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 2024.09.18 20:51:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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
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 N 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
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 = 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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
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 0.998 0.459 0.074- 3 2.33 22 2.39 12 2.40 18 2.44
2 0.986 0.540 0.436- 43 1.66 23 2.35 4 2.35 11 2.38
3 0.249 0.460 0.195- 1 2.33 10 2.33 4 2.38 20 2.38
4 0.237 0.540 0.311- 44 1.70 21 2.35 2 2.35 3 2.38
5 0.982 0.234 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.232 0.234 0.316- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.982 0.306 0.061- 8 2.34 27 2.34 18 2.37
8 0.232 0.306 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.982 0.383 0.435- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.232 0.383 0.311- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.990 0.461 0.553- 32 2.34 9 2.36 2 2.38 13 2.38
12 0.995 0.537 0.950- 45 1.69 14 2.32 33 2.37 1 2.40
13 0.236 0.463 0.687- 30 2.37 11 2.38 19 2.42 14 2.43
14 0.225 0.542 0.812- 41 1.72 12 2.32 31 2.34 13 2.43
15 0.232 0.234 0.816- 51 1.64 34 2.29 17 2.33
16 0.982 0.306 0.561- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.232 0.306 0.685- 15 2.33 16 2.34 19 2.37
18 0.982 0.383 0.935- 19 2.34 38 2.34 7 2.37 1 2.44
19 0.232 0.383 0.811- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.490 0.463 0.056- 48 2.07 3 2.38 22 2.38 37 2.41 31 2.46
21 0.492 0.540 0.432- 42 1.70 23 2.35 4 2.35 30 2.41
22 0.735 0.459 0.192- 29 2.33 23 2.34 20 2.38 1 2.39
23 0.741 0.538 0.306- 46 1.70 22 2.34 2 2.35 21 2.35
24 0.482 0.234 0.431- 6 2.29 25 2.29
25 0.732 0.234 0.316- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.482 0.306 0.061- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.732 0.306 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.482 0.383 0.435- 10 2.34 29 2.34 30 2.38
29 0.732 0.383 0.311- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.484 0.461 0.557- 32 2.35 13 2.37 28 2.38 21 2.41
31 0.468 0.547 0.943- 47 1.68 14 2.34 33 2.38 20 2.46
32 0.739 0.460 0.676- 11 2.34 30 2.35 33 2.41 38 2.44
33 0.732 0.525 0.839- 48 1.74 12 2.37 31 2.38 32 2.41
34 0.482 0.234 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.732 0.234 0.816- 54 1.67 34 2.29 36 2.33
36 0.732 0.306 0.685- 35 2.33 16 2.34 38 2.37
37 0.482 0.383 0.935- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.732 0.383 0.811- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.203 0.658 0.817- 41 1.71 56 2.11
40 0.509 0.659 0.510- 42 1.62 57 2.03 55 2.04 58 2.06
41 0.185 0.600 0.735- 39 1.71 14 1.72
42 0.506 0.595 0.520- 40 1.62 21 1.70
43 0.958 0.590 0.533- 59 0.99 2 1.66
44 0.248 0.591 0.211- 60 1.01 4 1.70
45 0.000 0.592 0.039- 61 1.01 12 1.69
46 0.749 0.588 0.204- 62 1.00 23 1.70
47 0.488 0.599 0.038- 63 1.01 31 1.68
48 0.692 0.469 0.930- 64 1.00 33 1.74 20 2.07
49 0.966 0.180 0.528- 67 0.97 5 1.73
50 0.228 0.179 0.219- 68 0.98 6 1.72
51 0.162 0.174 0.790- 69 0.99 15 1.64
52 0.759 0.179 0.228- 70 0.99 25 1.69
53 0.492 0.181 0.028- 71 0.99 34 1.70
54 0.800 0.177 0.752- 72 1.00 35 1.67
55 0.280 0.685 0.437- 40 2.04
56 0.030 0.707 0.717- 39 2.11
57 0.708 0.688 0.407- 40 2.03
58 0.536 0.688 0.686- 40 2.06
59 0.045 0.597 0.598- 43 0.99
60 0.147 0.594 0.151- 44 1.01
61 0.899 0.595 0.099- 45 1.01
62 0.646 0.594 0.147- 46 1.00
63 0.393 0.601 0.102- 47 1.01
64 0.798 0.447 0.946- 48 1.00
65 0.233 0.806 0.477- 74 1.02
66 0.314 0.796 0.339- 74 1.02
67 0.976 0.145 0.489- 49 0.97
68 0.111 0.169 0.194- 50 0.98
69 0.035 0.169 0.774- 51 0.99
70 0.676 0.175 0.159- 52 0.99
71 0.392 0.177 0.085- 53 0.99
72 0.837 0.179 0.663- 54 1.00
73 0.259 0.856 0.383- 74 1.02
74 0.316 0.822 0.412- 66 1.02 73 1.02 65 1.02
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.998115410 0.458780800 0.073988870
0.985951800 0.540355090 0.435913950
0.248952840 0.460248310 0.194852330
0.237283430 0.539860030 0.311191710
0.982194330 0.233576860 0.430643760
0.232194330 0.233576860 0.315658360
0.982194330 0.306494220 0.061260900
0.232194330 0.306494220 0.185041220
0.982194330 0.382998350 0.434873350
0.232194330 0.382998350 0.311428770
0.990201550 0.461049770 0.553285490
0.994605940 0.537298390 0.950119930
0.235809000 0.462634150 0.687320630
0.225430300 0.542297200 0.812040560
0.232194330 0.233576860 0.815658360
0.982194330 0.306494220 0.561260900
0.232194330 0.306494220 0.685041220
0.982194330 0.382998350 0.934873350
0.232194330 0.382998350 0.811428770
0.489842730 0.462681410 0.056129840
0.492324720 0.539889080 0.431538590
0.734778180 0.459291120 0.191607630
0.741455820 0.537556260 0.305782710
0.482194330 0.233576860 0.430643760
0.732194330 0.233576860 0.315658360
0.482194330 0.306494220 0.061260900
0.732194330 0.306494220 0.185041220
0.482194330 0.382998350 0.434873350
0.732194330 0.382998350 0.311428770
0.484136700 0.461443640 0.556620570
0.468128320 0.546797420 0.943225560
0.739186260 0.460101280 0.676333420
0.731820190 0.524819840 0.839434590
0.482194330 0.233576860 0.930643760
0.732194330 0.233576860 0.815658360
0.732194330 0.306494220 0.685041220
0.482194330 0.382998350 0.934873350
0.732194330 0.382998350 0.811428770
0.202683580 0.658099540 0.816994930
0.509456540 0.658875130 0.509991860
0.185413550 0.600423100 0.735206510
0.506115270 0.594978280 0.519858930
0.957607000 0.590425740 0.532721500
0.247538630 0.591133650 0.210771900
0.000073290 0.592291810 0.038672330
0.748563720 0.588447840 0.203782430
0.487939430 0.599096190 0.037603710
0.692369350 0.469388020 0.930437750
0.966322680 0.179860350 0.527873530
0.228316890 0.179462240 0.219412980
0.161641910 0.173599920 0.790022520
0.758754320 0.178715470 0.228155780
0.492399430 0.181032560 0.028039320
0.800326280 0.177179150 0.751733310
0.280283820 0.684963590 0.437296750
0.029970400 0.706571880 0.716860770
0.708003640 0.688178650 0.407396050
0.535923740 0.687910220 0.686331480
0.045261970 0.597169930 0.597615570
0.146999260 0.594201920 0.151492390
0.898740940 0.594675960 0.098636560
0.645938710 0.593501460 0.147422620
0.392969240 0.601040590 0.102285570
0.798477220 0.447310960 0.946245000
0.233182700 0.805825810 0.477027920
0.313871560 0.796064980 0.339052750
0.976202800 0.145382410 0.488705080
0.110787690 0.168738780 0.194427390
0.035453370 0.168595960 0.774059610
0.675920480 0.174710880 0.158801710
0.391844900 0.177118320 0.084925970
0.837378370 0.178995910 0.663177630
0.258768880 0.855822070 0.382590730
0.315637950 0.821531600 0.412372010
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
----------------------------------------------------------------------------------------
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= 186
number of dos NEDOS = 301 number of ions NIONS = 74
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 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 14 4 15 1
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 = No title
POSCAR = No title
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 = 2 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 = 627.1 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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.0000 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. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 40
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)
0.99811541 0.45878080 0.07398887
0.98595180 0.54035509 0.43591395
0.24895284 0.46024831 0.19485233
0.23728343 0.53986003 0.31119171
0.98219433 0.23357686 0.43064376
0.23219433 0.23357686 0.31565836
0.98219433 0.30649422 0.06126090
0.23219433 0.30649422 0.18504122
0.98219433 0.38299835 0.43487335
0.23219433 0.38299835 0.31142877
0.99020155 0.46104977 0.55328549
0.99460594 0.53729839 0.95011993
0.23580900 0.46263415 0.68732063
0.22543030 0.54229720 0.81204056
0.23219433 0.23357686 0.81565836
0.98219433 0.30649422 0.56126090
0.23219433 0.30649422 0.68504122
0.98219433 0.38299835 0.93487335
0.23219433 0.38299835 0.81142877
0.48984273 0.46268141 0.05612984
0.49232472 0.53988908 0.43153859
0.73477818 0.45929112 0.19160763
0.74145582 0.53755626 0.30578271
0.48219433 0.23357686 0.43064376
0.73219433 0.23357686 0.31565836
0.48219433 0.30649422 0.06126090
0.73219433 0.30649422 0.18504122
0.48219433 0.38299835 0.43487335
0.73219433 0.38299835 0.31142877
0.48413670 0.46144364 0.55662057
0.46812832 0.54679742 0.94322556
0.73918626 0.46010128 0.67633342
0.73182019 0.52481984 0.83943459
0.48219433 0.23357686 0.93064376
0.73219433 0.23357686 0.81565836
0.73219433 0.30649422 0.68504122
0.48219433 0.38299835 0.93487335
0.73219433 0.38299835 0.81142877
0.20268358 0.65809954 0.81699493
0.50945654 0.65887513 0.50999186
0.18541355 0.60042310 0.73520651
0.50611527 0.59497828 0.51985893
0.95760700 0.59042574 0.53272150
0.24753863 0.59113365 0.21077190
0.00007329 0.59229181 0.03867233
0.74856372 0.58844784 0.20378243
0.48793943 0.59909619 0.03760371
0.69236935 0.46938802 0.93043775
0.96632268 0.17986035 0.52787353
0.22831689 0.17946224 0.21941298
0.16164191 0.17359992 0.79002252
0.75875432 0.17871547 0.22815578
0.49239943 0.18103256 0.02803932
0.80032628 0.17717915 0.75173331
0.28028382 0.68496359 0.43729675
0.02997040 0.70657188 0.71686077
0.70800364 0.68817865 0.40739605
0.53592374 0.68791022 0.68633148
0.04526197 0.59716993 0.59761557
0.14699926 0.59420192 0.15149239
0.89874094 0.59467596 0.09863656
0.64593871 0.59350146 0.14742262
0.39296924 0.60104059 0.10228557
0.79847722 0.44731096 0.94624500
0.23318270 0.80582581 0.47702792
0.31387156 0.79606498 0.33905275
0.97620280 0.14538241 0.48870508
0.11078769 0.16873878 0.19442739
0.03545337 0.16859596 0.77405961
0.67592048 0.17471088 0.15880171
0.39184490 0.17711832 0.08492597
0.83737837 0.17899591 0.66317763
0.25876888 0.85582207 0.38259073
0.31563795 0.82153160 0.41237201
position of ions in cartesian coordinates (Angst):
7.64865820 11.61917430 0.80183662
7.55544724 13.68514108 4.72411281
1.90775051 11.65634075 2.11166536
1.81832665 13.67260309 3.37246547
7.52665337 5.91561427 4.66699839
1.77932837 5.91561427 3.42087172
7.52665337 7.76233391 0.66390030
1.77932837 7.76233391 2.00533981
7.52665337 9.69989281 4.71283556
1.77932837 9.69989281 3.37503455
7.58801350 11.67663868 5.99609871
7.62176478 13.60772648 10.29669671
1.80702795 11.71676501 7.44867237
1.72749493 13.73432735 8.80029468
1.77932837 5.91561427 8.83950172
7.52665337 7.76233391 6.08253030
1.77932837 7.76233391 7.42396981
7.52665337 9.69989281 10.13146556
1.77932837 9.69989281 8.79366455
3.75371382 11.71796193 0.60829367
3.77273356 13.67333882 4.67669590
5.63067867 11.63209876 2.07650170
5.68185009 13.61425735 3.31384673
3.69510337 5.91561427 4.66699839
5.61087837 5.91561427 3.42087172
3.69510337 7.76233391 0.66390030
5.61087837 7.76233391 2.00533981
3.69510337 9.69989281 4.71283556
5.61087837 9.69989281 3.37503455
3.70998795 11.68661392 6.03224184
3.58731413 13.84830082 10.22198063
5.66445823 11.65261704 7.32960112
5.60801130 13.29169223 9.09717090
3.69510337 5.91561427 10.08562839
5.61087837 5.91561427 8.83950172
5.61087837 7.76233391 7.42396981
3.69510337 9.69989281 10.13146556
5.61087837 9.69989281 8.79366455
1.55318454 16.66716057 8.85398648
3.90401641 16.68680332 5.52691438
1.42084258 15.20643552 7.96762410
3.87841193 15.06853891 5.63384639
7.33823820 14.95324038 5.77324140
1.89691328 14.97116905 2.28418988
0.00056163 15.00050084 0.41910210
5.73631864 14.90314769 2.20844318
3.73912865 15.17282993 0.40752118
5.30569557 11.88781487 10.08339581
7.40502733 4.55517920 5.72070269
1.74961516 4.54509658 2.37783551
1.23867812 4.39662629 8.56167946
5.81441023 4.52618374 2.47258351
3.77330607 4.58486682 0.30386940
6.13298032 4.48727459 8.14672933
2.14784294 17.34752487 4.73909858
0.22966617 17.89478075 7.76880655
5.42550269 17.42895013 4.41505692
4.10683721 17.42215181 7.43795269
0.34684700 15.12404508 6.47651531
1.12647003 15.04887667 1.64176242
6.88714170 15.06088230 1.06895005
4.94989293 15.03113668 1.59765726
3.01136258 15.22207419 1.10849532
6.11881078 11.32868684 10.25470309
1.78690235 20.40850563 5.16967560
2.40522915 20.16130090 3.67440281
7.48073968 3.68198399 5.29622402
0.84897715 4.27351209 2.10706018
0.27168272 4.26989500 8.38868525
5.17964623 4.42476269 1.72097542
3.00274665 4.48573400 0.92036482
6.41691419 4.53328622 7.18702840
1.98297180 21.67472091 4.14623521
2.41876517 20.80627361 4.46898269
--------------------------------------------------------------------------------------------------------
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 472645. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8302. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 454. kBytes
wavefun : 308170. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 1508 (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 : 3093
total energy-change (2. order) : 0.1736874E+04 (-0.9893986E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32106.13173085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.61660726
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = 0.00741387
eigenvalues EBANDS = -395.82854615
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1736.87431354 eV
energy without entropy = 1736.86689966 energy(sigma->0) = 1736.87184225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.1858110E+04 (-0.1781316E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32106.13173085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.61660726
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01968081
eigenvalues EBANDS = -2253.91186008
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.23609507 eV
energy without entropy = -121.21641426 energy(sigma->0) = -121.22953480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) :-0.2840300E+03 (-0.2801809E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32106.13173085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.61660726
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03532107
eigenvalues EBANDS = -2537.92622093
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.26609619 eV
energy without entropy = -405.23077512 energy(sigma->0) = -405.25432250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.1309916E+02 (-0.1304131E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32106.13173085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.61660726
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03524197
eigenvalues EBANDS = -2551.02546420
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.36526035 eV
energy without entropy = -418.33001838 energy(sigma->0) = -418.35351303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.4406785E+00 (-0.4403930E+00)
number of electron 292.0000082 magnetization 0.1371311
augmentation part -1.4562846 magnetization 0.0841597
Broyden mixing:
rms(total) = 0.39859E+01 rms(broyden)= 0.39833E+01
rms(prec ) = 0.41389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32106.13173085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.61660726
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03522347
eigenvalues EBANDS = -2551.46616115
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.80593880 eV
energy without entropy = -418.77071533 energy(sigma->0) = -418.79419765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.2703622E+02 (-0.1122065E+02)
number of electron 292.0000069 magnetization 0.1288418
augmentation part -3.0628586 magnetization 0.0743489
Broyden mixing:
rms(total) = 0.23700E+01 rms(broyden)= 0.23692E+01
rms(prec ) = 0.23966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32460.26027723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.09808955
PAW double counting = 16059.31449193 -15389.09531885
entropy T*S EENTRO = -0.02437491
eigenvalues EBANDS = -2186.24206119
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.76972169 eV
energy without entropy = -391.74534678 energy(sigma->0) = -391.76159672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.5944834E-01 (-0.1631590E+01)
number of electron 292.0000070 magnetization 0.1195418
augmentation part -3.6087376 magnetization 0.0670926
Broyden mixing:
rms(total) = 0.10950E+01 rms(broyden)= 0.10948E+01
rms(prec ) = 0.11193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
1.1864 1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32526.20835974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.12610514
PAW double counting = 23142.20852805 -22472.88162945
entropy T*S EENTRO = -0.03096988
eigenvalues EBANDS = -2124.48257314
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.82917003 eV
energy without entropy = -391.79820015 energy(sigma->0) = -391.81884674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3963
total energy-change (2. order) : 0.6127994E+00 (-0.2378954E+00)
number of electron 292.0000070 magnetization 0.1081075
augmentation part -3.3825118 magnetization 0.0497126
Broyden mixing:
rms(total) = 0.50204E+00 rms(broyden)= 0.50199E+00
rms(prec ) = 0.51554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.3209 1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32548.34161915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.76201832
PAW double counting = 26066.48739213 -25397.31065479
entropy T*S EENTRO = -0.02652399
eigenvalues EBANDS = -2103.22671210
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.21637058 eV
energy without entropy = -391.18984659 energy(sigma->0) = -391.20752925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) : 0.7410034E-01 (-0.1136314E+00)
number of electron 292.0000070 magnetization 0.1008096
augmentation part -3.3223849 magnetization 0.0884437
Broyden mixing:
rms(total) = 0.16021E+00 rms(broyden)= 0.16018E+00
rms(prec ) = 0.19319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.4897 1.0362 1.0362 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32600.02855545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.56054842
PAW double counting = 28456.20374995 -27787.63084219
entropy T*S EENTRO = -0.03189600
eigenvalues EBANDS = -2054.65500398
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.14227024 eV
energy without entropy = -391.11037424 energy(sigma->0) = -391.13163824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) : 0.2986789E-01 (-0.8435181E-01)
number of electron 292.0000071 magnetization 0.0954272
augmentation part -3.3538683 magnetization 0.0493056
Broyden mixing:
rms(total) = 0.97535E-01 rms(broyden)= 0.97513E-01
rms(prec ) = 0.11671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.5340 1.0468 1.0468 1.0059 0.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32617.10032130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.16285407
PAW double counting = 28804.97945094 -28136.45166080
entropy T*S EENTRO = -0.02448750
eigenvalues EBANDS = -2038.11796675
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11240234 eV
energy without entropy = -391.08791484 energy(sigma->0) = -391.10423984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) : 0.1586691E-01 (-0.1282715E-01)
number of electron 292.0000070 magnetization 0.0869651
augmentation part -3.3643741 magnetization 0.0631336
Broyden mixing:
rms(total) = 0.53784E-01 rms(broyden)= 0.53771E-01
rms(prec ) = 0.58718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.5732 1.3271 0.9809 0.9809 1.0157 0.4574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32619.97042828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.33353450
PAW double counting = 28851.57871166 -28183.00467597
entropy T*S EENTRO = -0.03090307
eigenvalues EBANDS = -2035.44250327
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09653543 eV
energy without entropy = -391.06563235 energy(sigma->0) = -391.08623440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) :-0.1841087E-02 (-0.3318169E-02)
number of electron 292.0000070 magnetization 0.0779526
augmentation part -3.3628095 magnetization 0.0726858
Broyden mixing:
rms(total) = 0.33498E-01 rms(broyden)= 0.33485E-01
rms(prec ) = 0.37420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.5673 1.7544 0.9253 0.9253 0.9588 0.9588 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32624.22334936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.35267389
PAW double counting = 28808.50172037 -28139.85250369
entropy T*S EENTRO = -0.03103517
eigenvalues EBANDS = -2031.28561156
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09837651 eV
energy without entropy = -391.06734134 energy(sigma->0) = -391.08803146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.1373942E-02 (-0.7243032E-03)
number of electron 292.0000070 magnetization 0.0653278
augmentation part -3.3579513 magnetization 0.0798389
Broyden mixing:
rms(total) = 0.17961E-01 rms(broyden)= 0.17956E-01
rms(prec ) = 0.21777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.5599 2.2576 0.9873 0.9873 1.0250 1.0250 0.6986 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32627.84152469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.39694410
PAW double counting = 28755.07902634 -28086.39617005
entropy T*S EENTRO = -0.02997057
eigenvalues EBANDS = -2027.74778459
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09975046 eV
energy without entropy = -391.06977989 energy(sigma->0) = -391.08976027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.2265380E-02 (-0.5161663E-03)
number of electron 292.0000070 magnetization 0.0542030
augmentation part -3.3565913 magnetization 0.1045477
Broyden mixing:
rms(total) = 0.12270E-01 rms(broyden)= 0.12263E-01
rms(prec ) = 0.15319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.5384 2.5384 0.9008 0.9008 1.0089 0.9847 0.9847 0.4525 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32631.66838790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.44983013
PAW double counting = 28722.67774768 -28053.97210011
entropy T*S EENTRO = -0.02981529
eigenvalues EBANDS = -2023.99901936
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10201584 eV
energy without entropy = -391.07220055 energy(sigma->0) = -391.09207741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3999
total energy-change (2. order) :-0.1561932E-02 (-0.1497193E-03)
number of electron 292.0000070 magnetization 0.0412313
augmentation part -3.3549649 magnetization 0.1254024
Broyden mixing:
rms(total) = 0.10231E-01 rms(broyden)= 0.10230E-01
rms(prec ) = 0.12652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.5456 2.5456 0.9730 0.9730 0.9794 0.9794 0.7756 0.7756 0.4513 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32633.69113799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.46868505
PAW double counting = 28704.55116504 -28035.83777014
entropy T*S EENTRO = -0.02912355
eigenvalues EBANDS = -2022.00512518
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10357777 eV
energy without entropy = -391.07445422 energy(sigma->0) = -391.09386992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.1537246E-02 (-0.1349724E-03)
number of electron 292.0000070 magnetization 0.0290086
augmentation part -3.3546950 magnetization 0.1515153
Broyden mixing:
rms(total) = 0.10303E-01 rms(broyden)= 0.10302E-01
rms(prec ) = 0.12019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.5586 2.5586 0.8280 0.9896 0.9896 0.9985 0.9985 0.8286 0.8286 0.4519
0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32635.35881752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.49478882
PAW double counting = 28706.15578732 -28037.44421893
entropy T*S EENTRO = -0.02819346
eigenvalues EBANDS = -2020.36419024
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10511501 eV
energy without entropy = -391.07692156 energy(sigma->0) = -391.09571719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.1249962E-02 (-0.8533880E-04)
number of electron 292.0000070 magnetization 0.0311362
augmentation part -3.3549459 magnetization 0.1893116
Broyden mixing:
rms(total) = 0.11106E-01 rms(broyden)= 0.11106E-01
rms(prec ) = 0.12484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.6885 2.5794 2.5794 1.0977 0.9887 0.9887 0.8714 0.8714 0.8389 0.7674
0.4514 0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32636.33943121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.50720203
PAW double counting = 28708.69176522 -28039.98167298
entropy T*S EENTRO = -0.02733687
eigenvalues EBANDS = -2019.39662017
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10636498 eV
energy without entropy = -391.07902811 energy(sigma->0) = -391.09725269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2766
total energy-change (2. order) : 0.1665803E-03 (-0.4594641E-05)
number of electron 292.0000070 magnetization 0.0383723
augmentation part -3.3548892 magnetization 0.1909237
Broyden mixing:
rms(total) = 0.11012E-01 rms(broyden)= 0.11012E-01
rms(prec ) = 0.12438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
3.2851 2.6065 2.5707 1.1222 0.8835 0.8835 0.9819 0.9819 0.8382 0.8382
0.4516 0.6369 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32636.23575348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.50625244
PAW double counting = 28708.65737411 -28039.94716128
entropy T*S EENTRO = -0.02749759
eigenvalues EBANDS = -2019.49914161
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10619840 eV
energy without entropy = -391.07870081 energy(sigma->0) = -391.09703253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.4123019E-03 (-0.2067088E-04)
number of electron 292.0000070 magnetization 0.0849780
augmentation part -3.3550782 magnetization 0.2187103
Broyden mixing:
rms(total) = 0.10812E-01 rms(broyden)= 0.10812E-01
rms(prec ) = 0.12332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
6.5508 2.8763 2.4532 1.4572 1.1053 1.0223 1.0223 0.8892 0.8892 0.7680
0.7680 0.6322 0.4515 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32636.19546600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.50964368
PAW double counting = 28710.24710060 -28041.53730004
entropy T*S EENTRO = -0.02798813
eigenvalues EBANDS = -2019.54150520
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10578609 eV
energy without entropy = -391.07779796 energy(sigma->0) = -391.09645672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.1687911E-02 (-0.7552901E-03)
number of electron 292.0000070 magnetization 0.1098289
augmentation part -3.3559246 magnetization 0.1160375
Broyden mixing:
rms(total) = 0.11312E-01 rms(broyden)= 0.11308E-01
rms(prec ) = 0.13134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
6.3798 3.0735 2.5410 1.9226 1.2423 0.8607 0.8607 0.9814 0.9814 0.8539
0.8073 0.8073 0.6203 0.4520 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32636.42151173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.52882583
PAW double counting = 28716.34382384 -28047.63645377
entropy T*S EENTRO = -0.03035419
eigenvalues EBANDS = -2019.32815717
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10409818 eV
energy without entropy = -391.07374399 energy(sigma->0) = -391.09398012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3468
total energy-change (2. order) :-0.9491063E-03 (-0.2423987E-03)
number of electron 292.0000070 magnetization 0.1166872
augmentation part -3.3559427 magnetization 0.0454685
Broyden mixing:
rms(total) = 0.10416E-01 rms(broyden)= 0.10413E-01
rms(prec ) = 0.11581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
6.3115 3.1116 2.5861 2.1068 1.1932 0.9421 0.9421 0.9849 0.9849 0.8116
0.8116 0.8286 0.8286 0.6189 0.4518 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32637.91127560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.53687970
PAW double counting = 28712.76484711 -28044.05772467
entropy T*S EENTRO = -0.03038987
eigenvalues EBANDS = -2017.84711297
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10504729 eV
energy without entropy = -391.07465742 energy(sigma->0) = -391.09491733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3963
total energy-change (2. order) :-0.1787717E-02 (-0.8509154E-04)
number of electron 292.0000070 magnetization 0.1164861
augmentation part -3.3557571 magnetization 0.0116982
Broyden mixing:
rms(total) = 0.56705E-02 rms(broyden)= 0.56671E-02
rms(prec ) = 0.65883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
6.1109 3.2783 2.6861 2.2442 1.1697 1.1697 0.8641 0.8641 1.0700 0.9745
0.9745 0.8797 0.8797 0.6407 0.4519 0.5508 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32639.45546989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54372748
PAW double counting = 28710.55841379 -28041.85260303
entropy T*S EENTRO = -0.03005260
eigenvalues EBANDS = -2016.31057976
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10683501 eV
energy without entropy = -391.07678241 energy(sigma->0) = -391.09681747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3540
total energy-change (2. order) :-0.1553792E-02 (-0.9273521E-04)
number of electron 292.0000070 magnetization 0.1206018
augmentation part -3.3556327 magnetization 0.0086212
Broyden mixing:
rms(total) = 0.50536E-02 rms(broyden)= 0.50498E-02
rms(prec ) = 0.56860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
6.0501 3.8545 2.7840 2.2930 1.1272 1.1272 1.1660 0.9538 0.9538 1.0405
1.0405 0.8742 0.8742 0.7342 0.6635 0.6278 0.4518 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32640.67899401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54958568
PAW double counting = 28708.70170560 -28039.99535288
entropy T*S EENTRO = -0.02969164
eigenvalues EBANDS = -2015.09537054
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10838880 eV
energy without entropy = -391.07869716 energy(sigma->0) = -391.09849158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.1159752E-02 (-0.3764001E-04)
number of electron 292.0000070 magnetization 0.1249880
augmentation part -3.3550893 magnetization -0.0008427
Broyden mixing:
rms(total) = 0.41760E-02 rms(broyden)= 0.41750E-02
rms(prec ) = 0.46007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
6.0721 4.6648 2.8304 2.3103 1.8443 1.1079 1.1079 0.8448 0.8448 0.9796
0.9796 0.9958 0.9958 0.7415 0.7415 0.6636 0.6105 0.4518 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32641.67525076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55090117
PAW double counting = 28707.54624186 -28038.83832241
entropy T*S EENTRO = -0.02941020
eigenvalues EBANDS = -2014.10343722
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10954855 eV
energy without entropy = -391.08013835 energy(sigma->0) = -391.09974515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.5588934E-03 (-0.2203443E-04)
number of electron 292.0000070 magnetization 0.1263546
augmentation part -3.3545385 magnetization -0.0129613
Broyden mixing:
rms(total) = 0.29796E-02 rms(broyden)= 0.29786E-02
rms(prec ) = 0.32562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
6.0479 5.3357 2.9313 2.3429 2.0710 1.0743 1.0743 0.8837 0.8837 0.9643
0.9643 1.0595 0.9486 0.8110 0.8110 0.7648 0.4518 0.6192 0.6192 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.20092447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55141150
PAW double counting = 28708.40517825 -28039.69612687
entropy T*S EENTRO = -0.02928807
eigenvalues EBANDS = -2013.58008678
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11010744 eV
energy without entropy = -391.08081937 energy(sigma->0) = -391.10034475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) :-0.3615377E-03 (-0.2506350E-04)
number of electron 292.0000070 magnetization 0.1304693
augmentation part -3.3546000 magnetization -0.0120688
Broyden mixing:
rms(total) = 0.20933E-02 rms(broyden)= 0.20923E-02
rms(prec ) = 0.22757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
6.0517 5.9739 3.1542 2.4071 2.0171 1.1392 1.1392 1.1548 0.9973 0.9973
0.9202 0.9202 0.8612 0.8612 0.8694 0.4518 0.6731 0.6731 0.6760 0.6137
0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.55841972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55152731
PAW double counting = 28709.81461758 -28041.10546373
entropy T*S EENTRO = -0.02902163
eigenvalues EBANDS = -2013.22343779
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11046898 eV
energy without entropy = -391.08144736 energy(sigma->0) = -391.10079511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) :-0.1608362E-03 (-0.9332210E-05)
number of electron 292.0000070 magnetization 0.1343110
augmentation part -3.3548719 magnetization -0.0155661
Broyden mixing:
rms(total) = 0.21565E-02 rms(broyden)= 0.21562E-02
rms(prec ) = 0.22731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
6.0662 6.5012 3.2828 2.4121 2.0222 1.2599 1.2599 0.9389 0.9389 1.0955
1.0284 1.0284 0.8927 0.8927 0.7456 0.7456 0.7745 0.7745 0.4518 0.6115
0.5937 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.73273813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55184388
PAW double counting = 28710.80813922 -28042.09938135
entropy T*S EENTRO = -0.02884181
eigenvalues EBANDS = -2013.04938063
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11062982 eV
energy without entropy = -391.08178801 energy(sigma->0) = -391.10101588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.7659779E-04 (-0.3471528E-05)
number of electron 292.0000070 magnetization 0.1383174
augmentation part -3.3549546 magnetization -0.0176831
Broyden mixing:
rms(total) = 0.19496E-02 rms(broyden)= 0.19495E-02
rms(prec ) = 0.20400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
6.0779 6.7611 3.2815 2.4035 2.0524 1.4469 1.4469 0.9529 0.9529 1.0953
1.0176 1.0176 0.8810 0.8810 0.8194 0.8194 0.7741 0.7741 0.4518 0.6032
0.6032 0.6055 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.80728165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55159044
PAW double counting = 28710.84440987 -28042.13547719
entropy T*S EENTRO = -0.02870653
eigenvalues EBANDS = -2012.97497036
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11070642 eV
energy without entropy = -391.08199988 energy(sigma->0) = -391.10113757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.6192110E-04 (-0.3206956E-05)
number of electron 292.0000070 magnetization 0.1392585
augmentation part -3.3549865 magnetization -0.0224368
Broyden mixing:
rms(total) = 0.18100E-02 rms(broyden)= 0.18099E-02
rms(prec ) = 0.18824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
6.0593 6.5156 3.2585 1.6156 2.4015 2.0655 1.3255 1.3255 0.9828 0.9828
1.0891 1.0218 1.0218 0.8834 0.8834 0.8459 0.8459 0.7755 0.7755 0.4518
0.6287 0.6287 0.6080 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.85132142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55180939
PAW double counting = 28710.76531581 -28042.05624143
entropy T*S EENTRO = -0.02857256
eigenvalues EBANDS = -2012.93148712
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11076834 eV
energy without entropy = -391.08219578 energy(sigma->0) = -391.10124415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.1379617E-04 (-0.3852118E-06)
number of electron 292.0000070 magnetization 0.1403768
augmentation part -3.3549788 magnetization -0.0225055
Broyden mixing:
rms(total) = 0.17937E-02 rms(broyden)= 0.17937E-02
rms(prec ) = 0.18633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
6.0637 6.5197 3.2649 2.4001 1.2277 2.0608 1.3249 1.3249 0.9820 0.9820
1.0867 1.0220 1.0220 0.8839 0.8839 0.8403 0.8403 0.7755 0.7755 0.4518
0.6291 0.6291 0.6094 0.4003 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.85942195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55184603
PAW double counting = 28710.76123033 -28042.05214240
entropy T*S EENTRO = -0.02853440
eigenvalues EBANDS = -2012.92348875
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11078213 eV
energy without entropy = -391.08224773 energy(sigma->0) = -391.10127067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) :-0.1402361E-04 (-0.3050670E-06)
number of electron 292.0000070 magnetization 0.1458061
augmentation part -3.3549784 magnetization -0.0183643
Broyden mixing:
rms(total) = 0.17868E-02 rms(broyden)= 0.17868E-02
rms(prec ) = 0.18531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
6.1012 6.5051 3.3468 2.7131 2.7131 2.3600 2.0317 1.2337 1.2337 1.0406
1.0406 0.8783 0.8783 1.0082 1.0082 1.0319 0.8633 0.8633 0.8015 0.8015
0.4518 0.6276 0.6276 0.6027 0.4002 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.86406157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55181472
PAW double counting = 28710.71994099 -28042.01084662
entropy T*S EENTRO = -0.02849473
eigenvalues EBANDS = -2012.91887796
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11079616 eV
energy without entropy = -391.08230143 energy(sigma->0) = -391.10129791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.5717571E-04 (-0.4746632E-05)
number of electron 292.0000070 magnetization 0.1520947
augmentation part -3.3549781 magnetization -0.0182488
Broyden mixing:
rms(total) = 0.18352E-02 rms(broyden)= 0.18352E-02
rms(prec ) = 0.18908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
6.1075 6.5145 3.4471 3.4471 3.3583 2.3569 2.0133 1.2242 1.2242 1.0361
1.0361 0.8784 0.8784 1.0004 1.0004 1.0215 0.8694 0.8694 0.8100 0.8100
0.4518 0.6266 0.6266 0.6010 0.4003 0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.88412456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55179394
PAW double counting = 28710.48398144 -28041.77483422
entropy T*S EENTRO = -0.02829837
eigenvalues EBANDS = -2012.89910056
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11085333 eV
energy without entropy = -391.08255496 energy(sigma->0) = -391.10142054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) :-0.5823858E-04 (-0.7110521E-05)
number of electron 292.0000070 magnetization 0.1469241
augmentation part -3.3549956 magnetization -0.0300235
Broyden mixing:
rms(total) = 0.19444E-02 rms(broyden)= 0.19443E-02
rms(prec ) = 0.19956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
6.0856 6.5281 3.3596 2.1688 2.2395 2.2395 2.3464 2.0513 1.2547 1.2547
1.0465 1.0465 0.8763 0.8763 1.0002 1.0002 1.0202 0.8757 0.8757 0.7972
0.7972 0.4518 0.6217 0.6217 0.5981 0.4003 0.5135 0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.91166975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55215518
PAW double counting = 28710.34912702 -28041.64000355
entropy T*S EENTRO = -0.02804885
eigenvalues EBANDS = -2012.87220062
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11091157 eV
energy without entropy = -391.08286272 energy(sigma->0) = -391.10156195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.3766587E-04 (-0.3853033E-05)
number of electron 292.0000070 magnetization 0.1395585
augmentation part -3.3550049 magnetization -0.0313459
Broyden mixing:
rms(total) = 0.19345E-02 rms(broyden)= 0.19344E-02
rms(prec ) = 0.19915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
6.5898 5.9957 4.9718 3.3815 2.2696 2.2696 2.3403 2.0365 1.2637 1.2637
1.0462 1.0462 1.0217 0.8749 0.8749 0.9900 0.9900 0.8969 0.8969 0.7904
0.7904 0.6256 0.6256 0.5979 0.4518 0.4003 0.5444 0.5444 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.89902949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55188932
PAW double counting = 28710.42022650 -28041.71108139
entropy T*S EENTRO = -0.02823785
eigenvalues EBANDS = -2012.88437000
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11087391 eV
energy without entropy = -391.08263606 energy(sigma->0) = -391.10146129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2955
total energy-change (2. order) : 0.4262784E-04 (-0.8195138E-05)
number of electron 292.0000070 magnetization 0.0945819
augmentation part -3.3550126 magnetization -0.0684022
Broyden mixing:
rms(total) = 0.19290E-02 rms(broyden)= 0.19289E-02
rms(prec ) = 0.19915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4020
28.7158 6.1350 6.8312 3.5885 2.4569 2.4569 2.3083 1.4371 1.0563 1.0563
1.1755 1.1755 1.1310 1.0269 1.0269 0.9908 0.9908 0.8664 0.8664 0.7913
0.7913 0.7313 0.7313 0.4518 0.4003 0.6250 0.6250 0.5563 0.5318 0.5318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.88952199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55152641
PAW double counting = 28710.43925628 -28041.73008964
entropy T*S EENTRO = -0.02850298
eigenvalues EBANDS = -2012.89322837
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11083128 eV
energy without entropy = -391.08232830 energy(sigma->0) = -391.10133029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3207
total energy-change (2. order) : 0.2577888E-03 (-0.2953963E-03)
number of electron 292.0000070 magnetization 0.0257580
augmentation part -3.3550782 magnetization -0.0885124
Broyden mixing:
rms(total) = 0.17076E-02 rms(broyden)= 0.17038E-02
rms(prec ) = 0.17797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9076
45.4045 7.0024 6.1329 3.7453 2.6006 2.6006 2.1007 1.3964 1.3964 1.0656
1.0656 1.1341 1.1341 0.8705 0.8705 0.9981 0.9981 1.0084 1.0084 0.8813
0.8813 0.7676 0.7676 0.4003 0.4518 0.6582 0.6196 0.5882 0.5542 0.5542
0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.83488858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.55032451
PAW double counting = 28710.85753115 -28042.14832183
entropy T*S EENTRO = -0.02990885
eigenvalues EBANDS = -2012.94503889
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11057349 eV
energy without entropy = -391.08066463 energy(sigma->0) = -391.10060387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.2503371E-03 (-0.7435447E-03)
number of electron 292.0000070 magnetization 0.0137928
augmentation part -3.3551758 magnetization -0.0251116
Broyden mixing:
rms(total) = 0.14580E-02 rms(broyden)= 0.14449E-02
rms(prec ) = 0.15585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7987
43.6718 6.1331 6.9456 3.8736 2.7575 2.5210 1.9548 1.5751 1.5751 1.0641
1.0641 1.1048 1.1048 1.1875 0.8722 0.8722 0.9835 0.9835 0.9289 0.9289
0.9322 0.7456 0.7456 0.6428 0.6428 0.4003 0.4518 0.6336 0.6336 0.5683
0.5298 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.79997697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54954238
PAW double counting = 28711.14168038 -28042.43225157
entropy T*S EENTRO = -0.03119669
eigenvalues EBANDS = -2012.97784969
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11032315 eV
energy without entropy = -391.07912646 energy(sigma->0) = -391.09992426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3540
total energy-change (2. order) :-0.1153863E-03 (-0.5089990E-04)
number of electron 292.0000070 magnetization 0.0017421
augmentation part -3.3551613 magnetization -0.0227871
Broyden mixing:
rms(total) = 0.22583E-02 rms(broyden)= 0.22569E-02
rms(prec ) = 0.23086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6547
40.4174 6.1336 6.8169 4.2125 2.7073 2.5791 1.9154 1.4672 1.4672 1.3701
1.0696 1.0696 1.0775 1.0775 1.0176 1.0176 1.0534 1.0534 0.8716 0.8716
0.9379 0.8312 0.8312 0.7473 0.7473 0.6263 0.6263 0.6000 0.4003 0.4518
0.5234 0.5234 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.83292430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54901664
PAW double counting = 28710.55337387 -28041.84392177
entropy T*S EENTRO = -0.03136565
eigenvalues EBANDS = -2012.94434633
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11043854 eV
energy without entropy = -391.07907289 energy(sigma->0) = -391.09998332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) :-0.1342290E-03 (-0.3035907E-04)
number of electron 292.0000070 magnetization -0.0017764
augmentation part -3.3550834 magnetization -0.0097940
Broyden mixing:
rms(total) = 0.11318E-02 rms(broyden)= 0.11306E-02
rms(prec ) = 0.11882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5445
37.4742 6.1338 6.6628 4.7529 2.8218 2.5648 1.7088 1.7088 1.7414 1.7414
1.1561 1.1561 1.0649 1.0649 1.0120 1.0120 0.8709 0.8709 1.0415 1.0415
0.8526 0.8526 0.8984 0.6992 0.6992 0.4003 0.4518 0.6459 0.6459 0.5402
0.5402 0.6009 0.5425 0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.89760887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54777081
PAW double counting = 28709.59240379 -28040.88281091
entropy T*S EENTRO = -0.03142225
eigenvalues EBANDS = -2012.87863435
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11057277 eV
energy without entropy = -391.07915052 energy(sigma->0) = -391.10009868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.1108148E-03 (-0.1348651E-04)
number of electron 292.0000070 magnetization -0.0068726
augmentation part -3.3549873 magnetization -0.0110128
Broyden mixing:
rms(total) = 0.12265E-02 rms(broyden)= 0.12262E-02
rms(prec ) = 0.12681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5439
37.7763 6.1340 6.4559 5.7170 2.9600 2.5047 2.1680 2.1680 1.5424 1.5424
1.0623 1.0623 1.1223 1.1223 1.0790 1.0790 1.0183 1.0183 0.8719 0.8719
0.8452 0.8452 0.8245 0.8245 0.7501 0.7501 0.6799 0.4003 0.4518 0.6254
0.5897 0.5897 0.5364 0.5364 0.5121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32642.96908149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54801682
PAW double counting = 28709.34605279 -28040.63639428
entropy T*S EENTRO = -0.03146833
eigenvalues EBANDS = -2012.80753810
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11068358 eV
energy without entropy = -391.07921525 energy(sigma->0) = -391.10019414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3018
total energy-change (2. order) :-0.9433310E-04 (-0.1071296E-04)
number of electron 292.0000070 magnetization -0.0099702
augmentation part -3.3549609 magnetization -0.0069429
Broyden mixing:
rms(total) = 0.10740E-02 rms(broyden)= 0.10738E-02
rms(prec ) = 0.10959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5557
37.8357 6.1341 6.7771 6.7771 3.1344 2.4513 2.4020 2.4020 1.3703 1.2943
1.2943 1.0728 1.0728 1.0550 1.0550 1.1257 1.0797 1.0797 1.0057 1.0057
0.8705 0.8705 0.8731 0.8731 0.7689 0.7689 0.6880 0.4003 0.4518 0.6180
0.6180 0.6002 0.6002 0.5311 0.5311 0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32643.04614839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54813544
PAW double counting = 28709.40675026 -28040.69696959
entropy T*S EENTRO = -0.03147761
eigenvalues EBANDS = -2012.73079702
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11077791 eV
energy without entropy = -391.07930031 energy(sigma->0) = -391.10028538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2955
total energy-change (2. order) :-0.7289583E-04 (-0.5847979E-05)
number of electron 292.0000070 magnetization -0.0166222
augmentation part -3.3549893 magnetization -0.0080315
Broyden mixing:
rms(total) = 0.66359E-03 rms(broyden)= 0.66309E-03
rms(prec ) = 0.68725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5850
39.5173 6.1340 6.9938 6.9938 3.2346 2.5406 2.3450 2.1880 2.1880 1.0705
1.0705 1.0532 1.0532 1.2866 1.2866 1.1345 1.1345 0.8709 0.8709 0.9513
0.9513 0.9738 0.9738 0.9822 0.8114 0.8114 0.6935 0.6935 0.4003 0.4518
0.5335 0.5335 0.6045 0.6045 0.6077 0.5828 0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32643.12213609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54860227
PAW double counting = 28709.69929322 -28040.98953657
entropy T*S EENTRO = -0.03147118
eigenvalues EBANDS = -2012.65533147
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11085081 eV
energy without entropy = -391.07937963 energy(sigma->0) = -391.10036042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2991
total energy-change (2. order) :-0.3007995E-04 (-0.1074389E-04)
number of electron 292.0000070 magnetization -0.0069005
augmentation part -3.3550347 magnetization 0.0095382
Broyden mixing:
rms(total) = 0.64686E-03 rms(broyden)= 0.64652E-03
rms(prec ) = 0.67109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5594
39.1102 7.3747 7.3747 6.1340 3.4732 2.6946 2.3982 2.1441 2.1441 1.3306
1.3306 1.0642 1.0642 1.1875 1.1875 1.0034 1.0034 0.8698 0.8698 0.9837
0.9837 1.0065 1.0065 0.9834 0.8273 0.8273 0.6946 0.6946 0.6517 0.6517
0.4003 0.4518 0.6247 0.5312 0.5312 0.5806 0.5330 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32643.15703936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54882397
PAW double counting = 28710.00213797 -28041.29236907
entropy T*S EENTRO = -0.03144539
eigenvalues EBANDS = -2012.62071802
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11088089 eV
energy without entropy = -391.07943550 energy(sigma->0) = -391.10039909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.3513365E-04 (-0.9726452E-05)
number of electron 292.0000070 magnetization -0.0034469
augmentation part -3.3550525 magnetization 0.0024107
Broyden mixing:
rms(total) = 0.40000E-03 rms(broyden)= 0.39946E-03
rms(prec ) = 0.41731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5394
38.9270 7.5794 7.5794 6.1340 3.8301 2.6686 2.2334 2.2334 1.9303 1.9303
1.2571 1.2571 1.0682 1.0682 1.0321 1.0321 1.2143 1.2143 0.9966 0.9966
0.8706 0.8706 0.9143 0.9143 0.8804 0.7618 0.7618 0.7143 0.7143 0.4003
0.4518 0.6384 0.6384 0.6174 0.6174 0.5348 0.5348 0.5099 0.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32643.20602685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54921362
PAW double counting = 28710.18483171 -28041.47513745
entropy T*S EENTRO = -0.03148935
eigenvalues EBANDS = -2012.57203670
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11091602 eV
energy without entropy = -391.07942667 energy(sigma->0) = -391.10041957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.1697765E-04 (-0.1607590E-05)
number of electron 292.0000070 magnetization 0.0022704
augmentation part -3.3550821 magnetization 0.0048879
Broyden mixing:
rms(total) = 0.30848E-03 rms(broyden)= 0.30811E-03
rms(prec ) = 0.32122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5241
38.1318 8.8855 7.5565 6.1341 4.0973 2.7288 2.3974 2.3974 1.9551 1.9551
1.2098 1.2098 1.0663 1.0663 1.2694 1.2694 1.0158 1.0158 0.9885 0.9885
0.8701 0.8701 0.9190 0.9190 0.9695 0.7756 0.7756 0.7760 0.6637 0.6637
0.4003 0.4518 0.6224 0.6224 0.6205 0.5386 0.5386 0.5636 0.5324 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32643.24058976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54945387
PAW double counting = 28710.45232174 -28041.74258720
entropy T*S EENTRO = -0.03148806
eigenvalues EBANDS = -2012.53777259
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11093300 eV
energy without entropy = -391.07944494 energy(sigma->0) = -391.10043698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.8897614E-05 (-0.4773540E-05)
number of electron 292.0000070 magnetization 0.0022704
augmentation part -3.3550821 magnetization 0.0048879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21029.03467635
-Hartree energ DENC = -32643.26555212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.54954584
PAW double counting = 28710.61375032 -28041.90407125
entropy T*S EENTRO = -0.03149210
eigenvalues EBANDS = -2012.51285159
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.11094190 eV
energy without entropy = -391.07944980 energy(sigma->0) = -391.10044453
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.9246 2 -89.1538 3 -88.6696 4 -89.2520 5 -89.3368
6 -89.3281 7 -89.0044 8 -88.8979 9 -88.9790 10 -88.8918
11 -88.9197 12 -89.3045 13 -89.2054 14 -89.4931 15 -89.8357
16 -89.0354 17 -89.2843 18 -89.1050 19 -89.1454 20 -89.0547
21 -89.4977 22 -88.7591 23 -89.2385 24 -88.9812 25 -89.1256
26 -88.8876 27 -88.8559 28 -89.0948 29 -88.9123 30 -89.0566
31 -89.4591 32 -89.0220 33 -89.3400 34 -89.4132 35 -89.8125
36 -89.1925 37 -88.9182 38 -89.1098 39 -89.8515 40 -91.2108
41 -76.4764 42 -76.5761 43 -75.7469 44 -76.2104 45 -76.3289
46 -76.2774 47 -76.2856 48 -76.9980 49 -76.7232 50 -76.3876
51 -76.4581 52 -75.8819 53 -76.0147 54 -76.6529 55 -96.2628
56 -95.7037 57 -96.2219 58 -96.5889 59 -39.4729 60 -39.5478
61 -39.4742 62 -39.6216 63 -39.5065 64 -40.7909 65 -37.9100
66 -37.9291 67 -40.8622 68 -40.3945 69 -40.0422 70 -39.5553
71 -39.6471 72 -40.0293 73 -37.9512 74 -67.5820
E-fermi : 0.1043 XC(G=0): -5.5679 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5552 1.00000
2 -21.1356 1.00000
3 -21.0377 1.00000
4 -20.8102 1.00000
5 -20.6377 1.00000
6 -20.6228 1.00000
7 -20.5435 1.00000
8 -20.5229 1.00000
9 -20.4377 1.00000
10 -20.3772 1.00000
11 -20.2283 1.00000
12 -19.9971 1.00000
13 -19.9757 1.00000
14 -19.9256 1.00000
15 -16.8592 1.00000
16 -16.1190 1.00000
17 -15.9313 1.00000
18 -15.8525 1.00000
19 -15.5162 1.00000
20 -11.3997 1.00000
21 -10.9877 1.00000
22 -10.7777 1.00000
23 -10.5334 1.00000
24 -10.3815 1.00000
25 -10.2608 1.00000
26 -10.0789 1.00000
27 -9.9765 1.00000
28 -9.9274 1.00000
29 -9.6296 1.00000
30 -9.5436 1.00000
31 -9.4637 1.00000
32 -9.4338 1.00000
33 -9.3319 1.00000
34 -9.1651 1.00000
35 -9.0696 1.00000
36 -8.9893 1.00000
37 -8.9662 1.00000
38 -8.8143 1.00000
39 -8.7922 1.00000
40 -8.7336 1.00000
41 -8.6292 1.00000
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44 -8.2441 1.00000
45 -8.0112 1.00000
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52 -7.0571 1.00000
53 -6.9720 1.00000
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55 -6.7839 1.00000
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61 -6.2130 1.00000
62 -6.2034 1.00000
63 -6.1062 1.00000
64 -6.0466 1.00000
65 -5.9939 1.00000
66 -5.9467 1.00000
67 -5.8904 1.00000
68 -5.8192 1.00000
69 -5.6370 1.00000
70 -5.5361 1.00000
71 -5.5210 1.00000
72 -5.4383 1.00000
73 -5.3641 1.00000
74 -5.2051 1.00000
75 -5.1738 1.00000
76 -4.9862 1.00000
77 -4.9618 1.00000
78 -4.9154 1.00000
79 -4.8434 1.00000
80 -4.7993 1.00000
81 -4.7829 1.00000
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85 -4.3531 1.00000
86 -4.2655 1.00000
87 -4.2275 1.00000
88 -4.1999 1.00000
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90 -4.0885 1.00000
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92 -3.9970 1.00000
93 -3.9678 1.00000
94 -3.9049 1.00000
95 -3.8428 1.00000
96 -3.8164 1.00000
97 -3.7779 1.00000
98 -3.7378 1.00000
99 -3.7129 1.00000
100 -3.6959 1.00000
101 -3.6302 1.00000
102 -3.5998 1.00000
103 -3.4374 1.00000
104 -3.3354 1.00000
105 -3.2293 1.00000
106 -3.1875 1.00000
107 -3.1386 1.00000
108 -3.0929 1.00000
109 -3.0630 1.00000
110 -3.0157 1.00000
111 -2.9476 1.00000
112 -2.9240 1.00000
113 -2.8864 1.00000
114 -2.8133 1.00000
115 -2.7565 1.00000
116 -2.6908 1.00000
117 -2.6441 1.00000
118 -2.5828 1.00000
119 -2.5154 1.00000
120 -2.2176 1.00000
121 -2.1437 1.00000
122 -2.1167 1.00000
123 -1.9212 1.00000
124 -1.9140 1.00000
125 -1.8045 1.00000
126 -1.7533 1.00000
127 -1.7075 1.00000
128 -1.5627 1.00000
129 -1.5450 1.00000
130 -1.4685 1.00000
131 -1.4315 1.00000
132 -1.3623 1.00000
133 -1.3317 1.00000
134 -1.2839 1.00000
135 -1.2662 1.00000
136 -1.1009 1.00000
137 -1.0200 1.00000
138 -0.9413 1.00000
139 -0.9242 1.00000
140 -0.8094 1.00000
141 -0.7038 1.00000
142 -0.6870 1.00000
143 -0.4464 1.00035
144 -0.1085 1.03057
145 -0.0360 0.96041
146 0.1394 0.35415
147 0.5233 -0.00582
148 0.6264 -0.00070
149 0.8913 -0.00000
150 1.2593 -0.00000
151 1.3898 -0.00000
152 1.5163 -0.00000
153 1.5512 -0.00000
154 1.6591 -0.00000
155 1.7485 -0.00000
156 1.7800 -0.00000
157 1.8334 -0.00000
158 1.8923 -0.00000
159 1.9995 -0.00000
160 2.1232 -0.00000
161 2.1897 -0.00000
162 2.2685 -0.00000
163 2.3059 -0.00000
164 2.3984 -0.00000
165 2.4437 -0.00000
166 2.4747 -0.00000
167 2.6824 -0.00000
168 2.7761 -0.00000
169 2.9290 -0.00000
170 2.9753 -0.00000
171 3.1269 -0.00000
172 3.1881 -0.00000
173 3.2469 -0.00000
174 3.2696 -0.00000
175 3.2805 -0.00000
176 3.3834 -0.00000
177 3.4623 -0.00000
178 3.4975 -0.00000
179 3.5473 -0.00000
180 3.6250 -0.00000
181 3.6434 -0.00000
182 3.7691 -0.00000
183 3.8307 -0.00000
184 3.8732 -0.00000
185 3.9929 -0.00000
186 4.0070 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5546 1.00000
2 -21.1343 1.00000
3 -20.8884 1.00000
4 -20.8591 1.00000
5 -20.8090 1.00000
6 -20.6354 1.00000
7 -20.6193 1.00000
8 -20.5451 1.00000
9 -20.3795 1.00000
10 -20.2405 1.00000
11 -20.1234 1.00000
12 -20.0848 1.00000
13 -19.9884 1.00000
14 -19.9417 1.00000
15 -16.8547 1.00000
16 -16.1150 1.00000
17 -15.9397 1.00000
18 -15.8542 1.00000
19 -15.5184 1.00000
20 -11.1934 1.00000
21 -10.8416 1.00000
22 -10.7653 1.00000
23 -10.4760 1.00000
24 -10.3933 1.00000
25 -10.1689 1.00000
26 -10.1027 1.00000
27 -10.0284 1.00000
28 -9.8780 1.00000
29 -9.8649 1.00000
30 -9.7411 1.00000
31 -9.6812 1.00000
32 -9.5268 1.00000
33 -9.5060 1.00000
34 -9.4240 1.00000
35 -9.2303 1.00000
36 -9.0824 1.00000
37 -9.0231 1.00000
38 -8.7933 1.00000
39 -8.7382 1.00000
40 -8.6572 1.00000
41 -8.6344 1.00000
42 -8.5499 1.00000
43 -8.3956 1.00000
44 -8.1716 1.00000
45 -7.9116 1.00000
46 -7.8258 1.00000
47 -7.7752 1.00000
48 -7.7081 1.00000
49 -7.5769 1.00000
50 -7.4979 1.00000
51 -7.3146 1.00000
52 -7.1128 1.00000
53 -7.0340 1.00000
54 -6.8230 1.00000
55 -6.6849 1.00000
56 -6.5579 1.00000
57 -6.2949 1.00000
58 -6.1852 1.00000
59 -6.1786 1.00000
60 -6.1304 1.00000
61 -6.0316 1.00000
62 -5.9587 1.00000
63 -5.9457 1.00000
64 -5.8968 1.00000
65 -5.8324 1.00000
66 -5.6754 1.00000
67 -5.5995 1.00000
68 -5.5862 1.00000
69 -5.4155 1.00000
70 -5.4016 1.00000
71 -5.3244 1.00000
72 -5.2380 1.00000
73 -5.1721 1.00000
74 -5.1038 1.00000
75 -5.0103 1.00000
76 -4.9033 1.00000
77 -4.8654 1.00000
78 -4.8031 1.00000
79 -4.7827 1.00000
80 -4.7204 1.00000
81 -4.6407 1.00000
82 -4.5643 1.00000
83 -4.4990 1.00000
84 -4.4617 1.00000
85 -4.4170 1.00000
86 -4.3613 1.00000
87 -4.3335 1.00000
88 -4.2714 1.00000
89 -4.2117 1.00000
90 -4.1404 1.00000
91 -4.1177 1.00000
92 -4.0665 1.00000
93 -4.0334 1.00000
94 -3.9552 1.00000
95 -3.9508 1.00000
96 -3.9073 1.00000
97 -3.8491 1.00000
98 -3.7522 1.00000
99 -3.6465 1.00000
100 -3.6145 1.00000
101 -3.5622 1.00000
102 -3.5517 1.00000
103 -3.5303 1.00000
104 -3.4542 1.00000
105 -3.3546 1.00000
106 -3.2776 1.00000
107 -3.2061 1.00000
108 -3.1631 1.00000
109 -3.1307 1.00000
110 -3.0959 1.00000
111 -3.0371 1.00000
112 -3.0225 1.00000
113 -2.9478 1.00000
114 -2.9244 1.00000
115 -2.8678 1.00000
116 -2.7771 1.00000
117 -2.7687 1.00000
118 -2.7481 1.00000
119 -2.6153 1.00000
120 -2.5328 1.00000
121 -2.4894 1.00000
122 -2.4297 1.00000
123 -2.3357 1.00000
124 -2.2345 1.00000
125 -2.1853 1.00000
126 -2.1378 1.00000
127 -2.0235 1.00000
128 -1.9748 1.00000
129 -1.8203 1.00000
130 -1.7100 1.00000
131 -1.5785 1.00000
132 -1.5306 1.00000
133 -1.4233 1.00000
134 -1.3785 1.00000
135 -1.3395 1.00000
136 -1.2744 1.00000
137 -1.2423 1.00000
138 -1.1483 1.00000
139 -1.0910 1.00000
140 -1.0627 1.00000
141 -0.9265 1.00000
142 -0.8797 1.00000
143 -0.7711 1.00000
144 -0.6663 1.00000
145 -0.2818 1.00994
146 0.0484 0.72684
147 0.0979 0.52708
148 0.6085 -0.00105
149 0.9812 -0.00000
150 1.2439 -0.00000
151 1.5281 -0.00000
152 1.6045 -0.00000
153 1.8458 -0.00000
154 1.8976 -0.00000
155 1.9757 -0.00000
156 2.1739 -0.00000
157 2.2752 -0.00000
158 2.3312 -0.00000
159 2.3610 -0.00000
160 2.6259 -0.00000
161 2.7179 -0.00000
162 2.7648 -0.00000
163 2.8470 -0.00000
164 2.8909 -0.00000
165 2.9484 -0.00000
166 3.0461 -0.00000
167 3.1350 -0.00000
168 3.1813 -0.00000
169 3.2830 -0.00000
170 3.3178 -0.00000
171 3.3486 -0.00000
172 3.4104 -0.00000
173 3.5208 -0.00000
174 3.5559 -0.00000
175 3.6365 -0.00000
176 3.6842 -0.00000
177 3.7808 -0.00000
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180 3.9886 -0.00000
181 4.0163 -0.00000
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183 4.2107 -0.00000
184 4.2177 -0.00000
185 4.2647 -0.00000
186 4.3589 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -21.1352 1.00000
3 -21.0372 1.00000
4 -20.8118 1.00000
5 -20.6382 1.00000
6 -20.6201 1.00000
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128 -1.6912 1.00000
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130 -1.5094 1.00000
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140 -0.8196 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.085 26.631 -0.003 -0.001 0.001 -0.006 -0.002 0.001
26.631 37.165 -0.004 -0.002 0.001 -0.008 -0.003 0.001
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-0.001 -0.002 0.000 4.280 0.001 0.000 7.980 0.001
0.001 0.001 -0.000 0.001 4.280 -0.000 0.001 7.980
-0.006 -0.008 7.980 0.000 -0.000 14.889 0.001 -0.000
-0.002 -0.003 0.000 7.980 0.001 0.001 14.890 0.002
0.001 0.001 -0.000 0.001 7.980 -0.000 0.002 14.889
pseudopotential strength for first ion, spin component: 2
19.085 26.631 -0.003 -0.001 0.001 -0.006 -0.002 0.001
26.631 37.165 -0.004 -0.002 0.001 -0.008 -0.003 0.001
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0.001 0.001 -0.000 0.001 4.280 -0.000 0.001 7.980
-0.006 -0.008 7.980 0.000 -0.000 14.889 0.001 -0.000
-0.002 -0.003 0.000 7.980 0.001 0.001 14.890 0.002
0.001 0.001 -0.000 0.001 7.980 -0.000 0.002 14.889
total augmentation occupancy for first ion, spin component: 1
5.608 -2.126 0.122 -0.056 -0.071 -0.041 0.022 0.031
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0.122 -0.054 2.751 -0.032 0.051 -0.613 0.001 -0.020
-0.056 0.064 -0.032 2.879 0.165 0.001 -0.651 -0.052
-0.071 0.056 0.051 0.165 3.112 -0.020 -0.051 -0.702
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0.022 -0.020 0.001 -0.651 -0.051 0.001 0.157 0.017
0.031 -0.021 -0.020 -0.052 -0.702 0.006 0.017 0.171
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------