002202 -0.131009 0.005505
7.51549 15.00266 5.80570 0.030367 -0.019033 0.010095
1.72779 15.15579 2.50450 0.036230 -0.022803 -0.009535
0.08503 15.29099 0.17437 -0.028039 -0.079407 -0.013514
5.83480 15.00949 2.28678 -0.014022 0.018257 0.013859
3.69723 15.02322 0.51340 0.022753 -0.066951 -0.040402
5.78668 11.75883 9.82043 -0.004500 0.071617 -0.071668
-0.12693 4.61608 5.72796 -0.007016 0.016403 -0.118083
2.00345 4.57038 2.56613 -0.117530 0.034828 0.172970
1.72586 4.53226 8.08151 0.019445 -0.095317 -0.029807
3.91273 4.95160 5.95960 0.001930 0.027258 -0.045085
5.69004 4.52786 2.63432 0.009894 0.061657 -0.033233
3.83579 4.64882 0.34388 0.016310 -0.041340 0.130242
6.15820 4.51992 8.22492 -0.077899 0.021404 0.071983
2.40263 17.48480 6.21258 0.011036 -0.027963 0.059483
3.95651 21.29299 5.07999 -0.002440 -0.003820 -0.000014
2.87053 21.33824 4.92733 0.004127 0.001757 0.002901
1.54409 17.18493 5.58619 -0.011698 -0.004601 -0.006124
4.39028 22.28295 4.89267 -0.002052 0.005396 0.001297
2.43230 18.58533 6.23796 0.006655 0.007140 -0.003115
4.39456 20.56481 4.38623 -0.004830 0.008747 0.004375
4.17460 20.99047 6.11214 -0.001685 0.005069 -0.005800
0.50921 15.04919 6.53727 -0.011285 0.007943 -0.017194
2.32675 15.25633 1.72105 -0.027340 -0.005486 0.037869
7.24431 15.32578 1.02042 0.023181 0.002076 -0.042156
5.61885 15.86363 2.72507 0.002473 0.006724 -0.005573
4.50344 15.05556 1.09621 -0.024621 -0.000596 -0.021426
5.74867 11.80830 10.81730 -0.003923 0.000875 0.053719
7.30973 3.81691 5.21595 0.054460 -0.080867 0.026543
2.53531 4.57090 1.73854 0.080747 0.019411 -0.043762
0.85896 4.37468 7.64454 0.131790 0.054275 -0.053464
3.10522 4.74662 6.48296 -0.001205 -0.025056 0.046771
5.07980 4.49308 1.86165 0.030694 0.006901 -0.019744
3.94311 3.79687 10.72515 -0.027666 -0.175240 -0.057554
6.35000 4.52941 7.25537 0.072463 0.008725 0.019140
3.64819 17.30690 9.17575 0.037231 0.014870 0.028845
4.02709 17.44591 3.42971 0.000368 -0.010418 -0.003483
0.42965 17.76287 8.71344 -0.040060 0.026504 0.018036
5.60982 17.69933 6.25960 -0.003175 -0.003474 -0.006409
-----------------------------------------------------------------------------------
total drift: 0.039067 0.055744 0.017402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2183306951 eV
energy without entropy= -426.2604313052 energy(sigma->0) = -426.23236423
d Force = 0.2764635E-03[-0.791E-04, 0.632E-03] d Energy = 0.3624441E-03-0.860E-04
d Force =-0.7924088E+00[-0.791E+00,-0.794E+00] d Ewald =-0.7924111E+00 0.230E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2407378E-02 (-0.1013428E+00)
number of electron 305.0000068 magnetization
augmentation part -2.5725050 magnetization
free energy = -0.426220736966E+03 energy without entropy= -0.426262821071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3018880E-02 (-0.3448896E-02)
number of electron 305.0000068 magnetization
augmentation part -2.5732696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
0.8909
free energy = -0.426223755845E+03 energy without entropy= -0.426265874114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1510153E-03 (-0.8390437E-04)
number of electron 305.0000068 magnetization
augmentation part -2.5732906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.2689 1.2689
free energy = -0.426223604830E+03 energy without entropy= -0.426265747616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4588479E-04 (-0.5919504E-04)
number of electron 305.0000068 magnetization
augmentation part -2.5725417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
1.8970 0.9793 0.8260
free energy = -0.426223558945E+03 energy without entropy= -0.426265695539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1013815E-04 (-0.1952784E-04)
number of electron 305.0000068 magnetization
augmentation part -2.5723825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.2257 0.8766 0.9201 0.9201
free energy = -0.426223569083E+03 energy without entropy= -0.426265696721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 6) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2186924E-05 (-0.8976077E-05)
number of electron 305.0000068 magnetization
augmentation part -2.5723825 magnetization
free energy = -0.426223566896E+03 energy without entropy= -0.426265688637E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6716 2 -88.8444 3 -88.4448 4 -88.7684 5 -89.1968
6 -89.0804 7 -88.4051 8 -88.5749 9 -88.6491 10 -88.5384
11 -88.5498 12 -88.8354 13 -88.7924 14 -89.2184 15 -89.4073
16 -88.7165 17 -88.7254 18 -88.5810 19 -88.6906 20 -88.6988
21 -89.1443 22 -88.7178 23 -89.1268 24 -89.7500 25 -89.0861
26 -88.6502 27 -88.6172 28 -88.6339 29 -88.6611 30 -88.6125
31 -89.0374 32 -88.5836 33 -88.8423 34 -89.3019 35 -89.3592
36 -88.6297 37 -88.6423 38 -88.7088 39 -90.4899 40 -90.4860
41 -76.4800 42 -76.2592 43 -75.6701 44 -75.4135 45 -75.4988
46 -76.5776 47 -75.9173 48 -76.4149 49 -76.5840 50 -75.7290
51 -76.4264 52 -76.5406 53 -75.8081 54 -76.7534 55 -76.1640
56 -54.0528 57 -53.0980 58 -36.6534 59 -37.8542 60 -36.6342
61 -37.8861 62 -36.5974 63 -36.6354 64 -39.6348 65 -39.0420
66 -39.2985 67 -40.4016 68 -39.5341 69 -40.3025 70 -40.6756
71 -39.5350 72 -40.1989 73 -40.2209 74 -39.6624 75 -40.8412
76 -39.8734 77 -95.9750 78 -96.2049 79 -95.8941 80 -95.9090
E-fermi : 0.7512 XC(G=0): -5.6972 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9945 2.00000
2 -20.9546 2.00000
3 -20.8795 2.00000
4 -20.8548 2.00000
5 -20.7420 2.00000
6 -20.5725 2.00000
7 -20.4868 2.00000
8 -20.3604 2.00000
9 -20.2808 2.00000
10 -20.1739 2.00000
11 -20.0480 2.00000
12 -19.9429 2.00000
13 -19.9329 2.00000
14 -19.8289 2.00000
15 -19.6103 2.00000
16 -16.3576 2.00000
17 -16.1978 2.00000
18 -15.6716 2.00000
19 -15.5952 2.00000
20 -13.0728 2.00000
21 -12.0247 2.00000
22 -11.1007 2.00000
23 -10.6721 2.00000
24 -10.6173 2.00000
25 -10.3514 2.00000
26 -10.1171 2.00000
27 -9.9822 2.00000
28 -9.8059 2.00000
29 -9.7441 2.00000
30 -9.4831 2.00000
31 -9.4345 2.00000
32 -9.3260 2.00000
33 -9.2613 2.00000
34 -9.1489 2.00000
35 -9.1091 2.00000
36 -9.0651 2.00000
37 -9.0040 2.00000
38 -8.9607 2.00000
39 -8.8434 2.00000
40 -8.6153 2.00000
41 -8.5123 2.00000
42 -8.4392 2.00000
43 -8.3911 2.00000
44 -8.3499 2.00000
45 -8.2065 2.00000
46 -8.0721 2.00000
47 -7.7433 2.00000
48 -7.7014 2.00000
49 -7.6633 2.00000
50 -7.4748 2.00000
51 -7.3390 2.00000
52 -7.2872 2.00000
53 -7.2058 2.00000
54 -7.0243 2.00000
55 -6.7635 2.00000
56 -6.6467 2.00000
57 -6.5792 2.00000
58 -6.5484 2.00000
59 -6.5080 2.00000
60 -6.4359 2.00000
61 -6.2698 2.00000
62 -6.1864 2.00000
63 -6.0436 2.00000
64 -5.9606 2.00000
65 -5.9098 2.00000
66 -5.8380 2.00000
67 -5.7949 2.00000
68 -5.6721 2.00000
69 -5.6179 2.00000
70 -5.5583 2.00000
71 -5.4767 2.00000
72 -5.3198 2.00000
73 -5.2491 2.00000
74 -5.1956 2.00000
75 -5.1406 2.00000
76 -5.0586 2.00000
77 -4.9476 2.00000
78 -4.8469 2.00000
79 -4.7743 2.00000
80 -4.7450 2.00000
81 -4.6437 2.00000
82 -4.5810 2.00000
83 -4.5147 2.00000
84 -4.4805 2.00000
85 -4.4484 2.00000
86 -4.4219 2.00000
87 -4.3976 2.00000
88 -4.3540 2.00000
89 -4.3384 2.00000
90 -4.2814 2.00000
91 -4.2399 2.00000
92 -4.1636 2.00000
93 -4.0909 2.00000
94 -4.0243 2.00000
95 -3.9789 2.00000
96 -3.9708 2.00000
97 -3.8926 2.00000
98 -3.7313 2.00000
99 -3.6913 2.00000
100 -3.6699 2.00000
101 -3.6473 2.00000
102 -3.5739 2.00000
103 -3.5421 2.00000
104 -3.5109 2.00000
105 -3.4593 2.00000
106 -3.4156 2.00000
107 -3.3985 2.00000
108 -3.3659 2.00000
109 -3.3384 2.00000
110 -3.2808 2.00000
111 -3.2251 2.00000
112 -3.0769 2.00000
113 -2.9979 2.00000
114 -2.9161 2.00000
115 -2.8739 2.00000
116 -2.8699 2.00000
117 -2.7846 2.00000
118 -2.7665 2.00000
119 -2.6878 2.00000
120 -2.6714 2.00000
121 -2.6620 2.00000
122 -2.6197 2.00000
123 -2.5758 2.00000
124 -2.5328 2.00000
125 -2.4471 2.00000
126 -2.3116 2.00000
127 -2.2511 2.00000
128 -2.1411 2.00000
129 -1.9319 2.00000
130 -1.7839 2.00000
131 -1.7233 2.00000
132 -1.6634 2.00000
133 -1.6165 2.00000
134 -1.5068 2.00000
135 -1.4373 2.00000
136 -1.3119 2.00000
137 -1.2825 2.00000
138 -1.2053 2.00000
139 -1.1170 2.00000
140 -1.0737 2.00000
141 -1.0345 2.00000
142 -0.9768 2.00000
143 -0.9105 2.00000
144 -0.8208 2.00000
145 -0.7157 2.00000
146 -0.6557 2.00000
147 -0.5434 2.00000
148 -0.3333 2.00000
149 -0.3063 2.00000
150 -0.0763 2.00000
151 0.2839 2.00467
152 0.5062 2.07092
153 0.9031 0.04199
154 0.9933 -0.07085
155 1.1326 -0.02133
156 1.4764 -0.00000
157 1.7104 -0.00000
158 1.7561 -0.00000
159 1.8287 -0.00000
160 1.9354 -0.00000
161 1.9738 -0.00000
162 2.0548 -0.00000
163 2.1444 -0.00000
164 2.1834 -0.00000
165 2.2974 -0.00000
166 2.3828 -0.00000
167 2.4994 -0.00000
168 2.6154 -0.00000
169 2.6629 -0.00000
170 2.7587 -0.00000
171 2.7970 -0.00000
172 2.9007 -0.00000
173 3.0182 -0.00000
174 3.1776 -0.00000
175 3.2254 -0.00000
176 3.2926 -0.00000
177 3.4119 -0.00000
178 3.4765 -0.00000
179 3.5423 -0.00000
180 3.6563 -0.00000
181 3.6901 -0.00000
182 3.7403 -0.00000
183 3.7602 -0.00000
184 3.7707 -0.00000
185 3.8751 -0.00000
186 3.9739 -0.00000
187 4.0124 -0.00000
188 4.0801 -0.00000
189 4.1218 -0.00000
190 4.1337 -0.00000
191 4.2000 -0.00000
192 4.2396 -0.00000
193 4.3626 -0.00000
194 4.4087 -0.00000
195 4.4509 -0.00000
196 4.5475 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9920 2.00000
2 -20.9540 2.00000
3 -20.8615 2.00000
4 -20.8501 2.00000
5 -20.7699 2.00000
6 -20.5675 2.00000
7 -20.4849 2.00000
8 -20.3567 2.00000
9 -20.2845 2.00000
10 -20.1882 2.00000
11 -20.0472 2.00000
12 -19.9435 2.00000
13 -19.9315 2.00000
14 -19.8147 2.00000
15 -19.6129 2.00000
16 -16.3393 2.00000
17 -16.2066 2.00000
18 -15.7125 2.00000
19 -15.5668 2.00000
20 -13.0733 2.00000
21 -12.0246 2.00000
22 -10.6779 2.00000
23 -10.6581 2.00000
24 -10.5297 2.00000
25 -10.2954 2.00000
26 -10.2279 2.00000
27 -10.0736 2.00000
28 -9.9457 2.00000
29 -9.7738 2.00000
30 -9.6921 2.00000
31 -9.5282 2.00000
32 -9.4522 2.00000
33 -9.3497 2.00000
34 -9.2488 2.00000
35 -9.2306 2.00000
36 -9.1868 2.00000
37 -9.0409 2.00000
38 -8.9435 2.00000
39 -8.9155 2.00000
40 -8.7925 2.00000
41 -8.6129 2.00000
42 -8.5488 2.00000
43 -8.4239 2.00000
44 -8.3082 2.00000
45 -8.1020 2.00000
46 -8.0283 2.00000
47 -7.8714 2.00000
48 -7.6234 2.00000
49 -7.4730 2.00000
50 -7.4653 2.00000
51 -7.3880 2.00000
52 -7.2741 2.00000
53 -7.0788 2.00000
54 -7.0454 2.00000
55 -6.7804 2.00000
56 -6.7070 2.00000
57 -6.5366 2.00000
58 -6.3895 2.00000
59 -6.3418 2.00000
60 -6.1140 2.00000
61 -6.0873 2.00000
62 -5.9913 2.00000
63 -5.9650 2.00000
64 -5.8266 2.00000
65 -5.7348 2.00000
66 -5.5805 2.00000
67 -5.5544 2.00000
68 -5.5226 2.00000
69 -5.4364 2.00000
70 -5.3882 2.00000
71 -5.3281 2.00000
72 -5.2761 2.00000
73 -5.1077 2.00000
74 -5.0426 2.00000
75 -4.8891 2.00000
76 -4.8516 2.00000
77 -4.8037 2.00000
78 -4.7417 2.00000
79 -4.7279 2.00000
80 -4.6649 2.00000
81 -4.6226 2.00000
82 -4.5683 2.00000
83 -4.4694 2.00000
84 -4.4509 2.00000
85 -4.4389 2.00000
86 -4.4213 2.00000
87 -4.4020 2.00000
88 -4.3350 2.00000
89 -4.2992 2.00000
90 -4.2923 2.00000
91 -4.2180 2.00000
92 -4.1729 2.00000
93 -4.1103 2.00000
94 -4.0699 2.00000
95 -4.0333 2.00000
96 -4.0006 2.00000
97 -3.9084 2.00000
98 -3.8768 2.00000
99 -3.8411 2.00000
100 -3.7466 2.00000
101 -3.7278 2.00000
102 -3.6965 2.00000
103 -3.6710 2.00000
104 -3.6028 2.00000
105 -3.5098 2.00000
106 -3.4853 2.00000
107 -3.4264 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25604.79164-31081.33379 26240.97580 73.76834 229.49592 -64.68896
Hartree 29603.80918-26269.76729 29606.80970 45.08227 61.35078 -49.86542
E(xc) -1156.91929 -1154.85104 -1153.92110 0.11264 0.68902 0.10702
Local -59388.14352 53291.82821-59896.56635 -108.98764 -249.51599 120.71287
n-local 1434.67480 1429.92970 1426.98491 0.45219 3.72433 -2.38453
augment -204.60996 -210.38551 -210.92079 -0.28649 -2.34437 0.95644
Kinetic 3990.12002 3853.28262 3860.74792 -10.91802 -44.39405 -4.34931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0833582 -11.9366277 3.4705826 -0.7767128 -0.9943611 0.4881159
in kB 9.9663422 -9.0928120 2.6437413 -0.5916665 -0.7574617 0.3718258
external PRESSURE = 1.1724238 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.669E+02 0.625E+03 0.199E+02 -.861E+02 -.652E+03 -.507E+01 0.191E+02 0.264E+02 -.148E+02 -.154E-01 0.198E-02 0.713E-02
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0.293E+01 0.566E+03 -.892E+01 -.639E+01 -.553E+03 0.403E+02 0.348E+01 -.132E+02 -.312E+02 0.388E-02 0.193E-02 -.268E-02
0.103E+01 0.620E+03 -.881E+02 -.177E+01 -.648E+03 0.112E+03 0.692E+00 0.278E+02 -.236E+02 -.180E-01 0.245E-02 0.582E-02
0.379E+02 -.420E+03 0.292E+02 -.369E+02 0.419E+03 -.284E+02 -.112E+01 0.103E+01 -.794E+00 0.520E-03 0.490E-02 -.130E-02
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0.525E+02 -.644E+02 0.112E+02 -.579E+02 0.646E+02 -.119E+02 0.542E+01 -.241E+00 0.772E+00 0.951E-04 -.106E-02 0.313E-03
0.461E+02 -.915E+02 0.396E+02 -.503E+02 0.901E+02 -.426E+02 0.423E+01 0.140E+01 0.307E+01 -.598E-04 0.152E-02 0.164E-03
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0.901E+01 -.152E+03 0.307E+01 -.891E+01 0.158E+03 -.298E+01 -.947E-01 -.543E+01 -.916E-01 0.130E-03 0.441E-03 -.368E-03
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0.312E+02 -.887E+02 -.551E+02 -.351E+02 0.892E+02 0.619E+02 0.392E+01 -.503E+00 -.682E+01 -.166E-03 0.112E-02 0.207E-03
0.249E+01 -.153E+03 -.252E+02 -.420E+01 0.160E+03 0.285E+02 0.170E+01 -.698E+01 -.334E+01 -.258E-03 0.206E-02 0.982E-03
-.499E+02 -.754E+02 -.283E+02 0.559E+02 0.758E+02 0.327E+02 -.600E+01 -.436E+00 -.445E+01 0.113E-03 0.104E-02 0.199E-03
0.241E+01 -.742E+00 -.703E+02 -.267E+01 0.977E+00 0.769E+02 0.262E+00 -.221E+00 -.670E+01 -.442E-04 0.228E-03 -.509E-03
0.167E+02 0.173E+03 0.427E+02 -.185E+02 -.180E+03 -.468E+02 0.188E+01 0.682E+01 0.414E+01 0.213E-03 0.878E-05 -.343E-03
-.220E+02 0.985E+02 0.594E+02 0.262E+02 -.987E+02 -.659E+02 -.417E+01 0.220E+00 0.658E+01 0.245E-03 -.148E-03 -.826E-03
0.571E+02 0.113E+03 0.214E+02 -.640E+02 -.114E+03 -.251E+02 0.700E+01 0.146E+01 0.367E+01 0.426E-03 -.161E-03 -.404E-03
0.537E+02 0.108E+03 -.353E+02 -.601E+02 -.110E+03 0.397E+02 0.637E+01 0.180E+01 -.439E+01 -.501E-03 -.470E-04 -.236E-03
0.297E+02 0.103E+03 0.565E+02 -.345E+02 -.103E+03 -.628E+02 0.477E+01 0.470E+00 0.627E+01 0.570E-03 0.298E-03 0.558E-03
-.842E+01 0.176E+03 0.375E+02 0.922E+01 -.183E+03 -.412E+02 -.836E+00 0.732E+01 0.368E+01 0.223E-03 -.983E-04 0.175E-03
-.525E+01 0.975E+02 0.586E+02 0.684E+01 -.976E+02 -.662E+02 -.152E+01 0.111E+00 0.762E+01 -.428E-03 0.209E-03 -.593E-03
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.217E+01 -.639E+00 -.186E+01 0.316E-02 0.852E-02 -.338E-02
-.114E+01 -.758E+03 0.172E+03 0.750E+00 0.759E+03 -.174E+03 0.385E+00 -.125E+01 0.267E+01 -.969E-03 0.796E-02 0.774E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.234E+01 -.120E+01 -.120E+01 -.367E-02 0.766E-02 -.477E-02
-.128E+03 -.729E+03 -.415E+02 0.130E+03 0.730E+03 0.428E+02 -.243E+01 -.110E+01 -.134E+01 0.234E-02 0.967E-02 -.867E-03
-----------------------------------------------------------------------------------------------
0.955E+01 -.489E+02 0.457E+02 -.114E-12 0.909E-12 -.426E-13 -.949E+01 0.489E+02 -.457E+02 -.364E-01 0.122E+00 -.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11456 11.78037 0.68832 0.020202 0.035708 -0.003331
0.02296 13.68962 4.78002 -0.050893 0.006892 0.022271
1.91425 11.77265 2.17006 -0.020294 -0.015798 0.010152
1.91159 13.78400 3.42195 0.018755 0.017631 -0.034912
0.00000 6.00516 4.68704 -0.200566 -0.308941 1.045467
1.91578 6.00516 3.44091 -0.088898 -0.427183 -0.882795
0.00000 7.85188 0.68394 0.082928 -0.482208 -0.741438
1.91578 7.85188 2.02538 -0.291014 0.532265 -0.027560
0.00000 9.78944 4.73287 0.170831 -0.297975 0.044844
1.91578 9.78944 3.39507 0.161545 -0.270601 0.006744
0.03735 11.71928 6.05178 0.011625 0.020039 0.008371
0.02607 13.84615 10.20129 -0.005601 0.020534 0.040888
1.92710 11.78854 7.48262 -0.017105 0.011079 0.001737
1.88390 13.80037 8.81277 -0.007656 -0.000784 -0.021367
1.91578 6.00516 8.85954 -0.818856 0.467709 -0.118040
0.00000 7.85188 6.10257 -0.067654 0.326825 -0.233495
1.91578 7.85188 7.44401 0.292954 0.274537 -0.132010
0.00000 9.78944 10.15150 0.430065 -0.305533 0.708461
1.91578 9.78944 8.81370 -0.022277 0.040220 -0.353490
3.73776 11.71885 0.73143 0.000271 -0.027585 0.007886
3.88143 13.76631 4.68076 -0.037035 -0.023512 -0.027973
5.78672 11.72357 2.05625 -0.007495 -0.021584 0.022655
5.80995 13.65782 3.36894 0.051033 0.005938 0.000745
3.83155 6.00516 4.68704 -0.031472 0.673553 1.110375
5.74733 6.00516 3.44091 0.127992 -0.281221 -0.782016
3.83155 7.85188 0.68394 -0.106075 0.347645 -0.148792
5.74733 7.85188 2.02538 0.207875 0.449113 -0.098710
3.83155 9.78944 4.73287 -0.151567 -0.545471 0.243691
5.74733 9.78944 3.39507 -0.184061 -0.029410 -0.040615
3.78117 11.78292 6.00703 0.012130 -0.041004 0.000689
3.72612 13.74402 10.25303 -0.019561 0.079958 0.044729
5.71833 11.67262 7.26435 0.010234 0.003521 0.014157
5.71183 13.30504 9.03554 0.026996 -0.034338 0.024116
3.83155 6.00516 10.10567 0.044570 -0.374695 1.010958
5.74733 6.00516 8.85954 0.871093 0.426135 -0.417927
5.74733 7.85188 7.44401 -0.190121 -0.129726 -0.017321
3.83155 9.78944 10.15150 -0.360800 -0.244612 0.389404
5.74733 9.78944 8.81370 -0.059405 0.360119 -0.704198
2.08788 16.85273 7.93593 0.008759 -0.053436 -0.027127
3.95548 16.84485 5.42660 0.036222 -0.036006 -0.006596
1.85590 15.21797 7.85157 0.003417 0.032015 -0.007169
4.01934 15.22119 5.53274 -0.000940 0.093999 0.033285
7.51621 15.00209 5.80596 0.006792 -0.003225 -0.003509
1.72830 15.15508 2.50426 0.012757 0.001788 0.004638
0.08437 15.28966 0.17417 -0.013688 -0.035762 -0.005607
5.83490 15.00971 2.28795 -0.010284 -0.001228 0.007928
3.69754 15.02226 0.51302 0.009502 -0.049966 -0.034720
5.78634 11.76209 9.82053 -0.004592 0.013252 0.032561
-0.12808 4.61459 5.72660 -0.002354 0.020334 -0.101010
1.99859 4.57028 2.56728 -0.037679 0.014955 0.038655
1.72733 4.53175 8.07949 0.085854 -0.058470 0.005903
3.91296 4.95055 5.95787 -0.021959 0.008912 -0.014657
5.68725 4.53227 2.62985 0.050605 0.036110 0.003989
3.83726 4.64909 0.34200 0.019423 -0.156787 0.104445
6.15247 4.51904 8.22581 -0.065817 0.007134 0.040334
2.40366 17.48422 6.21260 -0.045872 0.007165 0.040403
3.95651 21.29310 5.07984 -0.001907 0.014423 0.005229
2.87058 21.33857 4.92783 -0.000215 0.000834 -0.000335
1.54365 17.18499 5.58675 0.008778 -0.003353 -0.003305
4.38992 22.28371 4.89297 -0.004666 -0.006538 0.000849
2.43214 18.58525 6.23823 0.007163 -0.005455 0.001029
4.39436 20.56510 4.38613 -0.001178 0.005102 -0.000078
4.17432 20.99104 6.11205 0.001704 0.001835 -0.002199
0.50912 15.04976 6.53727 0.003999 -0.000824 -0.001860
2.32636 15.25668 1.72139 -0.006594 -0.004919 0.011290
7.24442 15.32617 1.01994 0.010794 0.001360 -0.022235
5.61909 15.86429 2.72462 0.000443 0.010889 0.006645
4.50303 15.05568 1.09595 -0.010606 -0.002413 -0.012479
5.74873 11.80701 10.82053 -0.000390 0.012395 -0.043469
7.31076 3.81411 5.21558 0.054545 -0.072754 0.025015
2.53634 4.57180 1.73995 0.009874 0.011181 0.059923
0.86460 4.37939 7.63613 0.065431 0.034398 -0.089995
3.10567 4.74596 6.48311 0.024472 -0.019330 0.032358
5.08346 4.49966 1.85392 -0.012482 0.005273 -0.068010
3.93652 3.79314 10.72408 -0.036467 -0.070538 -0.012065
6.34926 4.53049 7.25693 0.069498 -0.003068 0.030956
3.64832 17.30711 9.17603 0.009674 0.006079 0.001883
4.02682 17.44553 3.43033 -0.002410 -0.003492 -0.002914
0.42937 17.76299 8.71385 -0.020297 0.013861 0.000646
5.61023 17.69976 6.25965 -0.002002 -0.002971 -0.000971
-----------------------------------------------------------------------------------
total drift: 0.027871 0.071912 0.010530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2235668965 eV
energy without entropy= -426.2656886372 energy(sigma->0) = -426.23760748
d Force = 0.5099507E-02[ 0.289E-02, 0.731E-02] d Energy = 0.5236201E-02-0.137E-03
d Force =-0.2430496E+01[-0.243E+01,-0.244E+01] d Ewald =-0.2430501E+01 0.484E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005236 1 .order -0.005100 -0.007311 -0.002888
(g-gl).g = 0.165E-01 g.g = 0.177E-01 gl.gl = 0.265E-01
g(Force) = 0.177E-01 g(Stress)= 0.000E+00 ortho =-0.580E-03
gamma = 0.62050
trial = 0.42159
opt step = 0.63660 (harmonic = 0.69678) maximal distance =0.00994158
next E = -426.224321 (d E = -0.00599)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1742606E-03 (-0.2639691E-01)
number of electron 305.0000077 magnetization
augmentation part -2.5722488 magnetization
free energy = -0.426223743344E+03 energy without entropy= -0.426265861758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.7972613E-03 (-0.9101029E-03)
number of electron 305.0000077 magnetization
augmentation part -2.5725555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
0.9058
free energy = -0.426224540605E+03 energy without entropy= -0.426266672140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3906692E-04 (-0.2123433E-04)
number of electron 305.0000077 magnetization
augmentation part -2.5725362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
1.1689 1.4188
free energy = -0.426224501538E+03 energy without entropy= -0.426266644389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1319599E-04 (-0.1454875E-04)
number of electron 305.0000077 magnetization
augmentation part -2.5721450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
1.9396 0.9735 0.8437
free energy = -0.426224488342E+03 energy without entropy= -0.426266626430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 5) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3034147E-05 (-0.5521884E-05)
number of electron 305.0000077 magnetization
augmentation part -2.5721450 magnetization
free energy = -0.426224491376E+03 energy without entropy= -0.426266625657E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6681 2 -88.8419 3 -88.4408 4 -88.7650 5 -89.1936
6 -89.0758 7 -88.4016 8 -88.5711 9 -88.6455 10 -88.5345
11 -88.5458 12 -88.8304 13 -88.7878 14 -89.2133 15 -89.4041
16 -88.7133 17 -88.7225 18 -88.5775 19 -88.6874 20 -88.6954
21 -89.1387 22 -88.7147 23 -89.1236 24 -89.7454 25 -89.0816
26 -88.6465 27 -88.6127 28 -88.6303 29 -88.6569 30 -88.6078
31 -89.0320 32 -88.5801 33 -88.8360 34 -89.2977 35 -89.3544
36 -88.6263 37 -88.6391 38 -88.7052 39 -90.4993 40 -90.4979
41 -76.4844 42 -76.2566 43 -75.6712 44 -75.4140 45 -75.4994
46 -76.5744 47 -75.9150 48 -76.4082 49 -76.5825 50 -75.7244
51 -76.4231 52 -76.5359 53 -75.8091 54 -76.7526 55 -76.1596
56 -54.0664 57 -53.1036 58 -36.6593 59 -37.8661 60 -36.6379
61 -37.8995 62 -36.6045 63 -36.6415 64 -39.6412 65 -39.0476
66 -39.3020 67 -40.4017 68 -39.5345 69 -40.2798 70 -40.6731
71 -39.5163 72 -40.2055 73 -40.2125 74 -39.6691 75 -40.8262
76 -39.8678 77 -95.9758 78 -96.2120 79 -95.8991 80 -95.9204
E-fermi : 0.7548 XC(G=0): -5.6969 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9885 2.00000
2 -20.9421 2.00000
3 -20.8762 2.00000
4 -20.8510 2.00000
5 -20.7375 2.00000
6 -20.5711 2.00000
7 -20.4935 2.00000
8 -20.3577 2.00000
9 -20.2727 2.00000
10 -20.1734 2.00000
11 -20.0525 2.00000
12 -19.9360 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.578 37.092 -0.000 -0.001 -0.003 -0.000 -0.001 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25605.08080-31082.57419 26243.16287 74.22597 229.01782 -64.20237
Hartree 29605.22493-26271.58640 29608.89418 45.17327 61.16230 -49.76403
E(xc) -1156.92639 -1154.85448 -1153.92643 0.11380 0.68694 0.10801
Local -59389.95728 53294.89116-59900.75202 -109.48931 -248.96351 120.22385
n-local 1434.63902 1429.91416 1427.04444 0.46343 3.73525 -2.39450
augment -204.59754 -210.38367 -210.92200 -0.29192 -2.33830 0.95248
Kinetic 3990.29238 3853.27864 3860.65217 -10.99759 -44.29843 -4.39026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1164119 -11.9542729 3.5137073 -0.8023609 -0.9979222 0.5331794
in kB 9.9915212 -9.1062534 2.6765919 -0.6112042 -0.7601744 0.4061533
external PRESSURE = 1.1872865 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11450 11.77946 0.68805 0.019576 0.044651 -0.004047
0.02247 13.68974 4.77973 -0.038909 0.003414 0.022697
1.91408 11.77320 2.17013 -0.019343 -0.022001 0.010930
1.91197 13.78451 3.42221 0.011099 0.003661 -0.032649
0.00000 6.00516 4.68704 -0.201839 -0.313924 1.044601
1.91578 6.00516 3.44091 -0.093756 -0.417132 -0.873685
0.00000 7.85188 0.68394 0.082773 -0.482167 -0.741010
1.91578 7.85188 2.02538 -0.290780 0.532634 -0.027524
0.00000 9.78944 4.73287 0.171079 -0.296845 0.044426
1.91578 9.78944 3.39507 0.161739 -0.267381 0.005163
0.03740 11.71965 6.05139 0.011408 0.016077 0.011511
0.02557 13.84636 10.20139 0.004409 -0.001735 0.024309
1.92732 11.78907 7.48223 -0.019211 0.008749 0.006373
1.88433 13.80129 8.81245 -0.015680 -0.037510 0.003978
1.91578 6.00516 8.85954 -0.818829 0.460303 -0.122227
0.00000 7.85188 6.10257 -0.069017 0.326266 -0.232306
1.91578 7.85188 7.44401 0.293391 0.274297 -0.132018
0.00000 9.78944 10.15150 0.428777 -0.308173 0.705789
1.91578 9.78944 8.81370 -0.022098 0.044547 -0.356523
3.73785 11.71896 0.73159 -0.002224 -0.030138 0.007486
3.88126 13.76608 4.68092 -0.035925 -0.036789 -0.040110
5.78666 11.72325 2.05651 -0.004074 -0.022871 0.022504
5.80977 13.65730 3.36934 0.047944 0.016689 -0.006414
3.83155 6.00516 4.68704 -0.030935 0.677682 1.104152
5.74733 6.00516 3.44091 0.126203 -0.265576 -0.780690
3.83155 7.85188 0.68394 -0.106528 0.346596 -0.147894
5.74733 7.85188 2.02538 0.208148 0.451569 -0.096528
3.83155 9.78944 4.73287 -0.151526 -0.544628 0.243822
5.74733 9.78944 3.39507 -0.184413 -0.032316 -0.039385
3.78120 11.78329 6.00661 0.013533 -0.047470 0.004083
3.72649 13.74368 10.25308 -0.025011 0.081156 0.037711
5.71828 11.67262 7.26438 0.011472 0.003935 0.011375
5.71167 13.30526 9.03512 0.025934 -0.019922 0.025605
3.83155 6.00516 10.10567 0.045899 -0.366469 1.001229
5.74733 6.00516 8.85954 0.863853 0.434952 -0.410933
5.74733 7.85188 7.44401 -0.189290 -0.129083 -0.017842
3.83155 9.78944 10.15150 -0.359677 -0.242560 0.390266
5.74733 9.78944 8.81370 -0.059279 0.361507 -0.703931
2.08768 16.85243 7.93460 0.013445 -0.064360 0.018205
3.95529 16.84643 5.42713 0.058385 -0.134980 -0.024543
1.85579 15.21716 7.85210 0.006176 0.078502 -0.029784
4.01899 15.21962 5.53234 -0.002479 0.200375 0.046838
7.51657 15.00180 5.80609 -0.005546 0.004417 -0.010529
1.72856 15.15471 2.50413 0.000954 0.013872 0.012110
0.08403 15.28898 0.17407 -0.006620 -0.014260 -0.002912
5.83494 15.00983 2.28855 -0.008773 -0.011229 0.004033
3.69769 15.02177 0.51283 0.002666 -0.042594 -0.033586
5.78616 11.76375 9.82058 -0.004237 -0.016695 0.083269
-0.12866 4.61383 5.72590 0.000063 0.022625 -0.095255
1.99610 4.57023 2.56788 0.003685 0.010405 -0.025495
1.72809 4.53150 8.07845 0.119273 -0.042508 0.023760
3.91308 4.95002 5.95699 -0.035427 0.001601 -0.000149
5.68582 4.53451 2.62757 0.073038 0.020382 0.024182
3.83802 4.64922 0.34105 0.021240 -0.216882 0.090811
6.14954 4.51859 8.22626 -0.061182 0.002750 0.024171
2.40419 17.48392 6.21260 -0.074607 0.025508 0.031004
3.95651 21.29316 5.07976 -0.001681 0.024097 0.007870
2.87060 21.33874 4.92808 -0.002394 0.000593 -0.001910
1.54342 17.18502 5.58703 0.019102 -0.002732 -0.001898
4.38974 22.28410 4.89313 -0.006157 -0.012445 0.000699
2.43205 18.58521 6.23836 0.007311 -0.011360 0.003339
4.39426 20.56525 4.38609 0.000603 0.003516 -0.002320
4.17418 20.99133 6.11200 0.003358 0.000419 -0.000266
0.50907 15.05005 6.53727 0.011763 -0.005406 0.006214
2.32616 15.25685 1.72156 0.003957 -0.004612 -0.002359
7.24448 15.32638 1.01970 0.004226 0.001014 -0.011669
5.61921 15.86463 2.72439 -0.000435 0.012365 0.012476
4.50282 15.05574 1.09582 -0.003561 -0.003346 -0.007980
5.74876 11.80635 10.82218 0.001299 0.018461 -0.093949
7.31128 3.81268 5.21539 0.055083 -0.066524 0.025414
2.53686 4.57226 1.74067 -0.025480 0.007381 0.111287
0.86748 4.38179 7.63184 0.031845 0.024754 -0.108327
3.10590 4.74563 6.48318 0.037230 -0.016133 0.025295
5.08533 4.50302 1.84997 -0.032832 0.004554 -0.090787
3.93316 3.79124 10.72353 -0.040297 -0.015890 0.011622
6.34888 4.53104 7.25772 0.067878 -0.008696 0.037375
3.64839 17.30722 9.17617 -0.003579 0.001992 -0.011023
4.02668 17.44534 3.43065 -0.004043 0.000710 -0.002810
0.42922 17.76305 8.71405 -0.010767 0.008228 -0.006369
5.61044 17.69999 6.25968 -0.001377 -0.001862 0.001648
-----------------------------------------------------------------------------------
total drift: 0.027241 0.064937 0.001037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2244913765 eV
energy without entropy= -426.2666256569 energy(sigma->0) = -426.23853614
d Force = 0.9044741E-03[ 0.336E-03, 0.147E-02] d Energy = 0.9244800E-03-0.200E-04
d Force =-0.1235859E+01[-0.123E+01,-0.124E+01] d Ewald =-0.1235859E+01 0.639E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2658118E-02 (-0.9394077E-01)
number of electron 305.0000094 magnetization
augmentation part -2.5717870 magnetization
free energy = -0.426227146461E+03 energy without entropy= -0.426269152355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2864068E-02 (-0.3158367E-02)
number of electron 305.0000094 magnetization
augmentation part -2.5700309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
0.8824
free energy = -0.426230010529E+03 energy without entropy= -0.426272076106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1334525E-03 (-0.5820407E-04)
number of electron 305.0000094 magnetization
augmentation part -2.5704301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
1.0986 1.6516
free energy = -0.426229877077E+03 energy without entropy= -0.426271995297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 4) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2155146E-04 (-0.5925301E-04)
number of electron 305.0000094 magnetization
augmentation part -2.5705434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
1.9122 1.0103 0.7795
free energy = -0.426229855525E+03 energy without entropy= -0.426271992090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 5) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8683437E-05 (-0.1755168E-04)
number of electron 305.0000094 magnetization
augmentation part -2.5703607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.3162 0.8942 0.9704 0.9704
free energy = -0.426229864209E+03 energy without entropy= -0.426271998818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2535671E-08 (-0.7920614E-05)
number of electron 305.0000094 magnetization
augmentation part -2.5703607 magnetization
free energy = -0.426229864206E+03 energy without entropy= -0.426272003277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6689 2 -88.8437 3 -88.4410 4 -88.7684 5 -89.1938
6 -89.0742 7 -88.4034 8 -88.5719 9 -88.6473 10 -88.5357
11 -88.5473 12 -88.8291 13 -88.7894 14 -89.2140 15 -89.4065
16 -88.7154 17 -88.7259 18 -88.5796 19 -88.6901 20 -88.6955
21 -89.1446 22 -88.7156 23 -89.1264 24 -89.7456 25 -89.0777
26 -88.6483 27 -88.6120 28 -88.6312 29 -88.6567 30 -88.6103
31 -89.0301 32 -88.5818 33 -88.8336 34 -89.3014 35 -89.3548
36 -88.6290 37 -88.6415 38 -88.7068 39 -90.4944 40 -90.4903
41 -76.4973 42 -76.2517 43 -75.6745 44 -75.4235 45 -75.5074
46 -76.5732 47 -75.9275 48 -76.4054 49 -76.5884 50 -75.7301
51 -76.4266 52 -76.5366 53 -75.8033 54 -76.7434 55 -76.1671
56 -54.0602 57 -53.1024 58 -36.6592 59 -37.8680 60 -36.6414
61 -37.8985 62 -36.6021 63 -36.6415 64 -39.6467 65 -39.0626
66 -39.3177 67 -40.3991 68 -39.5471 69 -40.2993 70 -40.6781
71 -39.5248 72 -40.1904 73 -40.2153 74 -39.6346 75 -40.8316
76 -39.8681 77 -95.9676 78 -96.2091 79 -95.8868 80 -95.9182
E-fermi : 0.7530 XC(G=0): -5.6996 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9779 2.00000
2 -20.9490 2.00000
3 -20.8780 2.00000
4 -20.8506 2.00000
5 -20.7407 2.00000
6 -20.5668 2.00000
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8 -20.3655 2.00000
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31 -9.4381 2.00000
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34 -9.1450 2.00000
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100 -3.6697 2.00000
101 -3.6487 2.00000
102 -3.5730 2.00000
103 -3.5401 2.00000
104 -3.5144 2.00000
105 -3.4629 2.00000
106 -3.4164 2.00000
107 -3.4016 2.00000
108 -3.3678 2.00000
109 -3.3393 2.00000
110 -3.2837 2.00000
111 -3.2262 2.00000
112 -3.0773 2.00000
113 -3.0026 2.00000
114 -2.9185 2.00000
115 -2.8752 2.00000
116 -2.8698 2.00000
117 -2.7868 2.00000
118 -2.7668 2.00000
119 -2.6914 2.00000
120 -2.6702 2.00000
121 -2.6579 2.00000
122 -2.6197 2.00000
123 -2.5772 2.00000
124 -2.5336 2.00000
125 -2.4444 2.00000
126 -2.3115 2.00000
127 -2.2491 2.00000
128 -2.1390 2.00000
129 -1.9311 2.00000
130 -1.7812 2.00000
131 -1.7210 2.00000
132 -1.6609 2.00000
133 -1.6120 2.00000
134 -1.5053 2.00000
135 -1.4355 2.00000
136 -1.3088 2.00000
137 -1.2806 2.00000
138 -1.2025 2.00000
139 -1.1143 2.00000
140 -1.0709 2.00000
141 -1.0322 2.00000
142 -0.9734 2.00000
143 -0.9074 2.00000
144 -0.8202 2.00000
145 -0.7135 2.00000
146 -0.6548 2.00000
147 -0.5415 2.00000
148 -0.3287 2.00000
149 -0.3044 2.00000
150 -0.0705 2.00000
151 0.2900 2.00508
152 0.5084 2.07091
153 0.9044 0.04372
154 0.9941 -0.07080
155 1.1345 -0.02130
156 1.4790 -0.00000
157 1.7155 -0.00000
158 1.7591 -0.00000
159 1.8337 -0.00000
160 1.9375 -0.00000
161 1.9755 -0.00000
162 2.0572 -0.00000
163 2.1462 -0.00000
164 2.1847 -0.00000
165 2.3009 -0.00000
166 2.3861 -0.00000
167 2.5039 -0.00000
168 2.6177 -0.00000
169 2.6661 -0.00000
170 2.7607 -0.00000
171 2.7992 -0.00000
172 2.9019 -0.00000
173 3.0232 -0.00000
174 3.1806 -0.00000
175 3.2288 -0.00000
176 3.2967 -0.00000
177 3.4146 -0.00000
178 3.4792 -0.00000
179 3.5439 -0.00000
180 3.6587 -0.00000
181 3.6911 -0.00000
182 3.7432 -0.00000
183 3.7576 -0.00000
184 3.7722 -0.00000
185 3.8782 -0.00000
186 3.9767 -0.00000
187 4.0154 -0.00000
188 4.0812 -0.00000
189 4.1255 -0.00000
190 4.1351 -0.00000
191 4.1968 -0.00000
192 4.2396 -0.00000
193 4.3646 -0.00000
194 4.4080 -0.00000
195 4.4521 -0.00000
196 4.5500 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9749 2.00000
2 -20.9483 2.00000
3 -20.8608 2.00000
4 -20.8457 2.00000
5 -20.7679 2.00000
6 -20.5621 2.00000
7 -20.5085 2.00000
8 -20.3617 2.00000
9 -20.2737 2.00000
10 -20.2062 2.00000
11 -20.0400 2.00000
12 -19.9445 2.00000
13 -19.9409 2.00000
14 -19.8334 2.00000
15 -19.6315 2.00000
16 -16.3456 2.00000
17 -16.1958 2.00000
18 -15.7173 2.00000
19 -15.5601 2.00000
20 -13.0879 2.00000
21 -12.0306 2.00000
22 -10.6754 2.00000
23 -10.6591 2.00000
24 -10.5288 2.00000
25 -10.2933 2.00000
26 -10.2296 2.00000
27 -10.0709 2.00000
28 -9.9492 2.00000
29 -9.7711 2.00000
30 -9.6930 2.00000
31 -9.5255 2.00000
32 -9.4519 2.00000
33 -9.3475 2.00000
34 -9.2502 2.00000
35 -9.2220 2.00000
36 -9.1841 2.00000
37 -9.0420 2.00000
38 -8.9456 2.00000
39 -8.9098 2.00000
40 -8.7990 2.00000
41 -8.6119 2.00000
42 -8.5528 2.00000
43 -8.4326 2.00000
44 -8.3165 2.00000
45 -8.1096 2.00000
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51 -7.3903 2.00000
52 -7.2728 2.00000
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55 -6.7816 2.00000
56 -6.7076 2.00000
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74 -5.0422 2.00000
75 -4.8887 2.00000
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80 -4.6606 2.00000
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85 -4.4422 2.00000
86 -4.4265 2.00000
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88 -4.3347 2.00000
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90 -4.2945 2.00000
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100 -3.7493 2.00000
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110 -3.3060 2.00000
111 -3.2105 2.00000
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115 -2.9774 2.00000
116 -2.8681 2.00000
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120 -2.6274 2.00000
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122 -2.5588 2.00000
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128 -2.3161 2.00000
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136 -1.6961 2.00000
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149 -0.6246 2.00000
150 -0.4360 2.00000
151 -0.2482 2.00000
152 0.0511 2.00001
153 0.5408 2.06074
154 1.0121 -0.06952
155 1.3576 -0.00016
156 1.5466 -0.00000
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160 2.1716 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.9755 2.00000
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3 -20.8811 2.00000
4 -20.8501 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25600.84473-31078.27308 26242.25933 75.39775 229.26783 -63.51084
Hartree 29602.61289-26268.66995 29606.82036 45.53584 61.30873 -49.72133
E(xc) -1156.95818 -1154.89213 -1153.95643 0.11522 0.68343 0.10520
Local -59383.59693 53287.98739-59897.57239 -110.92128 -249.43583 119.39823
n-local 1434.48055 1430.07080 1427.05536 0.50794 3.77327 -2.22631
augment -204.56743 -210.38195 -210.92402 -0.29910 -2.33228 0.95055
Kinetic 3990.78322 3853.22765 3860.55826 -11.13407 -44.16031 -4.48670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9593288 -11.5707821 3.6009725 -0.7977149 -0.8951762 0.5087992
in kB 9.8718619 -8.8141265 2.7430667 -0.6076651 -0.6819069 0.3875815
external PRESSURE = 1.2669340 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.312E+02 0.612E+03 -.514E+02 0.589E+02 -.633E+03 0.567E+02 -.276E+02 0.214E+02 -.531E+01 0.151E-01 -.216E-02 -.531E-02
-.319E+02 0.550E+03 -.199E+02 0.648E+02 -.562E+03 0.245E+02 -.329E+02 0.123E+02 -.456E+01 -.335E-02 -.231E-02 -.609E-02
-.663E+02 0.628E+03 0.272E+02 0.880E+02 -.653E+03 -.130E+02 -.217E+02 0.255E+02 -.143E+02 0.146E-02 0.131E-01 -.348E-02
0.286E+01 0.566E+03 -.879E+01 -.589E+01 -.553E+03 0.400E+02 0.304E+01 -.133E+02 -.312E+02 0.568E-02 -.227E-01 0.317E-02
0.548E+00 0.620E+03 -.873E+02 -.173E+01 -.648E+03 0.111E+03 0.117E+01 0.280E+02 -.235E+02 -.221E-01 0.302E-02 0.504E-02
0.379E+02 -.420E+03 0.293E+02 -.368E+02 0.419E+03 -.285E+02 -.112E+01 0.102E+01 -.802E+00 -.145E-02 -.145E-02 -.545E-03
-.492E+00 -.257E+03 0.135E+02 0.640E+00 0.257E+03 -.136E+02 -.152E+00 0.941E-01 0.998E-01 -.104E-03 0.193E-02 -.639E-03
0.525E+02 -.644E+02 0.111E+02 -.580E+02 0.646E+02 -.119E+02 0.542E+01 -.240E+00 0.769E+00 0.105E-03 0.328E-03 -.166E-03
0.461E+02 -.915E+02 0.396E+02 -.503E+02 0.901E+02 -.427E+02 0.423E+01 0.140E+01 0.308E+01 0.668E-04 -.254E-03 -.148E-03
-.209E+02 -.856E+02 0.112E+02 0.230E+02 0.906E+02 -.121E+02 -.217E+01 -.496E+01 0.936E+00 -.106E-03 0.904E-04 -.522E-04
0.900E+01 -.152E+03 0.308E+01 -.890E+01 0.158E+03 -.299E+01 -.968E-01 -.544E+01 -.891E-01 -.203E-03 -.451E-03 -.360E-03
-.220E+02 -.472E+02 0.395E+02 0.242E+02 0.436E+02 -.430E+02 -.221E+01 0.366E+01 0.349E+01 0.328E-04 0.202E-03 -.142E-03
-.110E+02 -.592E+02 -.485E+02 0.121E+02 0.577E+02 0.537E+02 -.111E+01 0.151E+01 -.517E+01 -.280E-05 0.415E-03 -.418E-03
-.302E+02 -.591E+02 -.464E+02 0.353E+02 0.597E+02 0.524E+02 -.512E+01 -.569E+00 -.592E+01 -.382E-03 -.356E-03 -.680E-03
-.302E+02 -.869E+02 0.506E+02 0.348E+02 0.879E+02 -.568E+02 -.452E+01 -.101E+01 0.618E+01 -.291E-03 -.280E-03 0.333E-03
0.312E+02 -.889E+02 -.553E+02 -.351E+02 0.895E+02 0.622E+02 0.393E+01 -.525E+00 -.685E+01 -.131E-03 -.465E-03 0.298E-03
0.246E+01 -.153E+03 -.250E+02 -.416E+01 0.160E+03 0.283E+02 0.170E+01 -.699E+01 -.333E+01 0.334E-03 -.576E-03 -.148E-03
-.500E+02 -.756E+02 -.284E+02 0.560E+02 0.761E+02 0.329E+02 -.600E+01 -.454E+00 -.446E+01 0.533E-03 -.574E-03 0.156E-03
0.236E+01 -.325E+00 -.703E+02 -.262E+01 0.538E+00 0.769E+02 0.257E+00 -.182E+00 -.671E+01 0.390E-04 0.291E-03 -.124E-02
0.164E+02 0.173E+03 0.423E+02 -.182E+02 -.180E+03 -.464E+02 0.185E+01 0.685E+01 0.411E+01 0.290E-03 0.862E-03 -.299E-03
-.226E+02 0.983E+02 0.591E+02 0.268E+02 -.986E+02 -.655E+02 -.421E+01 0.209E+00 0.652E+01 -.149E-03 0.799E-04 -.505E-04
0.568E+02 0.112E+03 0.222E+02 -.637E+02 -.113E+03 -.260E+02 0.694E+01 0.139E+01 0.374E+01 -.179E-03 -.295E-03 -.141E-02
0.535E+02 0.108E+03 -.354E+02 -.599E+02 -.110E+03 0.399E+02 0.635E+01 0.180E+01 -.441E+01 -.293E-03 -.326E-04 -.521E-03
0.289E+02 0.102E+03 0.566E+02 -.335E+02 -.103E+03 -.629E+02 0.468E+01 0.450E+00 0.627E+01 0.610E-03 0.663E-03 0.844E-03
-.738E+01 0.176E+03 0.376E+02 0.809E+01 -.183E+03 -.413E+02 -.738E+00 0.733E+01 0.369E+01 0.235E-03 0.569E-03 0.748E-03
-.611E+01 0.973E+02 0.584E+02 0.775E+01 -.974E+02 -.659E+02 -.159E+01 0.937E-01 0.758E+01 -.602E-03 0.151E-03 -.148E-02
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.219E+01 -.654E+00 -.190E+01 0.173E-02 -.225E-02 0.174E-02
-.108E+01 -.758E+03 0.172E+03 0.691E+00 0.759E+03 -.174E+03 0.387E+00 -.123E+01 0.266E+01 -.879E-03 -.314E-02 0.132E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.236E+01 -.122E+01 -.122E+01 -.382E-02 -.556E-03 0.117E-02
-.128E+03 -.729E+03 -.415E+02 0.130E+03 0.730E+03 0.428E+02 -.242E+01 -.110E+01 -.134E+01 0.942E-03 -.121E-02 -.295E-02
-----------------------------------------------------------------------------------------------
0.853E+01 -.494E+02 0.455E+02 0.284E-13 -.796E-12 0.782E-13 -.847E+01 0.495E+02 -.455E+02 -.235E-01 -.180E-01 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11485 11.77908 0.68755 0.011638 0.049514 0.004635
0.02086 13.69000 4.77980 0.003092 -0.001382 0.011946
1.91338 11.77355 2.17048 -0.008413 -0.026464 0.006627
1.91280 13.78537 3.42188 -0.018540 -0.022225 -0.012549
0.00000 6.00516 4.68704 -0.204702 -0.306242 1.024174
1.91578 6.00516 3.44091 -0.103138 -0.403987 -0.862087
0.00000 7.85188 0.68394 0.081709 -0.481269 -0.740310
1.91578 7.85188 2.02538 -0.290063 0.533077 -0.028193
0.00000 9.78944 4.73287 0.171670 -0.293140 0.046373
1.91578 9.78944 3.39507 0.160668 -0.265707 0.005606
0.03773 11.72058 6.05107 0.004440 0.003106 0.014117
0.02493 13.84665 10.20208 0.019610 -0.040594 -0.013430
1.92722 11.79008 7.48176 -0.012050 0.002381 0.007770
1.88463 13.80184 8.81205 -0.023765 -0.049384 0.023735
1.91578 6.00516 8.85954 -0.814664 0.440427 -0.124842
0.00000 7.85188 6.10257 -0.070529 0.323195 -0.230101
1.91578 7.85188 7.44401 0.294972 0.274693 -0.133143
0.00000 9.78944 10.15150 0.427887 -0.308843 0.703799
1.91578 9.78944 8.81370 -0.022973 0.050851 -0.360388
3.73795 11.71846 0.73201 -0.009680 -0.021850 0.008684
3.88019 13.76490 4.68026 -0.004340 0.019447 -0.006247
5.78648 11.72225 2.05742 0.001348 -0.011888 0.012576
5.81059 13.65688 3.36981 0.019461 0.023670 -0.012272
3.83155 6.00516 4.68704 -0.032274 0.679359 1.097483
5.74733 6.00516 3.44091 0.128056 -0.228630 -0.773534
3.83155 7.85188 0.68394 -0.106861 0.341389 -0.144594
5.74733 7.85188 2.02538 0.207376 0.455341 -0.092651
3.83155 9.78944 4.73287 -0.151572 -0.548222 0.240871
5.74733 9.78944 3.39507 -0.184105 -0.039656 -0.034752
3.78156 11.78278 6.00608 0.009599 -0.043593 0.013729
3.72648 13.74499 10.25399 -0.020158 0.013811 -0.022043
5.71846 11.67270 7.26470 0.014018 0.004172 0.008740
5.71201 13.30514 9.03505 0.014664 -0.001800 0.032292
3.83155 6.00516 10.10567 0.048861 -0.417646 1.039614
5.74733 6.00516 8.85954 0.848045 0.456052 -0.392112
5.74733 7.85188 7.44401 -0.188771 -0.127067 -0.018973
3.83155 9.78944 10.15150 -0.358185 -0.241952 0.388956
5.74733 9.78944 8.81370 -0.059182 0.360525 -0.703202
2.08768 16.85054 7.93298 0.010384 0.014689 0.068575
3.95631 16.84581 5.42739 0.019736 -0.066212 -0.015373
1.85576 15.21769 7.85224 -0.000927 0.030454 -0.039956
4.01840 15.22173 5.53277 -0.001128 0.065272 0.019519
7.51700 15.00146 5.80605 -0.011886 0.019853 0.001485
1.72897 15.15447 2.50422 -0.006752 0.034878 0.004435
0.08337 15.28763 0.17386 0.009759 0.026057 0.001232
5.83482 15.00975 2.28956 -0.010216 -0.002648 -0.000937
3.69799 15.02006 0.51179 -0.000075 0.020701 0.020102
5.78581 11.76591 9.82253 -0.000973 -0.054799 0.026717
-0.12955 4.61318 5.72271 0.006067 0.005062 -0.050528
1.99241 4.57038 2.56820 0.000970 0.008066 -0.014802
1.73191 4.53015 8.07741 0.047251 -0.030110 -0.009169
3.91246 4.94925 5.95565 -0.018283 0.000795 -0.000339
5.68530 4.53839 2.62465 0.015179 -0.023181 -0.064480
3.83964 4.64457 0.34163 0.010254 -0.085840 0.087204
6.14372 4.51796 8.22748 -0.033715 -0.015102 -0.024225
2.40332 17.48404 6.21331 -0.027364 0.013352 0.001438
3.95648 21.29379 5.07981 -0.004472 0.003862 0.003847
2.87058 21.33900 4.92842 -0.005045 0.001575 -0.003071
1.54350 17.18500 5.58742 0.007945 -0.004982 -0.012343
4.38933 22.28442 4.89338 -0.000238 0.000098 -0.002506
2.43209 18.58489 6.23864 0.003279 -0.000489 0.007989
4.39411 20.56555 4.38596 -0.002237 0.010603 0.003206
4.17404 20.99179 6.11193 0.005002 -0.000357 0.002799
0.50926 15.05037 6.53741 0.009014 -0.008937 0.001744
2.32595 15.25702 1.72176 0.010332 -0.001062 -0.013178
7.24466 15.32671 1.01907 -0.010724 0.002378 0.013155
5.61939 15.86542 2.72432 0.000231 0.000992 0.013469
4.50242 15.05576 1.09544 0.000174 -0.003211 -0.004463
5.74883 11.80576 10.82259 -0.001331 0.030532 -0.045080
7.31332 3.80902 5.21568 0.055060 -0.053805 0.017866
2.53709 4.57312 1.74426 -0.014712 -0.004890 0.086075
0.87258 4.38600 7.62289 0.094417 0.026317 -0.078881
3.10708 4.74476 6.48386 0.023172 -0.018321 0.033993
5.08744 4.50823 1.84194 0.019256 0.005846 -0.016759
3.92715 3.78798 10.72296 -0.031328 -0.073340 -0.022199
6.34983 4.53168 7.25976 0.058351 -0.017823 0.062169
3.64841 17.30743 9.17615 -0.016484 -0.004942 -0.022585
4.02638 17.44507 3.43107 -0.002576 0.004239 -0.008414
0.42876 17.76333 8.71422 0.008737 -0.006249 -0.017050
5.61073 17.70029 6.25975 0.002746 0.001204 0.003014
-----------------------------------------------------------------------------------
total drift: 0.039133 0.059221 -0.002741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2298642060 eV
energy without entropy= -426.2720032772 energy(sigma->0) = -426.24391056
d Force = 0.5319381E-02[ 0.369E-02, 0.695E-02] d Energy = 0.5372830E-02-0.534E-04
d Force = 0.8385282E+00[ 0.844E+00, 0.834E+00] d Ewald = 0.8385289E+00-0.707E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005373 1 .order -0.005319 -0.006950 -0.003689
(g-gl).g = 0.125E-01 g.g = 0.139E-01 gl.gl = 0.177E-01
g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho = 0.156E-02
gamma = 0.70398
trial = 0.46459
opt step = 0.90568 (harmonic = 0.99025) maximal distance =0.01015599
next E = -426.231661 (d E = -0.00717)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.3122180E-03 (-0.8483458E-01)
number of electron 305.0000106 magnetization
augmentation part -2.5701965 magnetization
free energy = -0.426229551990E+03 energy without entropy= -0.426271571593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2586898E-02 (-0.2843985E-02)
number of electron 305.0000106 magnetization
augmentation part -2.5684963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
free energy = -0.426232138889E+03 energy without entropy= -0.426274214743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1239505E-03 (-0.5078992E-04)
number of electron 305.0000106 magnetization
augmentation part -2.5688113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
1.0847 1.6978
free energy = -0.426232014938E+03 energy without entropy= -0.426274139532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2182253E-04 (-0.4874395E-04)
number of electron 305.0000106 magnetization
augmentation part -2.5689348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
1.9383 1.0035 0.8158
free energy = -0.426231993116E+03 energy without entropy= -0.426274136586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 5) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.8901967E-05 (-0.1557521E-04)
number of electron 305.0000106 magnetization
augmentation part -2.5687766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.2820 0.8884 0.9438 0.9438
free energy = -0.426232002018E+03 energy without entropy= -0.426274143214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 6) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6683076E-06 (-0.5834715E-05)
number of electron 305.0000106 magnetization
augmentation part -2.5687766 magnetization
free energy = -0.426232002686E+03 energy without entropy= -0.426274147623E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6707 2 -88.8464 3 -88.4424 4 -88.7727 5 -89.1954
6 -89.0743 7 -88.4061 8 -88.5738 9 -88.6502 10 -88.5380
11 -88.5499 12 -88.8292 13 -88.7920 14 -89.2156 15 -89.4100
16 -88.7186 17 -88.7303 18 -88.5826 19 -88.6937 20 -88.6967
21 -89.1508 22 -88.7175 23 -89.1302 24 -89.7470 25 -89.0754
26 -88.6512 27 -88.6124 28 -88.6334 29 -88.6578 30 -88.6136
31 -89.0297 32 -88.5846 33 -88.8328 34 -89.3058 35 -89.3565
36 -88.6327 37 -88.6449 38 -88.7095 39 -90.4881 40 -90.4814
41 -76.5071 42 -76.2496 43 -75.6789 44 -75.4337 45 -75.5168
46 -76.5748 47 -75.9407 48 -76.4066 49 -76.5972 50 -75.7344
51 -76.4288 52 -76.5382 53 -75.8017 54 -76.7361 55 -76.1735
56 -54.0533 57 -53.0992 58 -36.6567 59 -37.8672 60 -36.6426
61 -37.8947 62 -36.5972 63 -36.6391 64 -39.6524 65 -39.0783
66 -39.3341 67 -40.3977 68 -39.5603 69 -40.3200 70 -40.6852
71 -39.5330 72 -40.1760 73 -40.2197 74 -39.6037 75 -40.8381
76 -39.8687 77 -95.9589 78 -96.2058 79 -95.8739 80 -95.9146
E-fermi : 0.7501 XC(G=0): -5.6999 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9690 2.00000
2 -20.9583 2.00000
3 -20.8813 2.00000
4 -20.8523 2.00000
5 -20.7452 2.00000
6 -20.5626 2.00000
7 -20.5246 2.00000
8 -20.3732 2.00000
9 -20.2697 2.00000
10 -20.2101 2.00000
11 -20.0321 2.00000
12 -19.9528 2.00000
13 -19.9490 2.00000
14 -19.8640 2.00000
15 -19.6445 2.00000
16 -16.3569 2.00000
17 -16.1770 2.00000
18 -15.6773 2.00000
19 -15.5707 2.00000
20 -13.0827 2.00000
21 -12.0287 2.00000
22 -11.1012 2.00000
23 -10.6777 2.00000
24 -10.6194 2.00000
25 -10.3510 2.00000
26 -10.1239 2.00000
27 -9.9790 2.00000
28 -9.8106 2.00000
29 -9.7418 2.00000
30 -9.4868 2.00000
31 -9.4453 2.00000
32 -9.3331 2.00000
33 -9.2620 2.00000
34 -9.1457 2.00000
35 -9.1080 2.00000
36 -9.0662 2.00000
37 -8.9999 2.00000
38 -8.9641 2.00000
39 -8.8527 2.00000
40 -8.6146 2.00000
41 -8.5202 2.00000
42 -8.4540 2.00000
43 -8.4052 2.00000
44 -8.3624 2.00000
45 -8.2154 2.00000
46 -8.0762 2.00000
47 -7.7454 2.00000
48 -7.7005 2.00000
49 -7.6681 2.00000
50 -7.4763 2.00000
51 -7.3366 2.00000
52 -7.2922 2.00000
53 -7.2058 2.00000
54 -7.0246 2.00000
55 -6.7643 2.00000
56 -6.6410 2.00000
57 -6.5809 2.00000
58 -6.5433 2.00000
59 -6.5092 2.00000
60 -6.4353 2.00000
61 -6.2732 2.00000
62 -6.1920 2.00000
63 -6.0451 2.00000
64 -5.9564 2.00000
65 -5.9107 2.00000
66 -5.8391 2.00000
67 -5.7957 2.00000
68 -5.6760 2.00000
69 -5.6161 2.00000
70 -5.5565 2.00000
71 -5.4849 2.00000
72 -5.3232 2.00000
73 -5.2519 2.00000
74 -5.1978 2.00000
75 -5.1385 2.00000
76 -5.0617 2.00000
77 -4.9506 2.00000
78 -4.8421 2.00000
79 -4.7709 2.00000
80 -4.7399 2.00000
81 -4.6431 2.00000
82 -4.5789 2.00000
83 -4.5181 2.00000
84 -4.4840 2.00000
85 -4.4492 2.00000
86 -4.4247 2.00000
87 -4.4020 2.00000
88 -4.3600 2.00000
89 -4.3453 2.00000
90 -4.2867 2.00000
91 -4.2449 2.00000
92 -4.1684 2.00000
93 -4.0941 2.00000
94 -4.0304 2.00000
95 -3.9830 2.00000
96 -3.9682 2.00000
97 -3.8939 2.00000
98 -3.7338 2.00000
99 -3.6993 2.00000
100 -3.6720 2.00000
101 -3.6516 2.00000
102 -3.5735 2.00000
103 -3.5417 2.00000
104 -3.5148 2.00000
105 -3.4678 2.00000
106 -3.4137 2.00000
107 -3.4063 2.00000
108 -3.3681 2.00000
109 -3.3426 2.00000
110 -3.2864 2.00000
111 -3.2282 2.00000
112 -3.0804 2.00000
113 -3.0022 2.00000
114 -2.9155 2.00000
115 -2.8799 2.00000
116 -2.8728 2.00000
117 -2.7866 2.00000
118 -2.7654 2.00000
119 -2.6929 2.00000
120 -2.6734 2.00000
121 -2.6503 2.00000
122 -2.6210 2.00000
123 -2.5780 2.00000
124 -2.5337 2.00000
125 -2.4461 2.00000
126 -2.3148 2.00000
127 -2.2518 2.00000
128 -2.1415 2.00000
129 -1.9350 2.00000
130 -1.7835 2.00000
131 -1.7237 2.00000
132 -1.6633 2.00000
133 -1.6136 2.00000
134 -1.5085 2.00000
135 -1.4385 2.00000
136 -1.3108 2.00000
137 -1.2834 2.00000
138 -1.2048 2.00000
139 -1.1165 2.00000
140 -1.0731 2.00000
141 -1.0349 2.00000
142 -0.9749 2.00000
143 -0.9093 2.00000
144 -0.8236 2.00000
145 -0.7160 2.00000
146 -0.6584 2.00000
147 -0.5443 2.00000
148 -0.3298 2.00000
149 -0.3073 2.00000
150 -0.0711 2.00000
151 0.2898 2.00537
152 0.5058 2.07091
153 0.9011 0.04463
154 0.9904 -0.07075
155 1.1318 -0.02123
156 1.4768 -0.00000
157 1.7150 -0.00000
158 1.7572 -0.00000
159 1.8329 -0.00000
160 1.9350 -0.00000
161 1.9730 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25596.84075-31074.19234 26241.37720 76.53035 229.48211 -62.85237
Hartree 29600.29311-26266.04112 29605.01256 45.88129 61.45320 -49.67422
E(xc) -1156.98514 -1154.92498 -1153.98190 0.11656 0.67995 0.10253
Local -59377.72466 53281.58578-59894.69483 -112.29810 -249.87500 118.60302
n-local 1434.33568 1430.22524 1427.07639 0.54763 3.81359 -2.07278
augment -204.54132 -210.38175 -210.92735 -0.30602 -2.32667 0.94844
Kinetic 3991.25661 3853.19417 3860.48462 -11.26576 -44.02594 -4.58050
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.8355274 -11.1745092 3.7071879 -0.7940596 -0.7987667 0.4741250
in kB 9.7775554 -8.5122628 2.8239770 -0.6048806 -0.6084663 0.3611681
external PRESSURE = 1.3630899 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.786E+01 -.500E+02 0.452E+02 0.853E-13 -.796E-12 0.107E-12 -.780E+01 0.501E+02 -.452E+02 -.211E-01 -.546E-01 -.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11517 11.77871 0.68708 0.004429 0.054123 0.012857
0.01933 13.69025 4.77986 0.043103 -0.006201 0.003257
1.91271 11.77389 2.17082 -0.000014 -0.030494 0.003224
1.91359 13.78618 3.42156 -0.048316 -0.048799 0.005045
0.00000 6.00516 4.68704 -0.207015 -0.298996 1.004949
1.91578 6.00516 3.44091 -0.111703 -0.391369 -0.851037
0.00000 7.85188 0.68394 0.080930 -0.480563 -0.739655
1.91578 7.85188 2.02538 -0.289202 0.533395 -0.028724
0.00000 9.78944 4.73287 0.172421 -0.289695 0.048164
1.91578 9.78944 3.39507 0.159795 -0.264136 0.006014
0.03804 11.72146 6.05077 -0.002925 -0.010515 0.016896
0.02431 13.84691 10.20274 0.034324 -0.077793 -0.049422
1.92713 11.79104 7.48132 -0.007325 -0.004949 0.010490
1.88491 13.80236 8.81168 -0.030083 -0.057640 0.043264
1.91578 6.00516 8.85954 -0.810380 0.421903 -0.127190
0.00000 7.85188 6.10257 -0.071769 0.320240 -0.227909
1.91578 7.85188 7.44401 0.296663 0.274955 -0.134161
0.00000 9.78944 10.15150 0.427301 -0.309491 0.701852
1.91578 9.78944 8.81370 -0.023625 0.056748 -0.364125
3.73804 11.71798 0.73240 -0.016613 -0.014016 0.009833
3.87917 13.76378 4.67964 0.024270 0.072087 0.025926
5.78631 11.72130 2.05828 0.006108 -0.001616 0.002721
5.81136 13.65648 3.37025 -0.006671 0.031371 -0.016913
3.83155 6.00516 4.68704 -0.033629 0.681190 1.090973
5.74733 6.00516 3.44091 0.129926 -0.194642 -0.767078
3.83155 7.85188 0.68394 -0.107008 0.336438 -0.141435
5.74733 7.85188 2.02538 0.206830 0.458973 -0.088953
3.83155 9.78944 4.73287 -0.151428 -0.551712 0.238087
5.74733 9.78944 3.39507 -0.183587 -0.046714 -0.030343
3.78189 11.78231 6.00556 0.005217 -0.039665 0.024031
3.72647 13.74623 10.25486 -0.016380 -0.049819 -0.080127
5.71862 11.67278 7.26499 0.016657 0.004372 0.006298
5.71233 13.30503 9.03499 0.004280 0.016266 0.039210
3.83155 6.00516 10.10567 0.051894 -0.464824 1.074648
5.74733 6.00516 8.85954 0.833178 0.476252 -0.374166
5.74733 7.85188 7.44401 -0.188093 -0.125379 -0.020053
3.83155 9.78944 10.15150 -0.356641 -0.241367 0.387736
5.74733 9.78944 8.81370 -0.058881 0.359568 -0.702485
2.08768 16.84874 7.93144 0.007092 0.093131 0.115850
3.95729 16.84523 5.42763 -0.018243 0.004690 -0.005596
1.85573 15.21819 7.85238 -0.007738 -0.016769 -0.048068
4.01784 15.22374 5.53319 0.000006 -0.059259 -0.006292
7.51741 15.00114 5.80602 -0.017316 0.033231 0.012072
1.72937 15.15424 2.50430 -0.013635 0.054252 -0.002751
0.08274 15.28634 0.17365 0.025395 0.063906 0.004055
5.83471 15.00968 2.29051 -0.011086 0.004442 -0.005865
3.69827 15.01845 0.51079 -0.001626 0.078403 0.069672
5.78547 11.76795 9.82437 0.002079 -0.091556 -0.027295
-0.13039 4.61256 5.71968 0.011126 -0.012684 -0.010802
1.98890 4.57053 2.56851 -0.002285 0.006292 -0.006077
1.73553 4.52887 8.07642 -0.022177 -0.017028 -0.042465
3.91188 4.94852 5.95438 -0.001421 -0.000978 -0.000730
5.68480 4.54207 2.62187 -0.037892 -0.061869 -0.150728
3.84118 4.64015 0.34218 0.002216 0.029713 0.084635
6.13819 4.51737 8.22865 -0.013118 -0.031778 -0.070748
2.40249 17.48415 6.21398 0.016551 0.000940 -0.025229
3.95645 21.29438 5.07986 -0.007919 -0.014964 -0.000342
2.87056 21.33925 4.92874 -0.007311 0.002449 -0.004168
1.54358 17.18499 5.58779 -0.002920 -0.007145 -0.022275
4.38893 22.28471 4.89361 0.005593 0.011982 -0.005566
2.43212 18.58460 6.23890 -0.000272 0.010020 0.012640
4.39397 20.56584 4.38584 -0.004683 0.017233 0.008393
4.17391 20.99222 6.11186 0.006763 -0.001119 0.005661
0.50945 15.05067 6.53754 0.006724 -0.011925 -0.002369
2.32575 15.25717 1.72196 0.016528 0.002526 -0.023337
7.24483 15.32702 1.01848 -0.024894 0.003915 0.036994
5.61956 15.86617 2.72425 0.000938 -0.009930 0.014153
4.50204 15.05577 1.09508 0.003845 -0.002945 -0.001253
5.74890 11.80521 10.82297 -0.003554 0.041596 0.000656
7.31525 3.80555 5.21595 0.055843 -0.039812 0.011954
2.53730 4.57394 1.74767 -0.003963 -0.016733 0.061926
0.87742 4.38999 7.61440 0.155762 0.026951 -0.048550
3.10821 4.74393 6.48450 0.009925 -0.020477 0.042536
5.08944 4.51317 1.83431 0.068471 0.006304 0.054813
3.92144 3.78490 10.72242 -0.023573 -0.125703 -0.053089
6.35072 4.53228 7.26170 0.048817 -0.026670 0.086632
3.64843 17.30762 9.17612 -0.028431 -0.011842 -0.034041
4.02609 17.44481 3.43147 -0.000362 0.007763 -0.014725
0.42832 17.76359 8.71438 0.027864 -0.019881 -0.026315
5.61100 17.70057 6.25983 0.006841 0.003843 0.004335
-----------------------------------------------------------------------------------
total drift: 0.035298 0.059610 -0.005557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2320026859 eV
energy without entropy= -426.2741476230 energy(sigma->0) = -426.24605100
d Force = 0.2064388E-02[ 0.626E-03, 0.350E-02] d Energy = 0.2138480E-02-0.741E-04
d Force = 0.8053730E+00[ 0.810E+00, 0.801E+00] d Ewald = 0.8053744E+00-0.140E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1814479E-02 (-0.1047098E+00)
number of electron 305.0000116 magnetization
augmentation part -2.5675648 magnetization
free energy = -0.426233816497E+03 energy without entropy= -0.426275803727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3055910E-02 (-0.3380476E-02)
number of electron 305.0000116 magnetization
augmentation part -2.5679425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
0.8618
free energy = -0.426236872407E+03 energy without entropy= -0.426279029768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1480123E-03 (-0.7717054E-04)
number of electron 305.0000116 magnetization
augmentation part -2.5689091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.2654 1.2654
free energy = -0.426236724394E+03 energy without entropy= -0.426278924392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 4) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9070096E-05 (-0.5252570E-04)
number of electron 305.0000116 magnetization
augmentation part -2.5685648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
1.7991 0.9595 0.9595
free energy = -0.426236715324E+03 energy without entropy= -0.426278941888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1099133E-04 (-0.1306324E-04)
number of electron 305.0000116 magnetization
augmentation part -2.5686429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.3353 0.8797 1.0122 1.0122
free energy = -0.426236726315E+03 energy without entropy= -0.426278960287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6962855E-05 (-0.6563915E-05)
number of electron 305.0000116 magnetization
augmentation part -2.5686429 magnetization
free energy = -0.426236733278E+03 energy without entropy= -0.426278982954E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
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71 -39.5544 72 -40.2037 73 -40.2174 74 -39.6240 75 -40.7767
76 -39.9016 77 -95.9649 78 -96.2025 79 -95.8734 80 -95.9121
E-fermi : 0.7458 XC(G=0): -5.7026 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25591.72552-31069.93328 26237.03301 77.29907 230.10233 -61.91529
Hartree 29594.86147-26260.68013 29599.70454 46.16793 61.74906 -49.46980
E(xc) -1156.98829 -1154.91090 -1153.97475 0.11791 0.67968 0.10124
Local -59367.18280 53271.73830-59884.69957 -113.31843 -250.88678 117.52868
n-local 1434.37425 1430.11000 1427.00262 0.54536 3.87015 -2.01679
augment -204.53572 -210.37626 -210.94758 -0.30712 -2.32859 0.94981
Kinetic 3991.48129 3853.02806 3860.36685 -11.30267 -44.06328 -4.57311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.0962030 -11.6637322 3.8456042 -0.7979582 -0.8774301 0.6047424
in kB 9.9761268 -8.8849319 2.9294167 -0.6078504 -0.6683887 0.4606669
external PRESSURE = 1.3402039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.599E+01 0.175E+03 0.378E+02 0.656E+01 -.183E+03 -.414E+02 -.603E+00 0.726E+01 0.370E+01 0.119E-03 0.497E-03 0.555E-03
-.757E+01 0.970E+02 0.585E+02 0.936E+01 -.971E+02 -.661E+02 -.171E+01 0.739E-01 0.762E+01 -.334E-03 -.107E-03 -.124E-02
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.218E+01 -.664E+00 -.188E+01 -.481E-02 -.145E-02 -.303E-02
-.101E+01 -.758E+03 0.172E+03 0.619E+00 0.759E+03 -.175E+03 0.398E+00 -.123E+01 0.265E+01 -.680E-03 -.143E-02 -.153E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.237E+01 -.123E+01 -.122E+01 0.301E-02 -.234E-02 -.664E-03
-.128E+03 -.729E+03 -.414E+02 0.130E+03 0.730E+03 0.427E+02 -.242E+01 -.110E+01 -.134E+01 0.169E-02 0.858E-03 0.188E-02
-----------------------------------------------------------------------------------------------
0.706E+01 -.503E+02 0.450E+02 -.114E-12 0.398E-11 0.426E-12 -.699E+01 0.504E+02 -.450E+02 -.238E-01 -.323E-01 -.409E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11562 11.77967 0.68691 -0.004170 0.035887 0.016233
0.01883 13.69035 4.78001 0.051597 0.006392 0.008187
1.91203 11.77347 2.17125 0.006468 -0.025810 -0.002920
1.91320 13.78581 3.42136 -0.050010 -0.020593 -0.004213
0.00000 6.00516 4.68704 -0.209737 -0.303965 0.985698
1.91578 6.00516 3.44091 -0.120798 -0.378846 -0.841713
0.00000 7.85188 0.68394 0.080559 -0.478702 -0.738460
1.91578 7.85188 2.02538 -0.288215 0.532636 -0.029667
0.00000 9.78944 4.73287 0.173137 -0.286305 0.050535
1.91578 9.78944 3.39507 0.157948 -0.268333 0.008329
0.03829 11.72210 6.05087 -0.007017 -0.019249 0.014196
0.02453 13.84526 10.20220 0.029081 -0.018701 -0.007920
1.92686 11.79189 7.48113 0.001190 -0.020976 0.011963
1.88446 13.80147 8.81237 -0.025436 -0.020259 0.006386
1.91578 6.00516 8.85954 -0.809574 0.384935 -0.139229
0.00000 7.85188 6.10257 -0.074258 0.316745 -0.225639
1.91578 7.85188 7.44401 0.298430 0.274977 -0.135506
0.00000 9.78944 10.15150 0.427870 -0.307223 0.703805
1.91578 9.78944 8.81370 -0.025375 0.060884 -0.366527
3.73773 11.71715 0.73304 -0.017455 -0.005055 0.004830
3.87874 13.76441 4.67964 0.033783 0.058467 0.028118
5.78629 11.72028 2.05923 0.008543 0.017806 -0.007985
5.81198 13.65685 3.37029 -0.023677 0.022518 -0.010959
3.83155 6.00516 4.68704 -0.035481 0.677465 1.086321
5.74733 6.00516 3.44091 0.127281 -0.223722 -0.799539
3.83155 7.85188 0.68394 -0.107775 0.332934 -0.139479
5.74733 7.85188 2.02538 0.205935 0.461573 -0.085718
3.83155 9.78944 4.73287 -0.151231 -0.558040 0.234392
5.74733 9.78944 3.39507 -0.182581 -0.054545 -0.026343
3.78237 11.78084 6.00564 0.003715 -0.016070 0.025504
3.72606 13.74627 10.25377 -0.007411 -0.034623 -0.037063
5.71921 11.67297 7.26545 0.013428 0.006082 0.007699
5.71277 13.30532 9.03590 -0.000590 -0.000562 0.030573
3.83155 6.00516 10.10567 0.054828 -0.526530 1.121081
5.74733 6.00516 8.85954 0.826761 0.464073 -0.370928
5.74733 7.85188 7.44401 -0.187220 -0.124066 -0.022095
3.83155 9.78944 10.15150 -0.356705 -0.244105 0.386160
5.74733 9.78944 8.81370 -0.057576 0.358451 -0.700805
2.08785 16.84920 7.93273 -0.007198 0.072175 0.062989
3.95783 16.84474 5.42774 -0.038965 0.050536 0.003487
1.85551 15.21829 7.85133 -0.007018 -0.040370 -0.017229
4.01726 15.22432 5.53346 0.005026 -0.094817 -0.007911
7.51740 15.00163 5.80628 -0.018154 0.022269 0.004622
1.72943 15.15535 2.50431 -0.006805 0.028878 0.004362
0.08273 15.28661 0.17354 0.013668 0.024268 -0.002548
5.83431 15.00971 2.29134 -0.004127 0.012026 -0.014771
3.69851 15.01873 0.51150 -0.038993 0.052566 0.017469
5.78517 11.76779 9.82559 0.000892 -0.081458 -0.061288
-0.13098 4.61162 5.71630 0.020649 -0.026568 0.025394
1.98525 4.57083 2.56868 -0.037620 0.006625 0.056059
1.73871 4.52714 8.07436 0.056888 0.041370 0.012178
3.91124 4.94774 5.95305 0.002829 -0.005356 0.008597
5.68334 4.54431 2.61529 0.060192 -0.020495 0.009422
3.84282 4.63635 0.34485 0.006223 -0.048181 -0.049702
6.13219 4.51598 8.22809 -0.029190 -0.016289 0.037243
2.40205 17.48429 6.21404 0.036681 -0.011765 -0.014507
3.95622 21.29462 5.07991 -0.006017 0.002401 0.006064
2.87036 21.33957 4.92897 -0.008769 0.001803 -0.004345
1.54358 17.18479 5.58761 -0.005470 -0.006005 -0.021661
4.38867 22.28532 4.89372 0.001798 0.003614 -0.004361
2.43215 18.58454 6.23948 -0.001606 0.015100 0.009087
4.39372 20.56656 4.38593 -0.000685 0.009253 0.001587
4.17394 20.99264 6.11192 0.006101 -0.001782 0.004528
0.50980 15.05069 6.53762 0.008049 -0.009671 -0.001964
2.32595 15.25740 1.72158 0.010782 0.001438 -0.014339
7.24439 15.32744 1.01878 -0.012148 -0.001988 0.014056
5.61975 15.86669 2.72453 -0.000065 -0.013283 0.014293
4.50175 15.05571 1.09468 0.036078 -0.002301 0.022065
5.74888 11.80566 10.82338 -0.004903 0.040825 0.027116
7.31862 3.80100 5.21652 0.056679 -0.020242 0.005484
2.53742 4.57437 1.75270 0.041193 -0.028908 -0.013656
0.88623 4.39475 7.60448 0.071507 0.002748 -0.095000
3.10960 4.74258 6.48622 0.010654 -0.016816 0.039103
5.09319 4.51840 1.82785 -0.024970 -0.001353 -0.063192
3.91500 3.77862 10.72055 -0.033698 0.028737 0.028300
6.35285 4.53225 7.26583 0.066222 -0.033451 -0.023906
3.64774 17.30753 9.17525 -0.003561 -0.006088 -0.011343
4.02579 17.44473 3.43152 0.002313 0.006440 -0.014351
0.42856 17.76337 8.71389 0.013661 -0.012203 -0.016476
5.61145 17.70096 6.26001 0.003619 0.000770 0.001744
-----------------------------------------------------------------------------------
total drift: 0.039768 0.063079 0.002815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2367332783 eV
energy without entropy= -426.2789829536 energy(sigma->0) = -426.25081650
d Force = 0.4651249E-02[ 0.270E-02, 0.661E-02] d Energy = 0.4730592E-02-0.793E-04
d Force = 0.5200397E+01[ 0.521E+01, 0.519E+01] d Ewald = 0.5200370E+01 0.266E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004731 1 .order -0.004651 -0.006606 -0.002696
(g-gl).g = 0.122E-01 g.g = 0.116E-01 gl.gl = 0.139E-01
g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho = 0.142E-02
gamma = 0.88205
trial = 0.51283
opt step = 0.80941 (harmonic = 0.86639) maximal distance =0.01391154
next E = -426.237528 (d E = -0.00553)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7798226E-05 (-0.3508329E-01)
number of electron 305.0000119 magnetization
augmentation part -2.5682571 magnetization
free energy = -0.426236734114E+03 energy without entropy= -0.426278885774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1029427E-02 (-0.1135620E-02)
number of electron 305.0000119 magnetization
augmentation part -2.5684716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
free energy = -0.426237763541E+03 energy without entropy= -0.426280012636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4762268E-04 (-0.2500195E-04)
number of electron 305.0000119 magnetization
augmentation part -2.5690111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
free energy = -0.426237715918E+03 energy without entropy= -0.426279987981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3550304E-06 (-0.1733263E-04)
number of electron 305.0000119 magnetization
augmentation part -2.5687798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
1.8090 0.9676 0.9676
free energy = -0.426237716273E+03 energy without entropy= -0.426280005980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 5) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4949707E-05 (-0.4125581E-05)
number of electron 305.0000119 magnetization
augmentation part -2.5687798 magnetization
free energy = -0.426237721223E+03 energy without entropy= -0.426280013118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6778 2 -88.8499 3 -88.4485 4 -88.7779 5 -89.2003
6 -89.0751 7 -88.4121 8 -88.5782 9 -88.6583 10 -88.5449
11 -88.5570 12 -88.8388 13 -88.7986 14 -89.2246 15 -89.4198
16 -88.7266 17 -88.7395 18 -88.5887 19 -88.7001 20 -88.7039
21 -89.1558 22 -88.7236 23 -89.1330 24 -89.7517 25 -89.0785
26 -88.6567 27 -88.6161 28 -88.6397 29 -88.6630 30 -88.6201
31 -89.0422 32 -88.5915 33 -88.8441 34 -89.3128 35 -89.3627
36 -88.6406 37 -88.6511 38 -88.7151 39 -90.4783 40 -90.4755
41 -76.4948 42 -76.2555 43 -75.6770 44 -75.4287 45 -75.5098
46 -76.5771 47 -75.9422 48 -76.4152 49 -76.6047 50 -75.7404
51 -76.4331 52 -76.5381 53 -75.7890 54 -76.7069 55 -76.1776
56 -54.0401 57 -53.0943 58 -36.6526 59 -37.8538 60 -36.6340
61 -37.8820 62 -36.5970 63 -36.6339 64 -39.6459 65 -39.0685
66 -39.3186 67 -40.3986 68 -39.5802 69 -40.3415 70 -40.6896
71 -39.5665 72 -40.2189 73 -40.2162 74 -39.6385 75 -40.7414
76 -39.9206 77 -95.9686 78 -96.2005 79 -95.8733 80 -95.9106
E-fermi : 0.7435 XC(G=0): -5.7032 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9707 2.00000
2 -20.9125 2.00000
3 -20.8741 2.00000
4 -20.8557 2.00000
5 -20.7472 2.00000
6 -20.5731 2.00000
7 -20.5087 2.00000
8 -20.3969 2.00000
9 -20.2788 2.00000
10 -20.2126 2.00000
11 -20.0338 2.00000
12 -19.9755 2.00000
13 -19.9436 2.00000
14 -19.8466 2.00000
15 -19.6334 2.00000
16 -16.3534 2.00000
17 -16.1852 2.00000
18 -15.6726 2.00000
19 -15.5780 2.00000
20 -13.0647 2.00000
21 -12.0241 2.00000
22 -11.1068 2.00000
23 -10.6833 2.00000
24 -10.6242 2.00000
25 -10.3531 2.00000
26 -10.1252 2.00000
27 -9.9742 2.00000
28 -9.8183 2.00000
29 -9.7475 2.00000
30 -9.4921 2.00000
31 -9.4521 2.00000
32 -9.3372 2.00000
33 -9.2665 2.00000
34 -9.1485 2.00000
35 -9.1140 2.00000
36 -9.0715 2.00000
37 -8.9872 2.00000
38 -8.9701 2.00000
39 -8.8542 2.00000
40 -8.6194 2.00000
41 -8.5213 2.00000
42 -8.4617 2.00000
43 -8.4056 2.00000
44 -8.3631 2.00000
45 -8.2166 2.00000
46 -8.0800 2.00000
47 -7.7423 2.00000
48 -7.7011 2.00000
49 -7.6710 2.00000
50 -7.4787 2.00000
51 -7.3429 2.00000
52 -7.2954 2.00000
53 -7.2100 2.00000
54 -7.0250 2.00000
55 -6.7655 2.00000
56 -6.6415 2.00000
57 -6.5822 2.00000
58 -6.5433 2.00000
59 -6.5137 2.00000
60 -6.4395 2.00000
61 -6.2731 2.00000
62 -6.1958 2.00000
63 -6.0467 2.00000
64 -5.9562 2.00000
65 -5.9128 2.00000
66 -5.8406 2.00000
67 -5.7944 2.00000
68 -5.6760 2.00000
69 -5.6167 2.00000
70 -5.5591 2.00000
71 -5.4873 2.00000
72 -5.3239 2.00000
73 -5.2515 2.00000
74 -5.1965 2.00000
75 -5.1398 2.00000
76 -5.0611 2.00000
77 -4.9499 2.00000
78 -4.8375 2.00000
79 -4.7674 2.00000
80 -4.7302 2.00000
81 -4.6404 2.00000
82 -4.5785 2.00000
83 -4.5147 2.00000
84 -4.4843 2.00000
85 -4.4450 2.00000
86 -4.4206 2.00000
87 -4.4003 2.00000
88 -4.3599 2.00000
89 -4.3492 2.00000
90 -4.2898 2.00000
91 -4.2446 2.00000
92 -4.1682 2.00000
93 -4.0960 2.00000
94 -4.0300 2.00000
95 -3.9869 2.00000
96 -3.9661 2.00000
97 -3.8912 2.00000
98 -3.7353 2.00000
99 -3.7001 2.00000
100 -3.6720 2.00000
101 -3.6491 2.00000
102 -3.5678 2.00000
103 -3.5402 2.00000
104 -3.5138 2.00000
105 -3.4691 2.00000
106 -3.4124 2.00000
107 -3.4066 2.00000
108 -3.3705 2.00000
109 -3.3429 2.00000
110 -3.2867 2.00000
111 -3.2293 2.00000
112 -3.0830 2.00000
113 -3.0019 2.00000
114 -2.9160 2.00000
115 -2.8847 2.00000
116 -2.8769 2.00000
117 -2.7881 2.00000
118 -2.7656 2.00000
119 -2.6890 2.00000
120 -2.6785 2.00000
121 -2.6528 2.00000
122 -2.6230 2.00000
123 -2.5799 2.00000
124 -2.5344 2.00000
125 -2.4504 2.00000
126 -2.3192 2.00000
127 -2.2575 2.00000
128 -2.1483 2.00000
129 -1.9417 2.00000
130 -1.7891 2.00000
131 -1.7300 2.00000
132 -1.6690 2.00000
133 -1.6209 2.00000
134 -1.5151 2.00000
135 -1.4448 2.00000
136 -1.3159 2.00000
137 -1.2909 2.00000
138 -1.2103 2.00000
139 -1.1235 2.00000
140 -1.0794 2.00000
141 -1.0414 2.00000
142 -0.9807 2.00000
143 -0.9141 2.00000
144 -0.8293 2.00000
145 -0.7224 2.00000
146 -0.6640 2.00000
147 -0.5492 2.00000
148 -0.3382 2.00000
149 -0.3145 2.00000
150 -0.0793 2.00000
151 0.2795 2.00498
152 0.4988 2.07092
153 0.8943 0.04515
154 0.9812 -0.07049
155 1.1243 -0.02152
156 1.4702 -0.00000
157 1.7092 -0.00000
158 1.7488 -0.00000
159 1.8261 -0.00000
160 1.9304 -0.00000
161 1.9683 -0.00000
162 2.0504 -0.00000
163 2.1359 -0.00000
164 2.1741 -0.00000
165 2.2926 -0.00000
166 2.3800 -0.00000
167 2.4983 -0.00000
168 2.6095 -0.00000
169 2.6561 -0.00000
170 2.7531 -0.00000
171 2.7891 -0.00000
172 2.8930 -0.00000
173 3.0136 -0.00000
174 3.1708 -0.00000
175 3.2223 -0.00000
176 3.2896 -0.00000
177 3.4063 -0.00000
178 3.4710 -0.00000
179 3.5347 -0.00000
180 3.6526 -0.00000
181 3.6825 -0.00000
182 3.7370 -0.00000
183 3.7585 -0.00000
184 3.7676 -0.00000
185 3.8714 -0.00000
186 3.9686 -0.00000
187 4.0090 -0.00000
188 4.0718 -0.00000
189 4.1189 -0.00000
190 4.1289 -0.00000
191 4.1979 -0.00000
192 4.2396 -0.00000
193 4.3570 -0.00000
194 4.3976 -0.00000
195 4.4407 -0.00000
196 4.5434 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.9701 2.00000
2 -20.8962 2.00000
3 -20.8717 2.00000
4 -20.8507 2.00000
5 -20.7733 2.00000
6 -20.5686 2.00000
7 -20.5072 2.00000
8 -20.3925 2.00000
9 -20.2822 2.00000
10 -20.2266 2.00000
11 -20.0334 2.00000
12 -19.9758 2.00000
13 -19.9422 2.00000
14 -19.8330 2.00000
15 -19.6360 2.00000
16 -16.3364 2.00000
17 -16.1925 2.00000
18 -15.7096 2.00000
19 -15.5537 2.00000
20 -13.0651 2.00000
21 -12.0240 2.00000
22 -10.6842 2.00000
23 -10.6669 2.00000
24 -10.5390 2.00000
25 -10.2925 2.00000
26 -10.2414 2.00000
27 -10.0772 2.00000
28 -9.9560 2.00000
29 -9.7774 2.00000
30 -9.6984 2.00000
31 -9.5306 2.00000
32 -9.4598 2.00000
33 -9.3559 2.00000
34 -9.2608 2.00000
35 -9.2203 2.00000
36 -9.1919 2.00000
37 -9.0573 2.00000
38 -8.9543 2.00000
39 -8.8983 2.00000
40 -8.8007 2.00000
41 -8.6105 2.00000
42 -8.5587 2.00000
43 -8.4586 2.00000
44 -8.3204 2.00000
45 -8.1190 2.00000
46 -8.0332 2.00000
47 -7.8759 2.00000
48 -7.6228 2.00000
49 -7.4780 2.00000
50 -7.4663 2.00000
51 -7.3968 2.00000
52 -7.2803 2.00000
53 -7.0815 2.00000
54 -7.0513 2.00000
55 -6.7836 2.00000
56 -6.7117 2.00000
57 -6.5283 2.00000
58 -6.3950 2.00000
59 -6.3457 2.00000
60 -6.1148 2.00000
61 -6.0946 2.00000
62 -5.9887 2.00000
63 -5.9589 2.00000
64 -5.8243 2.00000
65 -5.7423 2.00000
66 -5.5855 2.00000
67 -5.5597 2.00000
68 -5.5246 2.00000
69 -5.4379 2.00000
70 -5.3878 2.00000
71 -5.3163 2.00000
72 -5.2816 2.00000
73 -5.1118 2.00000
74 -5.0395 2.00000
75 -4.8959 2.00000
76 -4.8476 2.00000
77 -4.8013 2.00000
78 -4.7286 2.00000
79 -4.7260 2.00000
80 -4.6527 2.00000
81 -4.6280 2.00000
82 -4.5702 2.00000
83 -4.4735 2.00000
84 -4.4515 2.00000
85 -4.4433 2.00000
86 -4.4207 2.00000
87 -4.4080 2.00000
88 -4.3389 2.00000
89 -4.3060 2.00000
90 -4.2968 2.00000
91 -4.2275 2.00000
92 -4.1795 2.00000
93 -4.1101 2.00000
94 -4.0756 2.00000
95 -4.0369 2.00000
96 -4.0009 2.00000
97 -3.9115 2.00000
98 -3.8848 2.00000
99 -3.8480 2.00000
100 -3.7576 2.00000
101 -3.7255 2.00000
102 -3.6981 2.00000
103 -3.6650 2.00000
104 -3.5993 2.00000
105 -3.5103 2.00000
106 -3.4859 2.00000
107 -3.4354 2.00000
108 -3.3798 2.00000
109 -3.3195 2.00000
110 -3.3063 2.00000
111 -3.2185 2.00000
112 -3.1295 2.00000
113 -3.0618 2.00000
114 -3.0200 2.00000
115 -2.9829 2.00000
116 -2.8736 2.00000
117 -2.8544 2.00000
118 -2.8248 2.00000
119 -2.7897 2.00000
120 -2.6300 2.00000
121 -2.5832 2.00000
122 -2.5658 2.00000
123 -2.5169 2.00000
124 -2.4596 2.00000
125 -2.4289 2.00000
126 -2.4088 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25588.78033-31067.47661 26234.50688 77.73935 230.43942 -61.37508
Hartree 29591.58979-26257.43100 29596.50316 46.33622 61.91483 -49.34402
E(xc) -1156.98875 -1154.90111 -1153.96905 0.11875 0.67942 0.10050
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 13.2514275 -11.9280176 3.9401549 -0.8034275 -0.9231302 0.6729844
in kB 10.0943702 -9.0862532 3.0014413 -0.6120167 -0.7032011 0.5126507
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.525E+02 -.643E+02 0.111E+02 -.580E+02 0.646E+02 -.119E+02 0.542E+01 -.239E+00 0.766E+00 0.411E-04 0.258E-03 -.774E-05
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0.891E+01 -.152E+03 0.308E+01 -.881E+01 0.158E+03 -.298E+01 -.107E+00 -.545E+01 -.917E-01 0.294E-04 -.139E-03 0.378E-03
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0.312E+02 -.891E+02 -.553E+02 -.351E+02 0.896E+02 0.621E+02 0.392E+01 -.540E+00 -.685E+01 -.442E-03 -.321E-03 0.392E-03
0.234E+01 -.153E+03 -.248E+02 -.403E+01 0.160E+03 0.281E+02 0.169E+01 -.699E+01 -.331E+01 0.843E-04 -.519E-03 -.268E-03
-.502E+02 -.757E+02 -.286E+02 0.563E+02 0.762E+02 0.331E+02 -.605E+01 -.465E+00 -.449E+01 0.216E-04 -.226E-03 -.302E-03
0.234E+01 -.220E+00 -.706E+02 -.260E+01 0.432E+00 0.775E+02 0.255E+00 -.172E+00 -.679E+01 0.679E-04 0.130E-03 0.245E-03
0.158E+02 0.174E+03 0.415E+02 -.175E+02 -.181E+03 -.456E+02 0.177E+01 0.691E+01 0.402E+01 0.105E-03 -.892E-03 -.463E-03
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0.566E+02 0.110E+03 0.239E+02 -.635E+02 -.112E+03 -.279E+02 0.691E+01 0.127E+01 0.393E+01 0.890E-03 0.266E-03 0.179E-03
0.531E+02 0.108E+03 -.358E+02 -.594E+02 -.110E+03 0.403E+02 0.631E+01 0.181E+01 -.447E+01 -.878E-03 0.126E-03 -.356E-06
0.280E+02 0.101E+03 0.572E+02 -.327E+02 -.102E+03 -.637E+02 0.466E+01 0.409E+00 0.639E+01 -.131E-02 0.787E-03 -.509E-03
-.554E+01 0.175E+03 0.378E+02 0.606E+01 -.182E+03 -.414E+02 -.558E+00 0.720E+01 0.368E+01 -.223E-03 -.188E-04 -.810E-03
-.809E+01 0.969E+02 0.586E+02 0.993E+01 -.970E+02 -.663E+02 -.176E+01 0.675E-01 0.766E+01 0.316E-03 0.346E-03 0.337E-03
-.118E+03 -.726E+03 -.143E+03 0.120E+03 0.727E+03 0.145E+03 -.217E+01 -.660E+00 -.187E+01 -.138E-02 -.159E-02 -.779E-04
-.101E+01 -.758E+03 0.172E+03 0.611E+00 0.759E+03 -.175E+03 0.402E+00 -.123E+01 0.265E+01 0.443E-03 -.189E-02 -.186E-02
0.122E+03 -.767E+03 -.114E+03 -.124E+03 0.768E+03 0.115E+03 0.236E+01 -.123E+01 -.121E+01 0.909E-03 -.156E-02 0.126E-02
-.128E+03 -.729E+03 -.414E+02 0.130E+03 0.730E+03 0.427E+02 -.242E+01 -.110E+01 -.134E+01 0.759E-03 -.117E-02 0.256E-02
-----------------------------------------------------------------------------------------------
0.656E+01 -.505E+02 0.448E+02 0.000E+00 -.909E-12 -.114E-12 -.653E+01 0.506E+02 -.448E+02 0.164E-02 0.447E-02 0.677E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11588 11.78023 0.68682 -0.009323 0.025166 0.019182
0.01854 13.69041 4.78009 0.056674 0.013508 0.010977
1.91164 11.77323 2.17149 0.010983 -0.022455 -0.005774
1.91297 13.78559 3.42125 -0.050870 -0.004346 -0.009200
0.00000 6.00516 4.68704 -0.210999 -0.306931 0.974969
1.91578 6.00516 3.44091 -0.125807 -0.371145 -0.835934
0.00000 7.85188 0.68394 0.080465 -0.477511 -0.737647
1.91578 7.85188 2.02538 -0.287573 0.532264 -0.029965
0.00000 9.78944 4.73287 0.173651 -0.284330 0.052045
1.91578 9.78944 3.39507 0.156811 -0.270751 0.009761
0.03843 11.72247 6.05093 -0.009324 -0.024171 0.012832
0.02465 13.84431 10.20189 0.027577 0.017221 0.015354
1.92670 11.79239 7.48102 0.005868 -0.028877 0.011269
1.88420 13.80095 8.81276 -0.020214 0.001519 -0.012219
1.91578 6.00516 8.85954 -0.808906 0.364582 -0.145539
0.00000 7.85188 6.10257 -0.075622 0.314937 -0.224131
1.91578 7.85188 7.44401 0.299516 0.275131 -0.136105
0.00000 9.78944 10.15150 0.428304 -0.305859 0.705064
1.91578 9.78944 8.81370 -0.026314 0.063380 -0.367744
3.73754 11.71666 0.73342 -0.016536 0.001473 0.002639
3.87848 13.76478 4.67964 0.039350 0.050647 0.029271
5.78627 11.71970 2.05978 0.009965 0.029143 -0.014040
5.81234 13.65706 3.37031 -0.034560 0.017612 -0.007221
3.83155 6.00516 4.68704 -0.036734 0.675630 1.083806
5.74733 6.00516 3.44091 0.125508 -0.240545 -0.818432
3.83155 7.85188 0.68394 -0.108166 0.331064 -0.138233
5.74733 7.85188 2.02538 0.205512 0.463225 -0.083825
3.83155 9.78944 4.73287 -0.151056 -0.561560 0.232330
5.74733 9.78944 3.39507 -0.181774 -0.059075 -0.023880
3.78264 11.77998 6.00568 0.001225 -0.003091 0.027751
3.72582 13.74630 10.25313 -0.002105 -0.026174 -0.012302
5.71955 11.67308 7.26571 0.011864 0.005102 0.008854
5.71302 13.30549 9.03642 -0.005177 -0.010143 0.024172
3.83155 6.00516 10.10567 0.056602 -0.560954 1.147131
5.74733 6.00516 8.85954 0.822996 0.457521 -0.368669
5.74733 7.85188 7.44401 -0.186593 -0.123218 -0.023116
3.83155 9.78944 10.15150 -0.356667 -0.245549 0.385454
5.74733 9.78944 8.81370 -0.056734 0.357881 -0.699710
2.08795 16.84947 7.93348 -0.015230 0.059874 0.031996
3.95815 16.84446 5.42781 -0.051483 0.076830 0.008191
1.85538 15.21835 7.85072 -0.006937 -0.052681 -0.002081
4.01693 15.22466 5.53362 0.006610 -0.114872 -0.008440
7.51740 15.00191 5.80643 -0.017793 0.016958 0.001419
1.72947 15.15599 2.50432 -0.001606 0.015266 0.007843
0.08272 15.28676 0.17348 0.005587 0.001340 -0.004004
5.83409 15.00973 2.29182 -0.000602 0.016750 -0.018784
3.69866 15.01889 0.51191 -0.060001 0.039532 -0.009967
5.78500 11.76769 9.82629 0.000044 -0.075854 -0.079153
-0.13133 4.61107 5.71435 0.024866 -0.036332 0.043686
1.98314 4.57101 2.56878 -0.062419 0.004530 0.092865
1.74054 4.52614 8.07317 0.104388 0.071052 0.041639
3.91088 4.94729 5.95228 0.004384 -0.009222 0.012916
5.68251 4.54560 2.61149 0.114279 -0.001701 0.092061
3.84376 4.63415 0.34639 0.008172 -0.095860 -0.129937
6.12873 4.51517 8.22777 -0.042410 -0.011283 0.100027
2.40180 17.48438 6.21408 0.047896 -0.018410 -0.008215
3.95609 21.29476 5.07993 -0.004890 0.012441 0.009897
2.87025 21.33976 4.92911 -0.009569 0.001525 -0.004307
1.54359 17.18468 5.58751 -0.007059 -0.005329 -0.021352
4.38852 22.28567 4.89378 -0.000269 -0.001011 -0.003535
2.43217 18.58450 6.23982 -0.002307 0.018394 0.007124
4.39357 20.56698 4.38598 0.001700 0.004731 -0.002186
4.17396 20.99288 6.11196 0.005824 -0.002093 0.004078
0.51001 15.05070 6.53766 0.008859 -0.008344 -0.001759
2.32607 15.25753 1.72136 0.007423 0.000838 -0.008672
7.24413 15.32768 1.01896 -0.004059 -0.005319 -0.000036
5.61986 15.86699 2.72469 -0.000596 -0.015091 0.014629
4.50158 15.05568 1.09445 0.054744 -0.001817 0.035730
5.74887 11.80593 10.82361 -0.005626 0.040486 0.042328
7.32056 3.79837 5.21685 0.057559 -0.007162 0.002845
2.53749 4.57462 1.75561 0.068542 -0.035938 -0.058225
0.89133 4.39751 7.59875 0.023910 -0.010471 -0.121612
3.11041 4.74180 6.48721 0.011771 -0.014417 0.037112
5.09535 4.52143 1.82411 -0.077020 -0.005565 -0.129705
3.91128 3.77499 10.71947 -0.038156 0.119640 0.076704
6.35408 4.53223 7.26822 0.077352 -0.037101 -0.087921
3.64735 17.30748 9.17475 0.010456 -0.002644 0.001759
4.02562 17.44469 3.43155 0.003344 0.006047 -0.013458
0.42870 17.76324 8.71361 0.005981 -0.007620 -0.010489
5.61171 17.70118 6.26011 0.002525 -0.000419 -0.000184
-----------------------------------------------------------------------------------
total drift: 0.035361 0.056504 -0.004541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2377212227 eV
energy without entropy= -426.2800131178 energy(sigma->0) = -426.25181852
d Force = 0.9408814E-03[ 0.323E-03, 0.156E-02] d Energy = 0.9879443E-03-0.471E-04
d Force = 0.3014663E+01[ 0.302E+01, 0.301E+01] d Ewald = 0.3014658E+01 0.519E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1356959E-02 (-0.8087219E-01)
number of electron 305.0000125 magnetization
augmentation part -2.5704500 magnetization
free energy = -0.426239073232E+03 energy without entropy= -0.426281311917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2446392E-02 (-0.2698034E-02)
number of electron 305.0000125 magnetization
augmentation part -2.5732457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
0.8797
free energy = -0.426241519624E+03 energy without entropy= -0.426283789504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1034470E-03 (-0.4735869E-04)
number of electron 305.0000125 magnetization
augmentation part -2.5722087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
1.1254 1.6680
free energy = -0.426241416177E+03 energy without entropy= -0.426283710091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9406696E-05 (-0.4570201E-04)
number of electron 305.0000125 magnetization
augmentation part -2.5720339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
1.9428 1.0450 0.7810
free energy = -0.426241406770E+03 energy without entropy= -0.426283722677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.9961390E-05 (-0.1365878E-04)
number of electron 305.0000125 magnetization
augmentation part -2.5723423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
2.2795 0.8792 0.9302 0.9302
free energy = -0.426241416731E+03 energy without entropy= -0.426283727035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 6) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2165249E-05 (-0.5275884E-05)
number of electron 305.0000125 magnetization
augmentation part -2.5723423 magnetization
free energy = -0.426241418897E+03 energy without entropy= -0.426283733342E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.6773 2 -88.8481 3 -88.4478 4 -88.7757 5 -89.1991
6 -89.0697 7 -88.4101 8 -88.5758 9 -88.6582 10 -88.5442
11 -88.5565 12 -88.8404 13 -88.7970 14 -89.2246 15 -89.4189
16 -88.7258 17 -88.7389 18 -88.5869 19 -88.6982 20 -88.7045
21 -89.1505 22 -88.7231 23 -89.1300 24 -89.7483 25 -89.0739
26 -88.6555 27 -88.6135 28 -88.6385 29 -88.6617 30 -88.6181
31 -89.0448 32 -88.5905 33 -88.8460 34 -89.3136 35 -89.3600
36 -88.6394 37 -88.6501 38 -88.7134 39 -90.4832 40 -90.4842
41 -76.4858 42 -76.2577 43 -75.6751 44 -75.4229 45 -75.5060
46 -76.5792 47 -75.9360 48 -76.4147 49 -76.6068 50 -75.7428
51 -76.4380 52 -76.5317 53 -75.7750 54 -76.6978 55 -76.1759
56 -54.0460 57 -53.0968 58 -36.6543 59 -37.8513 60 -36.6349
61 -37.8828 62 -36.5992 63 -36.6362 64 -39.6380 65 -39.0562
66 -39.3094 67 -40.4029 68 -39.5630 69 -40.3220 70 -40.6924
71 -39.5470 72 -40.2102 73 -40.2079 74 -39.5968 75 -40.7519
76 -39.9034 77 -95.9803 78 -96.2045 79 -95.8860 80 -95.9162
E-fermi : 0.7448 XC(G=0): -5.7015 alpha+bet : -5.7982
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9630 2.00000
2 -20.9072 2.00000
3 -20.8690 2.00000
4 -20.8575 2.00000
5 -20.7423 2.00000
6 -20.5704 2.00000
7 -20.4954 2.00000
8 -20.3906 2.00000
9 -20.2787 2.00000
10 -20.1998 2.00000
11 -20.0093 2.00000
12 -19.9730 2.00000
13 -19.9384 2.00000
14 -19.8373 2.00000
15 -19.6227 2.00000
16 -16.3594 2.00000
17 -16.1987 2.00000
18 -15.6768 2.00000
19 -15.5928 2.00000
20 -13.0665 2.00000
21 -12.0259 2.00000
22 -11.1049 2.00000
23 -10.6790 2.00000
24 -10.6207 2.00000
25 -10.3508 2.00000
26 -10.1221 2.00000
27 -9.9711 2.00000
28 -9.8169 2.00000
29 -9.7460 2.00000
30 -9.4916 2.00000
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181 4.0953 -0.00000
182 4.1232 -0.00000
183 4.1980 -0.00000
184 4.2732 -0.00000
185 4.3619 -0.00000
186 4.4010 -0.00000
187 4.4558 -0.00000
188 4.4935 -0.00000
189 4.5256 -0.00000
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192 4.7185 -0.00000
193 4.7568 -0.00000
194 4.7888 -0.00000
195 4.8251 -0.00000
196 4.8780 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.000 -0.001 -0.002 0.000 -0.001 -0.004
26.580 37.094 0.000 -0.001 -0.003 0.000 -0.002 -0.005
0.000 0.000 4.271 0.000 -0.000 7.963 0.000 -0.000
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-0.004 -0.005 -0.000 0.001 7.967 -0.000 0.001 14.865
total augmentation occupancy for first ion, spin component: 1
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0.023 -0.026 -0.006 -0.045 -0.645 0.002 0.015 0.158
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 129.36049 129.36049 129.36049
Ewald 25583.01403-31062.39672 26228.63815 77.52657 231.89936 -61.77737
Hartree 29586.32904-26253.16660 29591.67514 46.44430 62.28285 -49.35735
E(xc) -1156.94068 -1154.83657 -1153.91163 0.11963 0.67627 0.10335
Local -59350.14322 53256.71897-59868.30575 -113.91353 -253.18976 117.18351
n-local 1434.63855 1429.98659 1427.11174 0.50418 3.99809 -2.03624
augment -204.54525 -210.39598 -210.97875 -0.30132 -2.34099 0.96095
Kinetic 3991.45217 3852.54493 3860.02571 -11.25000 -44.11128 -4.47456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1651431 -12.1848856 3.6150865 -0.8701707 -0.7854727 0.6022934
in kB 10.0286425 -9.2819243 2.7538182 -0.6628588 -0.5983395 0.4588013
external PRESSURE = 1.1668455 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.11607 11.78142 0.68701 -0.012860 0.005906 0.017888
0.01910 13.69071 4.78040 0.036812 0.016503 0.011233
1.91128 11.77253 2.17173 0.010336 -0.012710 -0.005943
1.91181 13.78522 3.42093 -0.032060 0.012052 -0.013777
0.00000 6.00516 4.68704 -0.212659 -0.309658 0.966528
1.91578 6.00516 3.44091 -0.134790 -0.343625 -0.814314
0.00000 7.85188 0.68394 0.080543 -0.476006 -0.736746
1.91578 7.85188 2.02538 -0.287350 0.531675 -0.030460
0.00000 9.78944 4.73287 0.173806 -0.282843 0.052497
1.91578 9.78944 3.39507 0.155608 -0.276382 0.012945
0.03847 11.72256 6.05123 -0.006929 -0.023688 0.008067
0.02529 13.84330 10.20172 0.017738 0.048296 0.038497
1.92658 11.79258 7.48106 0.007988 -0.034501 0.011990
1.88350 13.80028 8.81310 -0.011104 0.018378 -0.034681
1.91578 6.00516 8.85954 -0.802740 0.365944 -0.140252
0.00000 7.85188 6.10257 -0.077285 0.311004 -0.221437
1.91578 7.85188 7.44401 0.301181 0.276320 -0.136316
0.00000 9.78944 10.15150 0.428756 -0.302574 0.708531
1.91578 9.78944 8.81370 -0.027814 0.064074 -0.367448
3.73701 11.71603 0.73397 -0.007594 0.008960 -0.003358
3.87880 13.76613 4.68014 0.022805 -0.005110 0.003576
5.78642 11.71939 2.06029 0.008641 0.039540 -0.018392
5.81225 13.65764 3.37021 -0.031244 0.003444 0.003704
3.83155 6.00516 4.68704 -0.038473 0.670735 1.085944
5.74733 6.00516 3.44091 0.126361 -0.247263 -0.830520
3.83155 7.85188 0.68394 -0.108818 0.325648 -0.134262
5.74733 7.85188 2.02538 0.205548 0.465813 -0.080920
3.83155 9.78944 4.73287 -0.150421 -0.565286 0.230906
5.74733 9.78944 3.39507 -0.181100 -0.062521 -0.022963
3.78303 11.77877 6.00620 0.001079 0.015098 0.021394
3.72546 13.74589 10.25206 -0.001388 0.000162 0.032777
5.72021 11.67331 7.26622 0.004442 0.005223 0.008849
5.71327 13.30554 9.03755 -0.004293 -0.025204 0.010363
3.83155 6.00516 10.10567 0.059709 -0.602759 1.176307
5.74733 6.00516 8.85954 0.813323 0.460591 -0.360687
5.74733 7.85188 7.44401 -0.185971 -0.122877 -0.024828
3.83155 9.78944 10.15150 -0.357056 -0.248936 0.383333
5.74733 9.78944 8.81370 -0.054706 0.357073 -0.697179
2.08783 16.85084 7.93504 -0.018237 -0.014189 -0.017605
3.95771 16.84538 5.42804 -0.029049 0.010033 0.002761
1.85509 15.21753 7.84986 -0.001497 -0.008459 0.014457
4.01659 15.22318 5.53369 0.009211 -0.002591 0.012240
7.51709 15.00258 5.80666 -0.007216 0.009267 0.003945
1.72950 15.15712 2.50446 0.007003 -0.002185 0.004679
0.08280 15.28699 0.17332 -0.006167 -0.016994 0.001891
5.83377 15.01004 2.29216 0.003169 0.018388 -0.030564
3.69784 15.01978 0.51230 -0.022071 0.009459 -0.014226
5.78476 11.76628 9.82591 -0.004095 -0.049441 -0.027728
-0.13137 4.60971 5.71242 0.033056 -0.034822 0.073244
1.97921 4.57132 2.57048 -0.004372 -0.017261 0.002334
1.74480 4.52598 8.07225 0.048947 0.062118 0.003956
3.91045 4.94652 5.95146 0.001784 -0.010352 0.017150
5.68329 4.54734 2.60786 0.057904 0.002167 0.026903
3.84519 4.62954 0.34629 -0.006446 0.043505 -0.106282
6.12329 4.51388 8.22902 -0.012748 -0.014165 0.027310
2.40227 17.48418 6.21399 0.014126 -0.004540 0.004761
3.95582 21.29516 5.08013 -0.003391 0.014888 0.008022
2.86993 21.34004 4.92921 -0.007252 0.001560 -0.002811
1.54347 17.18444 5.58702 0.009130 0.000018 -0.007319
4.38830 22.28612 4.89380 -0.002239 -0.003312 -0.002032
2.43215 18.58477 6.24040 -0.001626 0.005726 0.002352
4.39340 20.56763 4.38601 0.001737 0.003300 -0.002595
4.17408 20.99317 6.11208 0.004519 -0.001373 0.003162
0.51043 15.05057 6.53769 0.003468 -0.005555 -0.006521
2.32635 15.25772 1.72092 -0.002216 -0.002206 0.006062
7.24372 15.32792 1.01919 0.009106 -0.009154 -0.021999
5.62001 15.86715 2.72516 -0.002371 -0.008814 0.016451
4.50228 15.05561 1.09474 0.018252 -0.003767 0.011090
5.74876 11.80697 10.82465 -0.003957 0.030361 -0.001919
7.32418 3.79466 5.21735 0.056208 0.000082 -0.005191
2.53875 4.57435 1.75858 0.022060 -0.045458 0.002589
0.89868 4.40108 7.58888 0.067128 -0.009844 -0.098839
3.11171 4.74049 6.48919 0.018888 -0.008348 0.030144
5.09700 4.52545 1.81682 -0.024648 -0.006303 -0.055654
3.90556 3.77207 10.71929 -0.028011 0.042813 0.030668
6.35707 4.53157 7.26999 0.058968 -0.042585 -0.028322
3.64699 17.30737 9.17409 0.029768 0.004045 0.021242
4.02544 17.44473 3.43135 0.003592 0.004005 -0.007165
0.42899 17.76293 8.71305 -0.013998 0.005229 0.001817
5.61210 17.70148 6.26025 -0.004436 -0.005739 -0.003304
-----------------------------------------------------------------------------------
total drift: 0.030593 0.056797 -0.004862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -426.2414188965 eV
energy without entropy= -426.2837333421 energy(sigma->0) = -426.25552371
d Force = 0.3658634E-02[ 0.236E-02, 0.496E-02] d Energy = 0.3697674E-02-0.390E-04
d Force = 0.6555129E+01[ 0.656E+01, 0.655E+01] d Ewald = 0.6555137E+01-0.837E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003698 1 .order -0.003659 -0.004960 -0.002358
(g-gl).g = 0.134E-01 g.g = 0.129E-01 gl.gl = 0.116E-01
g(Force) = 0.129E-01 g(Stress)= 0.000E+00 ortho = 0.109E-02
gamma = 1.15274
trial = 0.35059
opt step = 0.66826 (harmonic = 0.66826) maximal distance =0.01401070
next E = -426.242448 (d E = -0.00473)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.8315311E-03 (-0.6655745E-01)
number of electron 305.0000128 magnetization
augmentation part -2.5735772 magnetization
free energy = -0.426240585200E+03 energy without entropy= -0.426282838771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2025810E-02 (-0.2233318E-02)
number of electron 305.0000128 magnetization
augmentation part -2.5760861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
0.8859
free energy = -0.426242611010E+03 energy without entropy= -0.426284896709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8212501E-04 (-0.3879903E-04)
number of electron 305.0000128 magnetization
augmentation part -2.5751536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
1.1243 1.6700
free energy = -0.426242528885E+03 energy without entropy= -0.426284836076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------