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 18:28:56
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 = 16571.61238687 -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 = 26320.35895726 -25652.73736359
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 -28327.18377583
entropy T*S EENTRO = -0.03050231
eigenvalues EBANDS = -2118.67416768
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 = -31115.24021984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.66240833
PAW double counting = 29654.26028821 -28987.23439691
entropy T*S EENTRO = 0.00116106
eigenvalues EBANDS = -2103.15229525
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 = -2095.03862967
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 = 29461.82214746 -28794.68676127
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 = 29386.28782691 -28719.11704598
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 = 29257.80855397 -28590.59671598
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 (-0.1544992E-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 = 29238.52549216 -28571.31516974
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 = -31144.13232837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.03080124
PAW double counting = 29242.45949016 -28575.25312503
entropy T*S EENTRO = -0.00955095
eigenvalues EBANDS = -2074.80322897
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 (-0.5699958E-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 = 29246.36527012 -28579.16060454
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 = -31148.51853706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.05959800
PAW double counting = 29246.78341614 -28579.57672695
entropy T*S EENTRO = -0.00948459
eigenvalues EBANDS = -2070.44861252
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 = 29247.75486885 -28580.54650141
entropy T*S EENTRO = -0.00958537
eigenvalues EBANDS = -2069.09381736
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) :-0.9241515E-03 (-0.8579083E-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 = -31151.77068355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.07645511
PAW double counting = 29252.62914381 -28585.42120739
entropy T*S EENTRO = -0.00957118
eigenvalues EBANDS = -2067.21607837
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) :-0.4552576E-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 = -31152.86476582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08360463
PAW double counting = 29255.61579374 -28588.40925761
entropy T*S EENTRO = -0.00959333
eigenvalues EBANDS = -2066.12817844
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) :-0.1501119E-03 (-0.3113427E-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 = -31153.12613599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08318263
PAW double counting = 29255.33776677 -28588.13121208
entropy T*S EENTRO = -0.00956567
eigenvalues EBANDS = -2065.86658260
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) :-0.1728964E-03 (-0.8844257E-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 = -31153.39641612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08257470
PAW double counting = 29255.00797150 -28587.80139522
entropy T*S EENTRO = -0.00956984
eigenvalues EBANDS = -2065.59588485
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 = -31153.54130996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08152488
PAW double counting = 29253.12092778 -28585.91374698
entropy T*S EENTRO = -0.00958959
eigenvalues EBANDS = -2065.45065487
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) :-0.6902272E-04 (-0.7251341E-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 = 29252.82979639 -28585.62260455
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) :-0.1909765E-04 (-0.2215790E-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 = -31153.59616365
-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 = -2065.39520678
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) :-0.9830817E-05 (-0.9659843E-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 = -31153.59703245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.08082611
PAW double counting = 29253.05963161 -28585.85249016
entropy T*S EENTRO = -0.00958390
eigenvalues EBANDS = -2065.39429789
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
band No. band energies occupation
1 -21.3676 2.00000
2 -21.1826 2.00000
3 -20.9440 2.00000
4 -20.8495 2.00000
5 -20.7955 2.00000
6 -20.5413 2.00000
7 -20.5287 2.00000
8 -20.2344 2.00000
9 -20.1490 2.00000
10 -19.9528 2.00000
11 -19.6982 2.00000
12 -19.4767 2.00000
13 -19.1161 2.00000
14 -18.6501 2.00000
15 -18.4335 2.00000
16 -16.5789 2.00000
17 -16.4209 2.00000
18 -15.8955 2.00000
19 -15.8162 2.00000
20 -13.2929 2.00000
21 -12.0033 2.00000
22 -11.3765 2.00000
23 -11.0148 2.00000
24 -10.7989 2.00000
25 -10.4856 2.00000
26 -10.3929 2.00000
27 -10.0413 2.00000
28 -9.9548 2.00000
29 -9.8117 2.00000
30 -9.7313 2.00000
31 -9.6581 2.00000
32 -9.5261 2.00000
33 -9.4698 2.00000
34 -9.3343 2.00000
35 -9.2340 2.00000
36 -9.1809 2.00000
37 -9.0292 2.00000
38 -8.8381 2.00000
39 -8.7777 2.00000
40 -8.6592 2.00000
41 -8.5595 2.00000
42 -8.4951 2.00000
43 -8.4738 2.00000
44 -8.2245 2.00000
45 -8.0672 2.00000
46 -7.9235 2.00000
47 -7.8081 2.00000
48 -7.7200 2.00000
49 -7.6536 2.00000
50 -7.4850 2.00000
51 -7.2901 2.00000
52 -7.2190 2.00000
53 -7.1411 2.00000
54 -6.9828 2.00000
55 -6.9308 2.00000
56 -6.8359 2.00000
57 -6.7149 2.00000
58 -6.7012 2.00000
59 -6.5782 2.00000
60 -6.5308 2.00000
61 -6.4492 2.00000
62 -6.3283 2.00000
63 -6.1551 2.00000
64 -6.1274 2.00000
65 -6.0563 2.00000
66 -5.9398 2.00000
67 -5.8943 2.00000
68 -5.8616 2.00000
69 -5.7488 2.00000
70 -5.6602 2.00000
71 -5.5599 2.00000
72 -5.4627 2.00000
73 -5.2900 2.00000
74 -5.2701 2.00000
75 -5.1867 2.00000
76 -5.0914 2.00000
77 -5.0491 2.00000
78 -4.9423 2.00000
79 -4.7853 2.00000
80 -4.7684 2.00000
81 -4.6480 2.00000
82 -4.6070 2.00000
83 -4.5450 2.00000
84 -4.4682 2.00000
85 -4.4518 2.00000
86 -4.4424 2.00000
87 -4.4246 2.00000
88 -4.3969 2.00000
89 -4.3629 2.00000
90 -4.1815 2.00000
91 -4.1572 2.00000
92 -4.0584 2.00000
93 -4.0418 2.00000
94 -3.9624 2.00000
95 -3.9067 2.00000
96 -3.8865 2.00000
97 -3.7783 2.00000
98 -3.7586 2.00000
99 -3.6759 2.00000
100 -3.6642 2.00000
101 -3.6186 2.00000
102 -3.5627 2.00000
103 -3.4698 2.00000
104 -3.4094 2.00000
105 -3.3272 2.00000
106 -3.2729 2.00000
107 -3.2607 2.00000
108 -3.2077 2.00000
109 -3.1603 2.00000
110 -3.1448 2.00000
111 -3.0699 2.00000
112 -3.0432 2.00000
113 -3.0226 2.00000
114 -2.9545 2.00000
115 -2.9299 2.00000
116 -2.9093 2.00000
117 -2.8642 2.00000
118 -2.8106 2.00000
119 -2.7211 2.00000
120 -2.6871 2.00000
121 -2.5853 2.00000
122 -2.5570 2.00000
123 -2.4636 2.00000
124 -2.3853 2.00000
125 -2.2100 2.00000
126 -2.1232 2.00000
127 -2.0860 2.00000
128 -2.0276 2.00000
129 -1.9886 2.00000
130 -1.9166 2.00000
131 -1.7982 2.00000
132 -1.7439 2.00000
133 -1.7300 2.00000
134 -1.6351 2.00000
135 -1.5554 2.00000
136 -1.4381 2.00000
137 -1.4342 2.00000
138 -1.3780 2.00000
139 -1.3522 2.00000
140 -1.2985 2.00000
141 -1.2318 2.00000
142 -1.1495 2.00000
143 -1.0980 2.00000
144 -1.0206 2.00000
145 -0.9239 2.00000
146 -0.8461 2.00000
147 -0.5898 2.00000
148 -0.5393 2.00000
149 -0.4642 2.00000
150 -0.3735 2.00006
151 -0.0409 2.05176
152 0.1089 1.97487
153 0.4216 0.03415
154 0.6367 -0.02525
155 0.7290 -0.00518
156 1.1617 -0.00000
157 1.3232 -0.00000
158 1.3673 -0.00000
159 1.4632 -0.00000
160 1.6142 -0.00000
161 1.6939 -0.00000
162 1.7214 -0.00000
163 1.7973 -0.00000
164 1.8808 -0.00000
165 2.0133 -0.00000
166 2.0579 -0.00000
167 2.2277 -0.00000
168 2.3084 -0.00000
169 2.3143 -0.00000
170 2.4433 -0.00000
171 2.4552 -0.00000
172 2.5482 -0.00000
173 2.6147 -0.00000
174 2.8019 -0.00000
175 2.9496 -0.00000
176 3.0550 -0.00000
177 3.1141 -0.00000
178 3.1860 -0.00000
179 3.2419 -0.00000
180 3.2749 -0.00000
181 3.3603 -0.00000
182 3.4279 -0.00000
183 3.4552 -0.00000
184 3.4865 -0.00000
185 3.5835 -0.00000
186 3.6143 -0.00000
187 3.7277 -0.00000
188 3.8178 -0.00000
189 3.8630 -0.00000
190 3.9279 -0.00000
191 3.9375 -0.00000
192 4.0009 -0.00000
193 4.0964 -0.00000
194 4.1732 -0.00000
195 4.2182 -0.00000
196 4.2955 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3672 2.00000
2 -21.1776 2.00000
3 -20.9297 2.00000
4 -20.8439 2.00000
5 -20.7944 2.00000
6 -20.5491 2.00000
7 -20.5372 2.00000
8 -20.2329 2.00000
9 -20.1356 2.00000
10 -19.9557 2.00000
11 -19.7167 2.00000
12 -19.6292 2.00000
13 -18.8563 2.00000
14 -18.6341 2.00000
15 -18.5536 2.00000
16 -16.5610 2.00000
17 -16.4294 2.00000
18 -15.9349 2.00000
19 -15.7892 2.00000
20 -13.2936 2.00000
21 -12.0032 2.00000
22 -10.9872 2.00000
23 -10.9472 2.00000
24 -10.7855 2.00000
25 -10.4319 2.00000
26 -10.4215 2.00000
27 -10.2112 2.00000
28 -10.0169 2.00000
29 -9.9639 2.00000
30 -9.9134 2.00000
31 -9.7262 2.00000
32 -9.6352 2.00000
33 -9.5315 2.00000
34 -9.4424 2.00000
35 -9.4092 2.00000
36 -9.2937 2.00000
37 -9.1593 2.00000
38 -9.0844 2.00000
39 -8.9536 2.00000
40 -8.7226 2.00000
41 -8.6591 2.00000
42 -8.4772 2.00000
43 -8.3934 2.00000
44 -8.1498 2.00000
45 -7.9540 2.00000
46 -7.8702 2.00000
47 -7.7516 2.00000
48 -7.6514 2.00000
49 -7.5024 2.00000
50 -7.4035 2.00000
51 -7.3223 2.00000
52 -7.2046 2.00000
53 -7.0575 2.00000
54 -6.9986 2.00000
55 -6.8929 2.00000
56 -6.7173 2.00000
57 -6.6609 2.00000
58 -6.5344 2.00000
59 -6.3950 2.00000
60 -6.3324 2.00000
61 -6.2021 2.00000
62 -6.1618 2.00000
63 -5.9410 2.00000
64 -5.9179 2.00000
65 -5.8727 2.00000
66 -5.7814 2.00000
67 -5.7204 2.00000
68 -5.6776 2.00000
69 -5.6161 2.00000
70 -5.4294 2.00000
71 -5.3976 2.00000
72 -5.3482 2.00000
73 -5.2752 2.00000
74 -5.0988 2.00000
75 -5.0168 2.00000
76 -4.9397 2.00000
77 -4.9134 2.00000
78 -4.8983 2.00000
79 -4.7347 2.00000
80 -4.6949 2.00000
81 -4.6665 2.00000
82 -4.5785 2.00000
83 -4.4887 2.00000
84 -4.4794 2.00000
85 -4.4711 2.00000
86 -4.4278 2.00000
87 -4.3992 2.00000
88 -4.3702 2.00000
89 -4.3028 2.00000
90 -4.2606 2.00000
91 -4.2345 2.00000
92 -4.1889 2.00000
93 -4.1326 2.00000
94 -4.0488 2.00000
95 -3.9854 2.00000
96 -3.9300 2.00000
97 -3.8486 2.00000
98 -3.8012 2.00000
99 -3.7536 2.00000
100 -3.7347 2.00000
101 -3.6659 2.00000
102 -3.5942 2.00000
103 -3.5803 2.00000
104 -3.4972 2.00000
105 -3.4666 2.00000
106 -3.3662 2.00000
107 -3.3131 2.00000
108 -3.2680 2.00000
109 -3.2599 2.00000
110 -3.1939 2.00000
111 -3.1527 2.00000
112 -3.1467 2.00000
113 -3.0485 2.00000
114 -3.0204 2.00000
115 -2.9140 2.00000
116 -2.8547 2.00000
117 -2.8461 2.00000
118 -2.7880 2.00000
119 -2.7060 2.00000
120 -2.7013 2.00000
121 -2.6843 2.00000
122 -2.6103 2.00000
123 -2.6010 2.00000
124 -2.5110 2.00000
125 -2.4403 2.00000
126 -2.4047 2.00000
127 -2.3247 2.00000
128 -2.2618 2.00000
129 -2.1696 2.00000
130 -2.1413 2.00000
131 -2.0134 2.00000
132 -1.9601 2.00000
133 -1.8836 2.00000
134 -1.8248 2.00000
135 -1.7943 2.00000
136 -1.7248 2.00000
137 -1.6689 2.00000
138 -1.6029 2.00000
139 -1.5751 2.00000
140 -1.4344 2.00000
141 -1.3857 2.00000
142 -1.2996 2.00000
143 -1.2370 2.00000
144 -1.2030 2.00000
145 -1.1864 2.00000
146 -1.1449 2.00000
147 -0.9824 2.00000
148 -0.8563 2.00000
149 -0.7736 2.00000
150 -0.7078 2.00000
151 -0.5780 2.00000
152 -0.0136 2.06335
153 0.1660 1.74512
154 0.3752 0.21582
155 1.0274 -0.00000
156 1.0876 -0.00000
157 1.2270 -0.00000
158 1.3555 -0.00000
159 1.8001 -0.00000
160 1.9162 -0.00000
161 1.9968 -0.00000
162 2.1141 -0.00000
163 2.1442 -0.00000
164 2.3281 -0.00000
165 2.4374 -0.00000
166 2.5680 -0.00000
167 2.6916 -0.00000
168 2.7852 -0.00000
169 2.8229 -0.00000
170 2.9109 -0.00000
171 2.9728 -0.00000
172 3.0068 -0.00000
173 3.1139 -0.00000
174 3.2040 -0.00000
175 3.2528 -0.00000
176 3.3690 -0.00000
177 3.4052 -0.00000
178 3.4735 -0.00000
179 3.5706 -0.00000
180 3.6590 -0.00000
181 3.6945 -0.00000
182 3.7459 -0.00000
183 3.7910 -0.00000
184 3.9174 -0.00000
185 3.9528 -0.00000
186 3.9663 -0.00000
187 4.0775 -0.00000
188 4.1246 -0.00000
189 4.1925 -0.00000
190 4.2721 -0.00000
191 4.3284 -0.00000
192 4.3804 -0.00000
193 4.4088 -0.00000
194 4.4421 -0.00000
195 4.5065 -0.00000
196 4.5670 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.3675 2.00000
2 -21.1821 2.00000
3 -20.9438 2.00000
4 -20.8492 2.00000
5 -20.7964 2.00000
6 -20.5366 2.00000
7 -20.5325 2.00000
8 -20.2344 2.00000
9 -20.1475 2.00000
10 -19.9536 2.00000
11 -19.6980 2.00000
12 -19.4765 2.00000
13 -19.1158 2.00000
14 -18.6498 2.00000
15 -18.4333 2.00000
16 -16.5783 2.00000
17 -16.4217 2.00000
18 -15.8954 2.00000
19 -15.8161 2.00000
20 -13.2927 2.00000
21 -12.0033 2.00000
22 -11.3641 2.00000
23 -11.0257 2.00000
24 -10.7417 2.00000
25 -10.6032 2.00000
26 -10.4622 2.00000
27 -10.0260 2.00000
28 -9.9546 2.00000
29 -9.8050 2.00000
30 -9.6289 2.00000
31 -9.5754 2.00000
32 -9.4910 2.00000
33 -9.2762 2.00000
34 -9.2540 2.00000
35 -9.2467 2.00000
36 -9.2053 2.00000
37 -9.1441 2.00000
38 -8.8672 2.00000
39 -8.8302 2.00000
40 -8.7370 2.00000
41 -8.6342 2.00000
42 -8.5014 2.00000
43 -8.4454 2.00000
44 -8.4037 2.00000
45 -8.0709 2.00000
46 -7.9333 2.00000
47 -7.8548 2.00000
48 -7.7524 2.00000
49 -7.6183 2.00000
50 -7.5617 2.00000
51 -7.2350 2.00000
52 -7.2287 2.00000
53 -7.1295 2.00000
54 -7.0510 2.00000
55 -6.9427 2.00000
56 -6.7962 2.00000
57 -6.6657 2.00000
58 -6.6262 2.00000
59 -6.4391 2.00000
60 -6.4201 2.00000
61 -6.3069 2.00000
62 -6.2241 2.00000
63 -6.2041 2.00000
64 -6.1421 2.00000
65 -6.0382 2.00000
66 -5.9719 2.00000
67 -5.8400 2.00000
68 -5.7826 2.00000
69 -5.6736 2.00000
70 -5.6081 2.00000
71 -5.5237 2.00000
72 -5.4062 2.00000
73 -5.3503 2.00000
74 -5.2916 2.00000
75 -5.2388 2.00000
76 -5.1651 2.00000
77 -5.1104 2.00000
78 -4.9960 2.00000
79 -4.9477 2.00000
80 -4.7947 2.00000
81 -4.6989 2.00000
82 -4.6963 2.00000
83 -4.6322 2.00000
84 -4.5822 2.00000
85 -4.4680 2.00000
86 -4.4419 2.00000
87 -4.4298 2.00000
88 -4.4189 2.00000
89 -4.3725 2.00000
90 -4.2620 2.00000
91 -4.1406 2.00000
92 -4.0990 2.00000
93 -4.0482 2.00000
94 -3.9846 2.00000
95 -3.9070 2.00000
96 -3.8637 2.00000
97 -3.8387 2.00000
98 -3.7780 2.00000
99 -3.7234 2.00000
100 -3.6892 2.00000
101 -3.6548 2.00000
102 -3.6113 2.00000
103 -3.5179 2.00000
104 -3.4892 2.00000
105 -3.3112 2.00000
106 -3.2807 2.00000
107 -3.2565 2.00000
108 -3.1912 2.00000
109 -3.1174 2.00000
110 -3.0695 2.00000
111 -3.0567 2.00000
112 -3.0054 2.00000
113 -2.9039 2.00000
114 -2.8796 2.00000
115 -2.8528 2.00000
116 -2.7911 2.00000
117 -2.7591 2.00000
118 -2.6952 2.00000
119 -2.6294 2.00000
120 -2.5469 2.00000
121 -2.5027 2.00000
122 -2.4290 2.00000
123 -2.3937 2.00000
124 -2.3537 2.00000
125 -2.2008 2.00000
126 -2.1371 2.00000
127 -2.0892 2.00000
128 -2.0525 2.00000
129 -2.0004 2.00000
130 -1.9083 2.00000
131 -1.8534 2.00000
132 -1.8125 2.00000
133 -1.7387 2.00000
134 -1.7112 2.00000
135 -1.6488 2.00000
136 -1.5550 2.00000
137 -1.4874 2.00000
138 -1.4181 2.00000
139 -1.3742 2.00000
140 -1.3281 2.00000
141 -1.2138 2.00000
142 -1.1376 2.00000
143 -1.0455 2.00000
144 -1.0213 2.00000
145 -0.8699 2.00000
146 -0.8211 2.00000
147 -0.7294 2.00000
148 -0.5678 2.00000
149 -0.4464 2.00001
150 -0.4128 2.00002
151 -0.1922 2.00549
152 0.2683 0.98869
153 0.3465 0.38192
154 0.6366 -0.02528
155 0.8846 -0.00011
156 0.9729 -0.00001
157 1.2824 -0.00000
158 1.5841 -0.00000
159 1.6692 -0.00000
160 1.7660 -0.00000
161 1.8537 -0.00000
162 1.8802 -0.00000
163 2.0022 -0.00000
164 2.0366 -0.00000
165 2.0935 -0.00000
166 2.1452 -0.00000
167 2.1677 -0.00000
168 2.2913 -0.00000
169 2.3337 -0.00000
170 2.3886 -0.00000
171 2.4774 -0.00000
172 2.4832 -0.00000
173 2.5330 -0.00000
174 2.6167 -0.00000
175 2.7070 -0.00000
176 2.7460 -0.00000
177 2.8938 -0.00000
178 2.9274 -0.00000
179 3.0194 -0.00000
180 3.0498 -0.00000
181 3.2485 -0.00000
182 3.4042 -0.00000
183 3.4348 -0.00000
184 3.4796 -0.00000
185 3.5786 -0.00000
186 3.6461 -0.00000
187 3.7162 -0.00000
188 3.7841 -0.00000
189 3.8430 -0.00000
190 3.8787 -0.00000
191 3.9182 -0.00000
192 3.9836 -0.00000
193 4.0724 -0.00000
194 4.1332 -0.00000
195 4.1763 -0.00000
196 4.2248 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -21.3673 2.00000
2 -21.1777 2.00000
3 -20.9297 2.00000
4 -20.8439 2.00000
5 -20.7939 2.00000
6 -20.5480 2.00000
7 -20.5399 2.00000
8 -20.2321 2.00000
9 -20.1348 2.00000
10 -19.9566 2.00000
11 -19.7168 2.00000
12 -19.6293 2.00000
13 -18.8562 2.00000
14 -18.6341 2.00000
15 -18.5537 2.00000
16 -16.5606 2.00000
17 -16.4298 2.00000
18 -15.9354 2.00000
19 -15.7887 2.00000
20 -13.2936 2.00000
21 -12.0032 2.00000
22 -11.0977 2.00000
23 -10.7913 2.00000
24 -10.7070 2.00000
25 -10.4846 2.00000
26 -10.3849 2.00000
27 -10.2794 2.00000
28 -10.1896 2.00000
29 -10.0636 2.00000
30 -9.9397 2.00000
31 -9.7049 2.00000
32 -9.6296 2.00000
33 -9.4736 2.00000
34 -9.3685 2.00000
35 -9.3095 2.00000
36 -9.2044 2.00000
37 -9.0339 2.00000
38 -8.9149 2.00000
39 -8.8840 2.00000
40 -8.8050 2.00000
41 -8.6975 2.00000
42 -8.5872 2.00000
43 -8.5438 2.00000
44 -8.3043 2.00000
45 -7.9692 2.00000
46 -7.8885 2.00000
47 -7.7975 2.00000
48 -7.7405 2.00000
49 -7.4756 2.00000
50 -7.4383 2.00000
51 -7.2982 2.00000
52 -7.1811 2.00000
53 -7.0290 2.00000
54 -6.8949 2.00000
55 -6.7721 2.00000
56 -6.7003 2.00000
57 -6.5745 2.00000
58 -6.5137 2.00000
59 -6.3690 2.00000
60 -6.2958 2.00000
61 -6.2311 2.00000
62 -6.1515 2.00000
63 -6.1144 2.00000
64 -5.9869 2.00000
65 -5.9047 2.00000
66 -5.8011 2.00000
67 -5.6899 2.00000
68 -5.5891 2.00000
69 -5.5642 2.00000
70 -5.4669 2.00000
71 -5.4480 2.00000
72 -5.3366 2.00000
73 -5.2374 2.00000
74 -5.1890 2.00000
75 -5.1385 2.00000
76 -5.0521 2.00000
77 -4.9761 2.00000
78 -4.8904 2.00000
79 -4.8082 2.00000
80 -4.6973 2.00000
81 -4.5861 2.00000
82 -4.5132 2.00000
83 -4.5064 2.00000
84 -4.4490 2.00000
85 -4.4391 2.00000
86 -4.4272 2.00000
87 -4.3960 2.00000
88 -4.3517 2.00000
89 -4.2695 2.00000
90 -4.2301 2.00000
91 -4.2034 2.00000
92 -4.1157 2.00000
93 -4.0515 2.00000
94 -3.9909 2.00000
95 -3.9702 2.00000
96 -3.8796 2.00000
97 -3.8335 2.00000
98 -3.7879 2.00000
99 -3.7170 2.00000
100 -3.6643 2.00000
101 -3.6589 2.00000
102 -3.5719 2.00000
103 -3.5266 2.00000
104 -3.4807 2.00000
105 -3.4013 2.00000
106 -3.3449 2.00000
107 -3.2975 2.00000
108 -3.2434 2.00000
109 -3.2365 2.00000
110 -3.1850 2.00000
111 -3.1340 2.00000
112 -3.1019 2.00000
113 -3.0765 2.00000
114 -3.0455 2.00000
115 -2.9924 2.00000
116 -2.9689 2.00000
117 -2.9025 2.00000
118 -2.8485 2.00000
119 -2.8072 2.00000
120 -2.7903 2.00000
121 -2.6931 2.00000
122 -2.6578 2.00000
123 -2.6461 2.00000
124 -2.5614 2.00000
125 -2.5237 2.00000
126 -2.4658 2.00000
127 -2.3543 2.00000
128 -2.2649 2.00000
129 -2.1531 2.00000
130 -2.1093 2.00000
131 -2.0405 2.00000
132 -2.0243 2.00000
133 -1.9168 2.00000
134 -1.7993 2.00000
135 -1.7537 2.00000
136 -1.7379 2.00000
137 -1.6334 2.00000
138 -1.6112 2.00000
139 -1.5357 2.00000
140 -1.4931 2.00000
141 -1.4746 2.00000
142 -1.3170 2.00000
143 -1.2710 2.00000
144 -1.1969 2.00000
145 -1.1546 2.00000
146 -1.0158 2.00000
147 -0.8961 2.00000
148 -0.8807 2.00000
149 -0.7404 2.00000
150 -0.5396 2.00000
151 -0.4143 2.00002
152 -0.0289 2.05716
153 -0.0019 2.06721
154 0.3334 0.47019
155 1.1213 -0.00000
156 1.4071 -0.00000
157 1.5517 -0.00000
158 1.6321 -0.00000
159 1.6965 -0.00000
160 1.7753 -0.00000
161 1.9395 -0.00000
162 1.9953 -0.00000
163 2.1314 -0.00000
164 2.2435 -0.00000
165 2.2741 -0.00000
166 2.3941 -0.00000
167 2.4517 -0.00000
168 2.4832 -0.00000
169 2.5611 -0.00000
170 2.6979 -0.00000
171 2.8251 -0.00000
172 2.8842 -0.00000
173 2.9259 -0.00000
174 3.0681 -0.00000
175 3.2123 -0.00000
176 3.3343 -0.00000
177 3.3863 -0.00000
178 3.4718 -0.00000
179 3.7028 -0.00000
180 3.7297 -0.00000
181 3.8079 -0.00000
182 3.8883 -0.00000
183 3.8939 -0.00000
184 3.9946 -0.00000
185 4.0192 -0.00000
186 4.0836 -0.00000
187 4.1868 -0.00000
188 4.2243 -0.00000
189 4.2504 -0.00000
190 4.2879 -0.00000
191 4.3483 -0.00000
192 4.4381 -0.00000
193 4.5353 -0.00000
194 4.5584 -0.00000
195 4.6761 -0.00000
196 4.7218 -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
19.090 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
-0.000 -0.000 4.278 0.000 -0.000 7.978 0.000 -0.000
-0.000 -0.000 0.000 4.279 0.000 0.000 7.979 0.001
-0.002 -0.003 -0.000 0.000 4.280 -0.000 0.001 7.981
-0.000 -0.000 7.978 0.000 -0.000 14.885 0.000 -0.000
-0.000 -0.001 0.000 7.979 0.001 0.000 14.889 0.001
-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
5.446 -2.044 0.019 0.153 -0.062 -0.003 -0.045 0.027
-2.044 0.919 -0.012 -0.103 0.082 0.000 0.023 -0.027
0.019 -0.012 2.765 -0.008 0.022 -0.609 0.000 -0.006
0.153 -0.103 -0.008 2.793 0.186 -0.000 -0.619 -0.052
-0.062 0.082 0.022 0.186 2.924 -0.006 -0.053 -0.664
-0.003 0.000 -0.609 -0.000 -0.006 0.142 0.000 0.002
-0.045 0.023 0.000 -0.619 -0.053 0.000 0.147 0.016
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 -46.5983949 17.2459968 0.3300161 -3.4759101 0.7415718
in kB 30.8808550 -35.4966626 13.1372622 0.2513921 -2.6477995 0.5648977
external PRESSURE = 2.8404849 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.210E+02 -.212E+02 0.359E+02 -.209E+02 0.214E+02 -.782E+00 -.427E-01 -.175E+00 0.147E-03 -.846E-04 0.203E-03
-.191E+01 -.493E+02 0.369E+02 0.282E+01 0.485E+02 -.382E+02 -.883E+00 0.790E+00 0.130E+01 0.191E-06 -.143E-03 0.593E-04
0.169E+01 0.245E+02 -.146E+02 -.166E+01 -.246E+02 0.141E+02 -.378E-01 0.703E-01 0.467E+00 -.355E-05 -.103E-03 0.789E-04
-.888E+00 -.508E+02 -.405E+02 0.591E+00 0.511E+02 0.422E+02 0.278E+00 -.366E+00 -.164E+01 -.151E-04 -.192E-03 0.710E-04
-.200E+01 0.169E+03 -.435E+02 0.143E+01 -.167E+03 0.386E+02 0.356E+00 -.473E+01 0.479E+01 -.189E-04 0.515E-03 0.241E-05
0.375E+00 0.168E+03 0.430E+02 -.852E+00 -.165E+03 -.383E+02 -.657E-01 -.506E+01 -.431E+01 -.198E-04 0.374E-03 -.220E-03
-.299E+01 0.228E+03 0.232E+02 0.309E+01 -.226E+03 -.224E+02 -.240E-01 -.146E+01 -.144E+01 0.253E-04 0.399E-04 -.384E-04
0.466E+01 0.185E+03 0.118E+02 -.472E+01 -.185E+03 -.124E+02 0.333E-03 -.104E+00 -.416E-02 -.423E-04 0.186E-03 -.106E-03
-.912E+00 0.107E+03 -.866E+01 0.127E+01 -.107E+03 0.788E+01 -.171E+00 -.317E+00 0.775E+00 0.152E-05 0.889E-04 -.394E-04
-.317E+01 0.110E+03 -.788E+01 0.358E+01 -.110E+03 0.898E+01 -.324E+00 -.776E+00 -.879E+00 0.416E-04 0.873E-04 -.153E-05
-.547E+01 0.278E+02 0.190E+01 0.453E+01 -.270E+02 -.248E+01 0.896E+00 -.797E+00 0.528E+00 -.220E-05 0.285E-05 -.113E-03
-.372E+01 -.862E+02 0.418E+02 0.345E+01 0.858E+02 -.428E+02 0.220E+00 0.444E+00 0.986E+00 0.186E-04 -.241E-03 -.979E-04
-.376E+01 0.236E+02 0.556E+01 0.385E+01 -.238E+02 -.654E+01 -.647E-01 0.115E+00 0.851E+00 -.125E-05 -.420E-04 -.107E-03
-.555E+01 -.500E+02 -.205E+02 0.462E+01 0.478E+02 0.261E+02 0.928E+00 0.229E+01 -.552E+01 0.124E-04 -.390E-03 0.886E-04
0.526E+02 0.192E+03 0.986E+01 -.495E+02 -.186E+03 -.625E+01 -.334E+01 -.705E+01 -.284E+01 -.172E-04 0.125E-04 0.144E-03
-.174E+01 0.177E+03 -.141E+02 0.161E+01 -.177E+03 0.145E+02 0.394E-01 0.651E+00 -.250E+00 -.301E-05 0.201E-03 0.255E-04
-.239E+02 0.183E+03 0.167E+02 0.225E+02 -.184E+03 -.173E+02 0.145E+01 0.475E+00 -.311E+00 -.517E-04 0.166E-03 0.731E-04
-.271E+02 0.142E+03 -.127E+01 0.268E+02 -.143E+03 0.876E+00 0.751E+00 0.242E+00 0.994E+00 0.150E-03 -.213E-03 0.104E-03
-.113E+01 0.118E+03 0.182E+02 0.909E+00 -.119E+03 -.165E+02 0.319E+00 0.385E+00 -.185E+01 -.981E-05 -.611E-04 0.133E-04
0.341E+02 0.292E+02 -.250E+02 -.353E+02 -.287E+02 0.251E+02 0.120E+01 -.560E+00 -.846E-01 -.157E-03 -.845E-04 0.215E-03
0.323E+01 -.327E+02 0.158E+02 -.392E+01 0.301E+02 -.196E+02 0.700E+00 0.258E+01 0.395E+01 -.133E-04 -.329E-03 -.669E-04
-.139E+01 0.293E+02 -.356E+02 0.170E+01 -.293E+02 0.361E+02 -.282E+00 -.913E-01 -.559E+00 0.598E-05 -.955E-04 0.181E-03
-.893E+01 -.507E+02 -.422E+02 0.838E+01 0.485E+02 0.460E+02 0.537E+00 0.228E+01 -.377E+01 0.622E-05 -.255E-03 0.166E-03
-.333E+00 0.140E+03 -.764E+02 0.131E+00 -.140E+03 0.706E+02 0.300E+00 -.242E+01 0.616E+01 0.149E-04 0.290E-03 -.916E-04
-.120E+01 0.168E+03 0.399E+02 0.155E+01 -.165E+03 -.354E+02 0.434E-01 -.479E+01 -.441E+01 0.227E-04 0.353E-03 -.194E-03
0.303E+01 0.193E+03 -.217E+00 -.310E+01 -.193E+03 0.326E+00 -.480E-01 0.466E+00 0.375E+00 -.290E-04 0.100E-03 -.160E-05
-.476E+01 0.188E+03 0.980E+01 0.473E+01 -.188E+03 -.103E+02 0.548E-01 0.233E+00 -.265E-01 0.447E-04 0.165E-03 -.765E-04
0.112E+01 0.131E+03 -.272E+02 -.140E+01 -.131E+03 0.270E+02 0.115E+00 -.279E+00 0.861E+00 -.120E-05 0.102E-03 -.599E-04
0.330E+01 0.110E+03 -.115E+02 -.371E+01 -.110E+03 0.125E+02 0.299E+00 -.125E+00 -.875E+00 -.408E-04 0.755E-04 0.270E-04
0.582E+01 0.242E+02 0.255E+01 -.471E+01 -.246E+02 -.278E+01 -.112E+01 0.360E+00 0.827E-01 0.583E-05 -.598E-04 -.113E-03
0.690E+01 -.925E+02 0.590E+02 -.624E+01 0.904E+02 -.601E+02 -.650E+00 0.210E+01 0.105E+01 -.208E-04 -.198E-03 -.129E-03
0.285E+01 0.154E+02 0.444E+02 -.310E+01 -.158E+02 -.443E+02 0.253E+00 0.308E+00 -.755E-01 -.546E-06 0.239E-04 -.307E-03
0.164E+01 -.203E+03 0.810E+02 -.830E+00 0.202E+03 -.796E+02 -.811E+00 0.324E+00 -.140E+01 0.415E-05 0.417E-03 -.291E-03
-.232E+01 0.189E+03 -.493E+02 0.197E+01 -.187E+03 0.439E+02 0.491E+00 -.456E+01 0.489E+01 -.169E-04 0.837E-04 0.667E-04
-.509E+02 0.194E+03 -.247E+01 0.476E+02 -.190E+03 0.430E+01 0.367E+01 -.613E+01 -.188E+01 0.211E-04 0.137E-03 0.141E-03
0.244E+02 0.188E+03 0.209E+02 -.226E+02 -.188E+03 -.196E+02 -.175E+01 -.432E+00 -.183E+01 0.564E-04 0.153E-03 0.591E-04
0.284E+02 0.138E+03 0.158E+01 -.279E+02 -.138E+03 -.254E+01 -.903E+00 -.218E+00 0.126E+01 -.158E-03 -.173E-03 0.800E-04
0.793E-02 0.168E+03 0.442E+02 0.209E-01 -.170E+03 -.447E+02 -.232E+00 0.238E+01 -.114E+00 0.144E-04 -.339E-03 -.160E-03
0.389E+01 -.401E+03 -.359E+02 -.304E+01 0.402E+03 0.308E+02 -.842E+00 -.268E+00 0.516E+01 0.142E-03 0.506E-03 -.217E-03
-.118E+02 -.393E+03 0.224E+02 0.701E+01 0.392E+03 -.190E+02 0.478E+01 0.114E+01 -.335E+01 0.311E-04 0.328E-03 0.175E-03
0.128E+02 -.290E+03 0.144E+00 -.163E+02 0.282E+03 -.156E+02 0.352E+01 0.691E+01 0.155E+02 0.338E-04 -.619E-04 -.196E-03
-.335E+02 -.276E+03 -.503E+02 0.367E+02 0.268E+03 0.674E+02 -.314E+01 0.802E+01 -.171E+02 0.101E-03 -.117E-03 0.161E-03
0.664E+02 -.374E+03 0.706E+01 -.947E+02 0.396E+03 -.154E+02 0.283E+02 -.223E+02 0.829E+01 -.895E-04 -.292E-03 0.172E-03
0.651E+02 -.458E+03 -.109E+02 -.912E+02 0.480E+03 0.212E+02 0.261E+02 -.221E+02 -.103E+02 0.165E-03 -.863E-03 0.230E-03
-.874E+00 -.497E+03 0.190E+02 0.200E+02 0.524E+03 -.350E+02 -.191E+02 -.270E+02 0.160E+02 -.249E-03 -.987E-03 -.802E-04
-.455E+02 -.392E+03 0.339E+02 0.543E+02 0.381E+03 -.632E+02 -.879E+01 0.109E+02 0.293E+02 -.200E-03 -.223E-03 0.262E-03
0.206E+02 -.436E+03 0.224E+02 -.469E+02 0.457E+03 -.258E+02 0.263E+02 -.219E+02 0.347E+01 0.294E-03 -.590E-03 0.550E-04
0.340E+01 0.376E+02 0.425E+02 -.703E+01 -.542E+02 -.622E+02 0.370E+01 0.167E+02 0.197E+02 0.314E-04 0.369E-03 0.236E-03
-.364E+02 0.567E+03 -.113E+03 0.720E+02 -.577E+03 0.107E+03 -.351E+02 0.134E+02 0.773E+01 -.200E-03 0.949E-03 0.239E-04
0.655E+02 0.563E+03 0.135E+03 -.107E+03 -.571E+03 -.134E+03 0.401E+02 0.108E+02 -.344E+01 0.415E-03 0.524E-03 -.698E-03
0.744E+02 0.550E+03 0.487E+02 -.394E+02 -.557E+03 -.525E+02 -.375E+02 0.945E+01 0.201E+01 0.132E-03 0.259E-03 0.495E-03
-.419E+02 0.558E+03 -.116E+03 0.776E+02 -.565E+03 0.117E+03 -.346E+02 0.892E+01 0.425E+00 0.109E-03 0.440E-03 -.389E-03
-.572E+02 0.564E+03 0.144E+03 0.937E+02 -.573E+03 -.145E+03 -.352E+02 0.124E+02 -.104E+01 -.332E-03 0.410E-03 -.558E-03
-.594E+02 0.570E+03 -.973E+02 0.958E+02 -.579E+03 0.916E+02 -.341E+02 0.126E+02 0.923E+01 -.402E-04 0.199E-03 0.129E-03
-.476E+02 0.554E+03 0.343E+02 0.771E+01 -.565E+03 -.308E+02 0.408E+02 0.142E+02 -.403E+01 -.168E-03 0.366E-03 0.533E-03
0.380E+02 -.411E+03 0.287E+02 -.369E+02 0.410E+03 -.279E+02 -.110E+01 0.939E+00 -.837E+00 -.514E-04 0.264E-03 0.159E-04
-.662E+00 -.258E+03 0.140E+02 0.806E+00 0.258E+03 -.141E+02 -.157E+00 -.787E-01 0.106E+00 -.409E-04 0.679E-03 0.111E-03
0.523E+02 -.650E+02 0.124E+02 -.577E+02 0.654E+02 -.133E+02 0.539E+01 -.353E+00 0.886E+00 -.260E-04 0.169E-03 0.112E-04
0.462E+02 -.896E+02 0.397E+02 -.504E+02 0.882E+02 -.428E+02 0.422E+01 0.137E+01 0.309E+01 0.144E-03 0.317E-04 0.151E-03
-.221E+02 -.855E+02 0.115E+02 0.244E+02 0.904E+02 -.125E+02 -.230E+01 -.492E+01 0.971E+00 0.111E-04 0.143E-03 -.492E-04
0.892E+01 -.150E+03 0.285E+01 -.880E+01 0.156E+03 -.276E+01 -.124E+00 -.544E+01 -.836E-01 0.172E-04 -.992E-04 0.472E-04
-.222E+02 -.472E+02 0.389E+02 0.244E+02 0.435E+02 -.423E+02 -.220E+01 0.374E+01 0.340E+01 -.745E-05 0.155E-03 -.722E-05
-.991E+01 -.600E+02 -.489E+02 0.109E+02 0.585E+02 0.541E+02 -.991E+00 0.143E+01 -.520E+01 -.459E-05 0.130E-03 0.153E-03
-.304E+02 -.570E+02 -.458E+02 0.355E+02 0.576E+02 0.517E+02 -.513E+01 -.592E+00 -.588E+01 -.543E-04 -.490E-04 -.463E-04
-.306E+02 -.856E+02 0.500E+02 0.352E+02 0.867E+02 -.561E+02 -.461E+01 -.108E+01 0.609E+01 -.171E-04 -.144E-03 0.916E-04
0.300E+02 -.860E+02 -.548E+02 -.339E+02 0.865E+02 0.617E+02 0.386E+01 -.520E+00 -.685E+01 -.811E-04 -.159E-03 0.945E-04
0.160E+01 -.151E+03 -.255E+02 -.323E+01 0.158E+03 0.289E+02 0.162E+01 -.698E+01 -.336E+01 -.757E-04 -.313E-04 0.105E-03
-.494E+02 -.735E+02 -.287E+02 0.554E+02 0.740E+02 0.332E+02 -.597E+01 -.431E+00 -.450E+01 0.128E-03 -.884E-04 0.103E-03
-.752E+01 0.360E+01 -.700E+02 0.816E+01 -.350E+01 0.766E+02 -.668E+00 -.754E-01 -.667E+01 0.379E-04 0.134E-04 0.377E-03
0.611E+02 0.131E+03 -.283E+02 -.688E+02 -.134E+03 0.284E+02 0.748E+01 0.331E+01 -.236E+00 -.116E-03 0.886E-04 -.330E-05
-.549E+02 0.135E+03 0.353E+02 0.633E+02 -.139E+03 -.376E+02 -.775E+01 0.355E+01 0.574E+00 0.108E-03 0.397E-04 -.122E-03
0.804E+02 0.122E+03 -.494E+01 -.893E+02 -.125E+03 0.500E+01 0.787E+01 0.325E+01 -.354E+00 0.180E-03 0.140E-03 0.875E-04
0.579E+02 0.131E+03 -.298E+02 -.669E+02 -.134E+03 0.318E+02 0.799E+01 0.317E+01 -.277E+00 0.628E-04 0.980E-04 -.469E-04
0.566E+02 0.133E+03 0.302E+02 -.654E+02 -.136E+03 -.301E+02 0.791E+01 0.339E+01 -.141E+00 -.898E-04 0.245E-04 -.101E-03
0.559E+02 0.134E+03 -.284E+02 -.644E+02 -.138E+03 0.286E+02 0.766E+01 0.335E+01 0.121E+00 -.583E-04 0.537E-04 -.255E-06
-.783E+02 0.119E+03 0.363E+01 0.871E+02 -.123E+03 -.457E+01 -.785E+01 0.304E+01 0.500E+00 -.475E-04 0.949E-04 0.102E-03
-.118E+03 -.711E+03 -.143E+03 0.120E+03 0.712E+03 0.145E+03 -.220E+01 -.688E+00 -.187E+01 0.115E-03 0.251E-03 -.616E-03
-.101E+00 -.741E+03 0.172E+03 -.295E+00 0.742E+03 -.175E+03 0.398E+00 -.127E+01 0.267E+01 0.560E-04 -.932E-04 0.574E-03
0.122E+03 -.753E+03 -.115E+03 -.124E+03 0.754E+03 0.116E+03 0.235E+01 -.128E+01 -.120E+01 0.972E-04 0.354E-03 -.775E-03
-.129E+03 -.711E+03 -.419E+02 0.132E+03 0.713E+03 0.432E+02 -.243E+01 -.112E+01 -.133E+01 -.125E-03 0.116E-04 0.328E-03
-----------------------------------------------------------------------------------------------
0.200E+02 -.136E+02 -.522E+02 0.142E-12 0.125E-11 -.249E-12 -.200E+02 0.137E+02 0.523E+02 0.308E-03 0.386E-02 0.505E-03
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 = -417.7365860520 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 = -0.413535915285E+03 energy without entropy= -0.413552609513E+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 = -0.420374650213E+03 energy without entropy= -0.420344402711E+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 = -0.419657369488E+03 energy without entropy= -0.419632665066E+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 = -0.419604890937E+03 energy without entropy= -0.419598481336E+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 = -0.419585882667E+03 energy without entropy= -0.419570727292E+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= -0.419574722608E+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= -0.419575805013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6160833E-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 = -0.419587106811E+03 energy without entropy= -0.419575770929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7137251E-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 = -0.419587035439E+03 energy without entropy= -0.419575930842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2297211E-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 = -0.419587265160E+03 energy without entropy= -0.419576215189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2455785E-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= -0.419576522426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3116989E-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= -0.419576912739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3125807E-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 = -0.419588135018E+03 energy without entropy= -0.419577171622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3113465E-03 (-0.4482776E-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) :-0.2266937E-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 = -0.419588673058E+03 energy without entropy= -0.419577722267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1798517E-03 (-0.1361985E-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 = -0.419588852910E+03 energy without entropy= -0.419577878521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1234950E-03 (-0.9701342E-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 = -0.419588976405E+03 energy without entropy= -0.419578000025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.8659024E-04 (-0.5801424E-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 = -0.419589062995E+03 energy without entropy= -0.419578072388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3000938E-04 (-0.2410791E-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= -0.419578105329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1765019E-04 (-0.1225532E-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 = -0.419589110655E+03 energy without entropy= -0.419578123072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1815394E-04 (-0.1190835E-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) :-0.3966021E-05 (-0.4239712E-07)
number of electron 305.0000001 magnetization
augmentation part -2.7655210 magnetization
free energy = -0.419589132775E+03 energy without entropy= -0.419578146471E+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
114 -2.8555 2.00000
115 -2.7694 2.00000
116 -2.7428 2.00000
117 -2.7258 2.00000
118 -2.6744 2.00000
119 -2.6498 2.00000
120 -2.5773 2.00000
121 -2.4998 2.00000
122 -2.4039 2.00000
123 -2.3530 2.00000
124 -2.2771 2.00000
125 -2.2309 2.00000
126 -2.0973 2.00000
127 -2.0777 2.00000
128 -2.0028 2.00000
129 -1.8592 2.00000
130 -1.7470 2.00000
131 -1.6948 2.00000
132 -1.6367 2.00000
133 -1.6128 2.00000
134 -1.4633 2.00000
135 -1.3617 2.00000
136 -1.3093 2.00000
137 -1.2273 2.00000
138 -1.1501 2.00000
139 -1.1044 2.00000
140 -1.0519 2.00000
141 -0.9657 2.00000
142 -0.9247 2.00000
143 -0.8522 2.00000
144 -0.7544 2.00000
145 -0.7272 2.00000
146 -0.5402 2.00000
147 -0.3487 2.00000
148 -0.2356 2.00000
149 -0.1927 2.00000
150 -0.0998 2.00003
151 0.2393 2.04705
152 0.4013 1.96963
153 0.7158 0.02379
154 0.9491 -0.01822
155 1.0588 -0.00224
156 1.4526 -0.00000
157 1.6088 -0.00000
158 1.6676 -0.00000
159 1.7687 -0.00000
160 1.9364 -0.00000
161 1.9746 -0.00000
162 2.0129 -0.00000
163 2.0913 -0.00000
164 2.1546 -0.00000
165 2.3059 -0.00000
166 2.3696 -0.00000
167 2.5170 -0.00000
168 2.5899 -0.00000
169 2.6955 -0.00000
170 2.7390 -0.00000
171 2.8028 -0.00000
172 2.8288 -0.00000
173 2.9809 -0.00000
174 3.1100 -0.00000
175 3.1281 -0.00000
176 3.2729 -0.00000
177 3.3866 -0.00000
178 3.4498 -0.00000
179 3.5444 -0.00000
180 3.5771 -0.00000
181 3.6012 -0.00000
182 3.6382 -0.00000
183 3.6832 -0.00000
184 3.7207 -0.00000
185 3.7670 -0.00000
186 3.8742 -0.00000
187 3.9757 -0.00000
188 4.0061 -0.00000
189 4.0985 -0.00000
190 4.1371 -0.00000
191 4.1871 -0.00000
192 4.2571 -0.00000
193 4.3303 -0.00000
194 4.3669 -0.00000
195 4.3910 -0.00000
196 4.5012 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2869 2.00000
2 -21.1056 2.00000
3 -20.9237 2.00000
4 -20.5533 2.00000
5 -20.5018 2.00000
6 -20.3180 2.00000
7 -20.2827 2.00000
8 -20.1081 2.00000
9 -19.9910 2.00000
10 -19.8761 2.00000
11 -19.6970 2.00000
12 -19.6617 2.00000
13 -19.0606 2.00000
14 -18.6809 2.00000
15 -18.6372 2.00000
16 -16.4263 2.00000
17 -16.3023 2.00000
18 -15.8062 2.00000
19 -15.6633 2.00000
20 -13.1587 2.00000
21 -12.0894 2.00000
22 -10.7018 2.00000
23 -10.6640 2.00000
24 -10.5004 2.00000
25 -10.2060 2.00000
26 -10.1618 2.00000
27 -10.0242 2.00000
28 -9.9130 2.00000
29 -9.7063 2.00000
30 -9.6972 2.00000
31 -9.5481 2.00000
32 -9.4738 2.00000
33 -9.4329 2.00000
34 -9.2748 2.00000
35 -9.1880 2.00000
36 -9.1052 2.00000
37 -9.0260 2.00000
38 -8.9699 2.00000
39 -8.7902 2.00000
40 -8.5670 2.00000
41 -8.4306 2.00000
42 -8.2147 2.00000
43 -8.1310 2.00000
44 -7.9549 2.00000
45 -7.8867 2.00000
46 -7.7535 2.00000
47 -7.6349 2.00000
48 -7.4595 2.00000
49 -7.4081 2.00000
50 -7.3719 2.00000
51 -7.1560 2.00000
52 -7.0897 2.00000
53 -7.0714 2.00000
54 -6.8697 2.00000
55 -6.7961 2.00000
56 -6.6484 2.00000
57 -6.4902 2.00000
58 -6.4364 2.00000
59 -6.2274 2.00000
60 -6.1798 2.00000
61 -6.0944 2.00000
62 -6.0168 2.00000
63 -5.7685 2.00000
64 -5.7485 2.00000
65 -5.7187 2.00000
66 -5.6216 2.00000
67 -5.5981 2.00000
68 -5.4861 2.00000
69 -5.4641 2.00000
70 -5.4309 2.00000
71 -5.2076 2.00000
72 -5.1805 2.00000
73 -5.0703 2.00000
74 -4.9643 2.00000
75 -4.9437 2.00000
76 -4.8275 2.00000
77 -4.7900 2.00000
78 -4.7312 2.00000
79 -4.6187 2.00000
80 -4.6061 2.00000
81 -4.5447 2.00000
82 -4.5175 2.00000
83 -4.4844 2.00000
84 -4.4835 2.00000
85 -4.4333 2.00000
86 -4.3617 2.00000
87 -4.3261 2.00000
88 -4.2725 2.00000
89 -4.2528 2.00000
90 -4.1548 2.00000
91 -4.1014 2.00000
92 -4.0685 2.00000
93 -4.0184 2.00000
94 -3.9571 2.00000
95 -3.9190 2.00000
96 -3.9123 2.00000
97 -3.7704 2.00000
98 -3.7482 2.00000
99 -3.6627 2.00000
100 -3.6309 2.00000
101 -3.5716 2.00000
102 -3.5542 2.00000
103 -3.4292 2.00000
104 -3.3913 2.00000
105 -3.2687 2.00000
106 -3.2341 2.00000
107 -3.1931 2.00000
108 -3.1529 2.00000
109 -3.0911 2.00000
110 -3.0280 2.00000
111 -2.9459 2.00000
112 -2.9346 2.00000
113 -2.9242 2.00000
114 -2.8918 2.00000
115 -2.8434 2.00000
116 -2.7636 2.00000
117 -2.7368 2.00000
118 -2.6821 2.00000
119 -2.5737 2.00000
120 -2.5492 2.00000
121 -2.5351 2.00000
122 -2.5124 2.00000
123 -2.4787 2.00000
124 -2.4228 2.00000
125 -2.3351 2.00000
126 -2.2974 2.00000
127 -2.2630 2.00000
128 -2.1950 2.00000
129 -2.1456 2.00000
130 -2.0971 2.00000
131 -2.0005 2.00000
132 -1.8812 2.00000
133 -1.7771 2.00000
134 -1.7415 2.00000
135 -1.6617 2.00000
136 -1.6173 2.00000
137 -1.5247 2.00000
138 -1.4661 2.00000
139 -1.3841 2.00000
140 -1.1675 2.00000
141 -1.1252 2.00000
142 -1.0334 2.00000
143 -0.9829 2.00000
144 -0.9706 2.00000
145 -0.9457 2.00000
146 -0.8825 2.00000
147 -0.7127 2.00000
148 -0.6069 2.00000
149 -0.5198 2.00000
150 -0.4411 2.00000
151 -0.3193 2.00000
152 0.2785 2.06395
153 0.4495 1.78200
154 0.6632 0.22846
155 1.3393 -0.00000
156 1.4367 -0.00000
157 1.5835 -0.00000
158 1.6733 -0.00000
159 2.0931 -0.00000
160 2.2144 -0.00000
161 2.2699 -0.00000
162 2.4313 -0.00000
163 2.4498 -0.00000
164 2.6472 -0.00000
165 2.7904 -0.00000
166 2.9065 -0.00000
167 2.9578 -0.00000
168 3.0208 -0.00000
169 3.1225 -0.00000
170 3.1917 -0.00000
171 3.2452 -0.00000
172 3.3073 -0.00000
173 3.4025 -0.00000
174 3.4961 -0.00000
175 3.5558 -0.00000
176 3.6347 -0.00000
177 3.6746 -0.00000
178 3.6870 -0.00000
179 3.7877 -0.00000
180 3.8582 -0.00000
181 3.9536 -0.00000
182 4.0155 -0.00000
183 4.0264 -0.00000
184 4.0782 -0.00000
185 4.1352 -0.00000
186 4.2067 -0.00000
187 4.2538 -0.00000
188 4.3747 -0.00000
189 4.4025 -0.00000
190 4.4602 -0.00000
191 4.4783 -0.00000
192 4.5527 -0.00000
193 4.5695 -0.00000
194 4.6683 -0.00000
195 4.6890 -0.00000
196 4.7236 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.2900 2.00000
2 -21.1059 2.00000
3 -20.9282 2.00000
4 -20.5555 2.00000
5 -20.5265 2.00000
6 -20.3135 2.00000
7 -20.2698 2.00000
8 -20.0989 2.00000
9 -19.9922 2.00000
10 -19.8883 2.00000
11 -19.6948 2.00000
12 -19.4783 2.00000
13 -19.2877 2.00000
14 -18.6452 2.00000
15 -18.6135 2.00000
16 -16.4452 2.00000
17 -16.2928 2.00000
18 -15.7663 2.00000
19 -15.6910 2.00000
20 -13.1578 2.00000
21 -12.0895 2.00000
22 -11.0748 2.00000
23 -10.7430 2.00000
24 -10.4580 2.00000
25 -10.3473 2.00000
26 -10.2272 2.00000
27 -9.9944 2.00000
28 -9.7895 2.00000
29 -9.6368 2.00000
30 -9.4350 2.00000
31 -9.3569 2.00000
32 -9.3119 2.00000
33 -9.2082 2.00000
34 -9.1144 2.00000
35 -9.0086 2.00000
36 -8.9822 2.00000
37 -8.8841 2.00000
38 -8.7777 2.00000
39 -8.6121 2.00000
40 -8.5326 2.00000
41 -8.3860 2.00000
42 -8.3698 2.00000
43 -8.2678 2.00000
44 -8.2166 2.00000
45 -8.0351 2.00000
46 -7.7378 2.00000
47 -7.6417 2.00000
48 -7.5752 2.00000
49 -7.5031 2.00000
50 -7.3832 2.00000
51 -7.2735 2.00000
52 -7.1674 2.00000
53 -7.0978 2.00000
54 -6.8549 2.00000
55 -6.8453 2.00000
56 -6.6585 2.00000
57 -6.5729 2.00000
58 -6.4390 2.00000
59 -6.3552 2.00000
60 -6.2423 2.00000
61 -6.1986 2.00000
62 -6.0196 2.00000
63 -5.9727 2.00000
64 -5.9147 2.00000
65 -5.8270 2.00000
66 -5.7734 2.00000
67 -5.7038 2.00000
68 -5.6043 2.00000
69 -5.5081 2.00000
70 -5.4937 2.00000
71 -5.3598 2.00000
72 -5.2401 2.00000
73 -5.2272 2.00000
74 -5.1607 2.00000
75 -5.0957 2.00000
76 -5.0320 2.00000
77 -4.9245 2.00000
78 -4.8617 2.00000
79 -4.7671 2.00000
80 -4.7166 2.00000
81 -4.6025 2.00000
82 -4.5971 2.00000
83 -4.5380 2.00000
84 -4.5185 2.00000
85 -4.4883 2.00000
86 -4.4688 2.00000
87 -4.3459 2.00000
88 -4.3037 2.00000
89 -4.2011 2.00000
90 -4.1744 2.00000
91 -4.1567 2.00000
92 -4.0556 2.00000
93 -4.0044 2.00000
94 -3.9618 2.00000
95 -3.8675 2.00000
96 -3.8094 2.00000
97 -3.7699 2.00000
98 -3.7044 2.00000
99 -3.6959 2.00000
100 -3.6302 2.00000
101 -3.6011 2.00000
102 -3.5694 2.00000
103 -3.5018 2.00000
104 -3.4303 2.00000
105 -3.3319 2.00000
106 -3.2835 2.00000
107 -3.1154 2.00000
108 -3.0974 2.00000
109 -3.0471 2.00000
110 -3.0035 2.00000
111 -2.9506 2.00000
112 -2.8928 2.00000
113 -2.8036 2.00000
114 -2.7862 2.00000
115 -2.7617 2.00000
116 -2.7169 2.00000
117 -2.6912 2.00000
118 -2.5248 2.00000
119 -2.5046 2.00000
120 -2.4605 2.00000
121 -2.3596 2.00000
122 -2.3388 2.00000
123 -2.2526 2.00000
124 -2.1740 2.00000
125 -2.1430 2.00000
126 -2.0740 2.00000
127 -1.9280 2.00000
128 -1.8673 2.00000
129 -1.8447 2.00000
130 -1.7885 2.00000
131 -1.7715 2.00000
132 -1.6975 2.00000
133 -1.5680 2.00000
134 -1.5257 2.00000
135 -1.4761 2.00000
136 -1.4165 2.00000
137 -1.3582 2.00000
138 -1.2786 2.00000
139 -1.1844 2.00000
140 -1.1129 2.00000
141 -0.9209 2.00000
142 -0.8632 2.00000
143 -0.8267 2.00000
144 -0.7519 2.00000
145 -0.6309 2.00000
146 -0.5317 2.00000
147 -0.5015 2.00000
148 -0.2629 2.00000
149 -0.1588 2.00001
150 -0.1350 2.00001
151 0.0774 2.00358
152 0.5624 0.95710
153 0.6374 0.37888
154 0.9479 -0.01857
155 1.2062 -0.00004
156 1.2737 -0.00001
157 1.5788 -0.00000
158 1.8670 -0.00000
159 1.9300 -0.00000
160 2.0530 -0.00000
161 2.1436 -0.00000
162 2.1616 -0.00000
163 2.3003 -0.00000
164 2.3240 -0.00000
165 2.4156 -0.00000
166 2.4690 -0.00000
167 2.4789 -0.00000
168 2.5807 -0.00000
169 2.6270 -0.00000
170 2.6979 -0.00000
171 2.7675 -0.00000
172 2.8548 -0.00000
173 2.8669 -0.00000
174 2.9361 -0.00000
175 3.0026 -0.00000
176 3.0499 -0.00000
177 3.1231 -0.00000
178 3.1887 -0.00000
179 3.2964 -0.00000
180 3.2995 -0.00000
181 3.5527 -0.00000
182 3.6412 -0.00000
183 3.6949 -0.00000
184 3.7703 -0.00000
185 3.7826 -0.00000
186 3.8159 -0.00000
187 3.8972 -0.00000
188 3.9741 -0.00000
189 4.0496 -0.00000
190 4.1201 -0.00000
191 4.1655 -0.00000
192 4.2025 -0.00000
193 4.2364 -0.00000
194 4.3012 -0.00000
195 4.3791 -0.00000
196 4.4840 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -21.2870 2.00000
2 -21.1057 2.00000
3 -20.9238 2.00000
4 -20.5529 2.00000
5 -20.5018 2.00000
6 -20.3174 2.00000
7 -20.2849 2.00000
8 -20.1081 2.00000
9 -19.9900 2.00000
10 -19.8754 2.00000
11 -19.6978 2.00000
12 -19.6619 2.00000
13 -19.0606 2.00000
14 -18.6808 2.00000
15 -18.6373 2.00000
16 -16.4259 2.00000
17 -16.3028 2.00000
18 -15.8067 2.00000
19 -15.6628 2.00000
20 -13.1587 2.00000
21 -12.0894 2.00000
22 -10.8135 2.00000
23 -10.5112 2.00000
24 -10.4245 2.00000
25 -10.2191 2.00000
26 -10.1294 2.00000
27 -10.0851 2.00000
28 -9.9312 2.00000
29 -9.9196 2.00000
30 -9.7457 2.00000
31 -9.6544 2.00000
32 -9.4269 2.00000
33 -9.3970 2.00000
34 -9.2019 2.00000
35 -9.1726 2.00000
36 -9.0475 2.00000
37 -8.8587 2.00000
38 -8.7636 2.00000
39 -8.6599 2.00000
40 -8.5831 2.00000
41 -8.4624 2.00000
42 -8.3833 2.00000
43 -8.2955 2.00000
44 -8.0628 2.00000
45 -7.8735 2.00000
46 -7.7467 2.00000
47 -7.6869 2.00000
48 -7.5429 2.00000
49 -7.4761 2.00000
50 -7.3445 2.00000
51 -7.2228 2.00000
52 -7.0712 2.00000
53 -6.9819 2.00000
54 -6.8384 2.00000
55 -6.6770 2.00000
56 -6.6051 2.00000
57 -6.4736 2.00000
58 -6.3256 2.00000
59 -6.2966 2.00000
60 -6.1064 2.00000
61 -6.0662 2.00000
62 -5.9716 2.00000
63 -5.9233 2.00000
64 -5.8530 2.00000
65 -5.6904 2.00000
66 -5.6435 2.00000
67 -5.5909 2.00000
68 -5.4689 2.00000
69 -5.4062 2.00000
70 -5.3403 2.00000
71 -5.2632 2.00000
72 -5.1980 2.00000
73 -5.1382 2.00000
74 -5.0139 2.00000
75 -4.9713 2.00000
76 -4.9151 2.00000
77 -4.8238 2.00000
78 -4.7682 2.00000
79 -4.6788 2.00000
80 -4.5736 2.00000
81 -4.5381 2.00000
82 -4.5077 2.00000
83 -4.4879 2.00000
84 -4.4761 2.00000
85 -4.4322 2.00000
86 -4.3832 2.00000
87 -4.3213 2.00000
88 -4.2868 2.00000
89 -4.2291 2.00000
90 -4.2055 2.00000
91 -4.1392 2.00000
92 -4.0322 2.00000
93 -3.9665 2.00000
94 -3.8914 2.00000
95 -3.8469 2.00000
96 -3.8106 2.00000
97 -3.7814 2.00000
98 -3.6744 2.00000
99 -3.6464 2.00000
100 -3.5743 2.00000
101 -3.4866 2.00000
102 -3.4554 2.00000
103 -3.3893 2.00000
104 -3.3169 2.00000
105 -3.2805 2.00000
106 -3.1675 2.00000
107 -3.1579 2.00000
108 -3.1316 2.00000
109 -3.0335 2.00000
110 -3.0050 2.00000
111 -2.9801 2.00000
112 -2.9333 2.00000
113 -2.9144 2.00000
114 -2.8676 2.00000
115 -2.8515 2.00000
116 -2.8000 2.00000
117 -2.7453 2.00000
118 -2.7266 2.00000
119 -2.6823 2.00000
120 -2.6263 2.00000
121 -2.5863 2.00000
122 -2.5598 2.00000
123 -2.4914 2.00000
124 -2.4847 2.00000
125 -2.4540 2.00000
126 -2.3999 2.00000
127 -2.2606 2.00000
128 -2.2435 2.00000
129 -2.1808 2.00000
130 -2.0709 2.00000
131 -1.9880 2.00000
132 -1.9388 2.00000
133 -1.8677 2.00000
134 -1.8086 2.00000
135 -1.7372 2.00000
136 -1.5348 2.00000
137 -1.4342 2.00000
138 -1.3899 2.00000
139 -1.3574 2.00000
140 -1.2850 2.00000
141 -1.2197 2.00000
142 -1.1362 2.00000
143 -1.0369 2.00000
144 -0.9523 2.00000
145 -0.9162 2.00000
146 -0.7494 2.00000
147 -0.6169 2.00000
148 -0.6030 2.00000
149 -0.4554 2.00000
150 -0.2269 2.00000
151 -0.1974 2.00000
152 0.2596 2.05630
153 0.2819 2.06515
154 0.6249 0.46311
155 1.5120 -0.00000
156 1.6988 -0.00000
157 1.8759 -0.00000
158 1.9678 -0.00000
159 2.0044 -0.00000
160 2.1133 -0.00000
161 2.2554 -0.00000
162 2.3117 -0.00000
163 2.4536 -0.00000
164 2.5575 -0.00000
165 2.5686 -0.00000
166 2.6900 -0.00000
167 2.7409 -0.00000
168 2.7946 -0.00000
169 2.8509 -0.00000
170 2.9902 -0.00000
171 3.0092 -0.00000
172 3.1798 -0.00000
173 3.1935 -0.00000
174 3.3265 -0.00000
175 3.4407 -0.00000
176 3.6380 -0.00000
177 3.6914 -0.00000
178 3.7238 -0.00000
179 3.8149 -0.00000
180 3.9210 -0.00000
181 4.0341 -0.00000
182 4.0414 -0.00000
183 4.0844 -0.00000
184 4.1623 -0.00000
185 4.3052 -0.00000
186 4.3408 -0.00000
187 4.3525 -0.00000
188 4.4385 -0.00000
189 4.4704 -0.00000
190 4.4983 -0.00000
191 4.5481 -0.00000
192 4.6652 -0.00000
193 4.7424 -0.00000
194 4.7586 -0.00000
195 4.8115 -0.00000
196 4.8313 -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
19.056 26.590 -0.000 -0.000 -0.002 -0.000 -0.001 -0.004
26.590 37.108 -0.000 -0.000 -0.003 -0.000 -0.001 -0.005
-0.000 -0.000 4.273 0.000 -0.000 7.967 0.000 -0.000
-0.000 -0.000 0.000 4.274 0.000 0.000 7.969 0.001
-0.002 -0.003 -0.000 0.000 4.275 -0.000 0.001 7.971
-0.000 -0.000 7.967 0.000 -0.000 14.866 0.000 -0.000
-0.001 -0.001 0.000 7.969 0.001 0.000 14.870 0.001
-0.004 -0.005 -0.000 0.001 7.971 -0.000 0.001 14.872
total augmentation occupancy for first ion, spin component: 1
5.446 -2.044 0.012 0.156 -0.062 -0.000 -0.046 0.027
-2.044 0.919 -0.008 -0.104 0.082 -0.001 0.023 -0.027
0.012 -0.008 2.765 -0.007 0.021 -0.609 0.000 -0.006
0.156 -0.104 -0.007 2.792 0.185 -0.000 -0.619 -0.052
-0.062 0.082 0.021 0.185 2.926 -0.006 -0.052 -0.664
-0.000 -0.001 -0.609 -0.000 -0.006 0.142 0.000 0.002
-0.046 0.023 0.000 -0.619 -0.052 0.000 0.147 0.016
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 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 11.1374028 -27.8443177 14.9021941 -3.5572315 -3.0272802 -2.0598053
in kB 8.4839967 -21.2106093 11.3518536 -2.7097467 -2.3060525 -1.5690715
external PRESSURE = -0.4582530 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
-.559E+01 -.516E+02 -.208E+02 0.465E+01 0.494E+02 0.264E+02 0.934E+00 0.207E+01 -.557E+01 0.499E-05 -.146E-03 0.410E-04
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
-.207E+01 0.174E+03 -.143E+02 0.184E+01 -.175E+03 0.146E+02 0.133E+00 0.819E+00 -.174E+00 0.117E-04 0.211E-03 0.679E-04
-.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
-.123E+01 0.116E+03 0.182E+02 0.103E+01 -.117E+03 -.164E+02 0.315E+00 0.359E+00 -.189E+01 -.833E-05 0.120E-03 0.743E-05
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
-.476E+02 0.178E+03 -.445E+01 0.444E+02 -.175E+03 0.609E+01 0.378E+01 -.318E+01 -.163E+01 0.158E-04 0.191E-03 0.514E-04
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 0.284E-13 0.682E-12 0.398E-12 -.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 0.075310 0.029143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -419.5891327745 eV
energy without entropy= -419.5781464707 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) : 0.3203806E-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) :-0.1880815E-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) :-0.2026458E-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 (-0.9124702E-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) ---------------------------------------