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 2024.09.16 20:06:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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
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 0.021 0.462 0.074- 3 2.31 12 2.35 22 2.39 18 2.41
2 0.012 0.543 0.434- 43 1.72 23 2.34 4 2.35 11 2.37
3 0.273 0.464 0.190- 1 2.31 10 2.33 4 2.35 20 2.38
4 0.264 0.541 0.311- 44 1.78 21 2.34 3 2.35 2 2.35
5 0.006 0.239 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.256 0.239 0.316- 50 1.73 24 2.29 5 2.29 8 2.33
7 0.006 0.312 0.062- 8 2.34 27 2.34 18 2.37
8 0.256 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.006 0.388 0.436- 10 2.34 29 2.34 11 2.37 16 2.37
10 0.256 0.388 0.312- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.013 0.466 0.557- 32 2.33 9 2.37 2 2.37 13 2.37
12 0.019 0.541 0.958- 45 1.72 14 2.31 1 2.35 33 2.38
13 0.258 0.470 0.690- 11 2.37 30 2.37 14 2.44 19 2.45
14 0.241 0.550 0.816- 41 1.82 12 2.31 31 2.34 13 2.44
15 0.256 0.239 0.816- 51 1.64 34 2.29 17 2.33
16 0.006 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.256 0.312 0.686- 15 2.33 16 2.34 19 2.37
18 0.006 0.388 0.936- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.256 0.388 0.812- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.514 0.468 0.052- 48 2.00 3 2.38 37 2.39 22 2.39 31 2.48
21 0.517 0.542 0.432- 42 1.89 4 2.34 23 2.35 30 2.36
22 0.757 0.463 0.191- 29 2.31 23 2.31 1 2.39 20 2.39
23 0.766 0.540 0.306- 46 1.72 22 2.31 2 2.34 21 2.35
24 0.506 0.239 0.431- 6 2.29 25 2.29
25 0.756 0.239 0.316- 52 1.71 24 2.29 5 2.29 27 2.33
26 0.506 0.312 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.756 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.506 0.388 0.436- 10 2.34 29 2.34 30 2.40
29 0.756 0.388 0.312- 22 2.31 9 2.34 28 2.34 27 2.37
30 0.507 0.466 0.560- 32 2.34 21 2.36 13 2.37 28 2.40
31 0.490 0.553 0.941- 47 1.70 14 2.34 33 2.38 20 2.48
32 0.762 0.466 0.679- 11 2.33 30 2.34 33 2.42 38 2.44
33 0.757 0.531 0.842- 48 1.73 31 2.38 12 2.38 32 2.42
34 0.506 0.239 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.756 0.239 0.816- 54 1.68 34 2.29 36 2.33
36 0.756 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.506 0.388 0.936- 19 2.34 38 2.34 26 2.37 20 2.39
38 0.756 0.388 0.812- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.103 0.667 0.792- 41 1.63 57 2.02 55 2.04 59 2.11
40 0.523 0.671 0.475- 42 1.59 75 1.96 58 2.00 56 2.02
41 0.184 0.611 0.741- 39 1.63 14 1.82
42 0.507 0.609 0.503- 40 1.59 21 1.89
43 0.005 0.601 0.519- 60 0.95 2 1.72
44 0.272 0.601 0.226- 61 1.05 4 1.78
45 0.034 0.594 0.056- 62 1.03 12 1.72
46 0.771 0.593 0.206- 63 1.01 23 1.72
47 0.512 0.606 0.039- 64 1.01 31 1.70
48 0.712 0.477 0.934- 65 1.01 33 1.73 20 2.00
49 0.989 0.185 0.529- 68 0.97 5 1.73
50 0.246 0.185 0.219- 69 0.98 6 1.73
51 0.186 0.179 0.789- 70 0.99 15 1.64
52 0.786 0.184 0.227- 71 0.99 25 1.71
53 0.515 0.186 0.029- 72 0.99 34 1.70
54 0.821 0.182 0.752- 73 1.00 35 1.68
55 0.260 0.702 0.920- 39 2.04
56 0.718 0.694 0.362- 40 2.02
57 0.854 0.665 0.853- 39 2.02
58 0.530 0.708 0.637- 40 2.00
59 0.085 0.720 0.642- 39 2.11
60 0.074 0.598 0.592- 43 0.95
61 0.176 0.598 0.157- 44 1.05
62 0.926 0.596 0.112- 45 1.03
63 0.671 0.597 0.147- 46 1.01
64 0.418 0.606 0.104- 47 1.01
65 0.813 0.452 0.945- 48 1.01
66 0.208 0.693 0.446- 75 0.91
67 0.297 0.672 0.319- 75 0.93
68 1.000 0.151 0.489- 49 0.97
69 0.128 0.176 0.192- 50 0.98
70 0.059 0.174 0.773- 51 0.99
71 0.702 0.180 0.159- 52 0.99
72 0.414 0.183 0.086- 53 0.99
73 0.858 0.184 0.664- 54 1.00
74 0.330 0.704 0.364- 75 0.57
75 0.300 0.689 0.395- 74 0.57 66 0.91 67 0.93 40 1.96
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.020577510 0.462415990 0.074012130
0.011607160 0.543339990 0.434227710
0.273443240 0.463874630 0.190163830
0.264036600 0.541024600 0.310580490
0.006350440 0.238824740 0.431303940
0.256350440 0.238824740 0.316318540
0.006350440 0.311742100 0.061921080
0.256350440 0.311742100 0.185701400
0.006350440 0.388246230 0.435533530
0.256350440 0.388246230 0.312088950
0.012756030 0.465956210 0.556840970
0.018999150 0.540793390 0.958435540
0.257862350 0.469739550 0.690494110
0.241388180 0.549528370 0.816401070
0.256350440 0.238824740 0.816318540
0.006350440 0.311742100 0.561921080
0.256350440 0.311742100 0.685701400
0.006350440 0.388246230 0.935533530
0.256350440 0.388246230 0.812088950
0.513932710 0.468315460 0.052280010
0.516677230 0.541610940 0.432088810
0.756594310 0.463330170 0.190994930
0.766410290 0.540333760 0.305879460
0.506350440 0.238824740 0.431303940
0.756350440 0.238824740 0.316318540
0.506350440 0.311742100 0.061921080
0.756350440 0.311742100 0.185701400
0.506350440 0.388246230 0.435533530
0.756350440 0.388246230 0.312088950
0.506790650 0.466284510 0.560356410
0.490054670 0.553440040 0.941360210
0.761956740 0.465817320 0.679136600
0.757266810 0.530979920 0.841989730
0.506350440 0.238824740 0.931303940
0.756350440 0.238824740 0.816318540
0.756350440 0.311742100 0.685701400
0.506350440 0.388246230 0.935533530
0.756350440 0.388246230 0.812088950
0.103378870 0.666827420 0.791700180
0.522654600 0.670960040 0.474875790
0.184325780 0.611441610 0.740791540
0.506861960 0.609496820 0.503362120
0.004820520 0.600661500 0.519415580
0.271633590 0.601210340 0.225678070
0.033794570 0.594476470 0.055744360
0.771010670 0.593192060 0.206420560
0.511633480 0.605795350 0.038967140
0.711910590 0.476633570 0.933677290
0.989174660 0.184997280 0.528633870
0.246459520 0.184645990 0.218698540
0.185934440 0.178676120 0.789109570
0.786311170 0.183723820 0.227483330
0.514905760 0.186338310 0.029384250
0.821261320 0.181826370 0.752054430
0.260016530 0.702006640 0.919909230
0.717932570 0.694301760 0.361767860
0.854244860 0.665106130 0.853270810
0.530164370 0.708420350 0.637220140
0.085185980 0.719878910 0.642443310
0.073788560 0.597596840 0.592046680
0.175565430 0.598191070 0.157256570
0.926178730 0.595700700 0.112093490
0.670566810 0.596914150 0.147398190
0.418173970 0.605793520 0.104318550
0.813158300 0.451675430 0.945124480
0.207501750 0.692508660 0.446144880
0.296520480 0.671925200 0.318938430
0.999641820 0.150667460 0.488721510
0.127668590 0.176007880 0.192439570
0.059475080 0.174200370 0.773010380
0.701503230 0.179862970 0.159148860
0.413555380 0.182587180 0.085766870
0.858371720 0.184051320 0.663605520
0.329711920 0.704232400 0.363634820
0.300484790 0.688679160 0.395272430
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 187
number of dos NEDOS = 301 number of ions NIONS = 75
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 5 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 = 299.0000 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. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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 37
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.02057751 0.46241599 0.07401213
0.01160716 0.54333999 0.43422771
0.27344324 0.46387463 0.19016383
0.26403660 0.54102460 0.31058049
0.00635044 0.23882474 0.43130394
0.25635044 0.23882474 0.31631854
0.00635044 0.31174210 0.06192108
0.25635044 0.31174210 0.18570140
0.00635044 0.38824623 0.43553353
0.25635044 0.38824623 0.31208895
0.01275603 0.46595621 0.55684097
0.01899915 0.54079339 0.95843554
0.25786235 0.46973955 0.69049411
0.24138818 0.54952837 0.81640107
0.25635044 0.23882474 0.81631854
0.00635044 0.31174210 0.56192108
0.25635044 0.31174210 0.68570140
0.00635044 0.38824623 0.93553353
0.25635044 0.38824623 0.81208895
0.51393271 0.46831546 0.05228001
0.51667723 0.54161094 0.43208881
0.75659431 0.46333017 0.19099493
0.76641029 0.54033376 0.30587946
0.50635044 0.23882474 0.43130394
0.75635044 0.23882474 0.31631854
0.50635044 0.31174210 0.06192108
0.75635044 0.31174210 0.18570140
0.50635044 0.38824623 0.43553353
0.75635044 0.38824623 0.31208895
0.50679065 0.46628451 0.56035641
0.49005467 0.55344004 0.94136021
0.76195674 0.46581732 0.67913660
0.75726681 0.53097992 0.84198973
0.50635044 0.23882474 0.93130394
0.75635044 0.23882474 0.81631854
0.75635044 0.31174210 0.68570140
0.50635044 0.38824623 0.93553353
0.75635044 0.38824623 0.81208895
0.10337887 0.66682742 0.79170018
0.52265460 0.67096004 0.47487579
0.18432578 0.61144161 0.74079154
0.50686196 0.60949682 0.50336212
0.00482052 0.60066150 0.51941558
0.27163359 0.60121034 0.22567807
0.03379457 0.59447647 0.05574436
0.77101067 0.59319206 0.20642056
0.51163348 0.60579535 0.03896714
0.71191059 0.47663357 0.93367729
0.98917466 0.18499728 0.52863387
0.24645952 0.18464599 0.21869854
0.18593444 0.17867612 0.78910957
0.78631117 0.18372382 0.22748333
0.51490576 0.18633831 0.02938425
0.82126132 0.18182637 0.75205443
0.26001653 0.70200664 0.91990923
0.71793257 0.69430176 0.36176786
0.85424486 0.66510613 0.85327081
0.53016437 0.70842035 0.63722014
0.08518598 0.71987891 0.64244331
0.07378856 0.59759684 0.59204668
0.17556543 0.59819107 0.15725657
0.92617873 0.59570070 0.11209349
0.67056681 0.59691415 0.14739819
0.41817397 0.60579352 0.10431855
0.81315830 0.45167543 0.94512448
0.20750175 0.69250866 0.44614488
0.29652048 0.67192520 0.31893843
0.99964182 0.15066746 0.48872151
0.12766859 0.17600788 0.19243957
0.05947508 0.17420037 0.77301038
0.70150323 0.17986297 0.15914886
0.41355538 0.18258718 0.08576687
0.85837172 0.18405132 0.66360552
0.32971192 0.70423240 0.36363482
0.30048479 0.68867916 0.39527243
position of ions in cartesian coordinates (Angst):
0.15768752 11.71123985 0.80208870
0.08894683 13.76073725 4.70583859
2.09542289 11.74818165 2.06085487
2.02333887 13.70209722 3.36584152
0.04866406 6.04852313 4.67415294
1.96443906 6.04852313 3.42802626
0.04866406 7.89524277 0.67105484
1.96443906 7.89524277 2.01249435
0.04866406 9.83280167 4.71999010
1.96443906 9.83280167 3.38218909
0.09775073 11.80090017 6.03463037
0.14559239 13.69624155 10.38681514
1.97602497 11.89671779 7.48306420
1.84978176 13.91746540 8.84755066
1.96443906 6.04852313 8.84665626
0.04866406 7.89524277 6.08968484
1.96443906 7.89524277 7.43112435
0.04866406 9.83280167 10.13862010
1.96443906 9.83280167 8.80081909
3.93831775 11.86065100 0.56657206
3.95934928 13.71694699 4.68265878
5.79785786 11.73439255 2.06986172
5.87307869 13.68460087 3.31489524
3.88021406 6.04852313 4.67415294
5.79598906 6.04852313 3.42802626
3.88021406 7.89524277 0.67105484
5.79598906 7.89524277 2.01249435
3.88021406 9.83280167 4.71999010
5.79598906 9.83280167 3.38218909
3.88358743 11.80921476 6.07272811
3.75533794 14.01653314 10.20176535
5.83895069 11.79738261 7.35997991
5.80301129 13.44770365 9.12486162
3.88021406 6.04852313 10.09278294
5.79598906 6.04852313 8.84665626
5.79598906 7.89524277 7.43112435
3.88021406 9.83280167 10.13862010
5.79598906 9.83280167 8.80081909
0.79220262 16.88820460 8.57986069
4.00515447 16.99286817 5.14635240
1.41250688 15.48549250 8.02815052
3.88413389 15.43623836 5.45506617
0.03694013 15.21247328 5.62904169
2.08155536 15.22637331 2.44573192
0.25897117 15.05582997 0.60411612
5.90833187 15.02330075 2.23703328
3.92069852 15.34249419 0.42229703
5.45544204 12.07131712 10.11850355
7.58014434 4.68527811 5.72894269
1.88864395 4.67638127 2.37009294
1.42483421 4.52518715 8.55178558
6.02558113 4.65302621 2.46529599
3.94577433 4.71924131 0.31844476
6.29340762 4.60497101 8.15020939
1.99253267 17.77916057 9.96929550
5.50158908 17.58402523 3.92057236
6.54616379 16.84461087 9.24711762
4.06270258 17.94159547 6.90572033
0.65278868 18.23179725 6.96232519
0.56544911 15.13485709 6.41616380
1.34537545 15.14990668 1.70423034
7.09740023 15.08683507 1.21478630
5.13862052 15.11756715 1.59739251
3.20450895 15.34244785 1.13052725
6.23131337 11.43922228 10.24255972
1.59010666 17.53861282 4.83498806
2.27226609 17.01731200 3.45641869
7.66035523 3.81583423 5.29640207
0.97833717 4.45761077 2.08551765
0.45576349 4.41183341 8.37731447
5.37568940 4.55524555 1.72473757
3.16911623 4.62423944 0.92947787
6.57778833 4.66132054 7.19166556
2.52661541 17.83553061 3.94080509
2.30264499 17.44162614 4.28367009
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 1295839. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8406. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 460. kBytes
wavefun : 929578. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4214 (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 : 3104
total energy-change (2. order) : 0.1857803E+04 (-0.1021660E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -34720.18511290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.48237201
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.04402005
eigenvalues EBANDS = -359.29614238
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1857.80284862 eV
energy without entropy = 1857.84686867 energy(sigma->0) = 1857.81752197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1955939E+04 (-0.1880285E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -34720.18511290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.48237201
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00427743
eigenvalues EBANDS = -2315.28392389
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.13663542 eV
energy without entropy = -98.14091285 energy(sigma->0) = -98.13806123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2985212E+03 (-0.2949977E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -34720.18511290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.48237201
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00160774
eigenvalues EBANDS = -2613.80247540
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.65785662 eV
energy without entropy = -396.65946436 energy(sigma->0) = -396.65839253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1331504E+02 (-0.1325646E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -34720.18511290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.48237201
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00433538
eigenvalues EBANDS = -2627.12024526
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97289883 eV
energy without entropy = -409.97723421 energy(sigma->0) = -409.97434396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.4832902E+00 (-0.4829393E+00)
number of electron 299.0000061 magnetization 0.4133564
augmentation part -2.2131005 magnetization 0.3075331
Broyden mixing:
rms(total) = 0.42032E+01 rms(broyden)= 0.42001E+01
rms(prec ) = 0.43593E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -34720.18511290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.48237201
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00450090
eigenvalues EBANDS = -2627.60370100
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45618905 eV
energy without entropy = -410.46068995 energy(sigma->0) = -410.45768935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.3034281E+02 (-0.1182025E+02)
number of electron 299.0000056 magnetization 0.3834802
augmentation part -3.8104050 magnetization 0.2615629
Broyden mixing:
rms(total) = 0.24579E+01 rms(broyden)= 0.24571E+01
rms(prec ) = 0.24890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35080.55577465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.38383758
PAW double counting = 16507.04082001 -15837.18384434
entropy T*S EENTRO = 0.00763496
eigenvalues EBANDS = -2252.99449151
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.11337665 eV
energy without entropy = -380.12101161 energy(sigma->0) = -380.11592164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.4478103E+00 (-0.1789782E+01)
number of electron 299.0000054 magnetization 0.3514180
augmentation part -4.3935875 magnetization 0.2356630
Broyden mixing:
rms(total) = 0.11136E+01 rms(broyden)= 0.11133E+01
rms(prec ) = 0.11401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898 1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35165.40468593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.83260742
PAW double counting = 23909.28907931 -23240.55568613
entropy T*S EENTRO = 0.01852807
eigenvalues EBANDS = -2172.03385042
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66556639 eV
energy without entropy = -379.68409445 energy(sigma->0) = -379.67174241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6882631E+00 (-0.2599237E+00)
number of electron 299.0000056 magnetization 0.3064964
augmentation part -4.1929814 magnetization 0.1941085
Broyden mixing:
rms(total) = 0.53048E+00 rms(broyden)= 0.53041E+00
rms(prec ) = 0.54521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
2.2975 1.0397 1.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35197.26474064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.57882502
PAW double counting = 26825.50446890 -26157.04220028
entropy T*S EENTRO = 0.02073575
eigenvalues EBANDS = -2140.96283329
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.97730325 eV
energy without entropy = -378.99803900 energy(sigma->0) = -378.98421517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.2002212E+00 (-0.8566581E-01)
number of electron 299.0000056 magnetization 0.2854212
augmentation part -4.1085713 magnetization 0.1813682
Broyden mixing:
rms(total) = 0.14053E+00 rms(broyden)= 0.14049E+00
rms(prec ) = 0.15102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.5007 1.0650 1.0650 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35269.29192563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 208.51105031
PAW double counting = 29302.90633408 -28635.14602958
entropy T*S EENTRO = 0.02192885
eigenvalues EBANDS = -2071.96688136
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.77708203 eV
energy without entropy = -378.79901088 energy(sigma->0) = -378.78439165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.7257414E-02 (-0.3617591E-01)
number of electron 299.0000056 magnetization 0.2727736
augmentation part -4.1495241 magnetization 0.1706164
Broyden mixing:
rms(total) = 0.11690E+00 rms(broyden)= 0.11686E+00
rms(prec ) = 0.12386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.5492 1.0948 1.0948 0.8954 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35285.89380680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.17384285
PAW double counting = 29610.49259305 -28942.76837769
entropy T*S EENTRO = 0.02064281
eigenvalues EBANDS = -2055.98316012
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.76982462 eV
energy without entropy = -378.79046743 energy(sigma->0) = -378.77670556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5158178E-02 (-0.9103562E-02)
number of electron 299.0000056 magnetization 0.2572800
augmentation part -4.1635623 magnetization 0.1575065
Broyden mixing:
rms(total) = 0.93328E-01 rms(broyden)= 0.93314E-01
rms(prec ) = 0.98448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.5796 1.1486 1.1486 0.8208 0.8208 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35292.01653148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.23925533
PAW double counting = 29624.46319388 -28956.69119088
entropy T*S EENTRO = 0.02054044
eigenvalues EBANDS = -2049.96837504
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.76466644 eV
energy without entropy = -378.78520688 energy(sigma->0) = -378.77151325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.6870082E-02 (-0.1648232E-02)
number of electron 299.0000056 magnetization 0.2246828
augmentation part -4.1528247 magnetization 0.1279487
Broyden mixing:
rms(total) = 0.57129E-01 rms(broyden)= 0.57127E-01
rms(prec ) = 0.62952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.7683 1.9912 0.9894 0.9894 1.0157 1.0157 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35296.91989649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.27304726
PAW double counting = 29563.35766586 -28895.54082560
entropy T*S EENTRO = 0.02021087
eigenvalues EBANDS = -2045.13643956
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75779636 eV
energy without entropy = -378.77800723 energy(sigma->0) = -378.76453332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.6717596E-02 (-0.2540473E-02)
number of electron 299.0000056 magnetization 0.2105685
augmentation part -4.1434602 magnetization 0.1196706
Broyden mixing:
rms(total) = 0.25198E-01 rms(broyden)= 0.25188E-01
rms(prec ) = 0.30208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
2.7993 2.3476 0.9288 0.9288 0.9016 0.8660 0.8660 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35309.07922516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.36993755
PAW double counting = 29477.27772768 -28809.39602749
entropy T*S EENTRO = 0.02003322
eigenvalues EBANDS = -2033.13196584
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75107876 eV
energy without entropy = -378.77111198 energy(sigma->0) = -378.75775650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.1058719E-02 (-0.1113780E-02)
number of electron 299.0000056 magnetization 0.2006083
augmentation part -4.1360795 magnetization 0.1120564
Broyden mixing:
rms(total) = 0.24243E-01 rms(broyden)= 0.24240E-01
rms(prec ) = 0.27344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.7720 2.4784 1.0264 1.0264 0.9807 0.8232 0.8232 0.6347 0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35312.52434875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.37183341
PAW double counting = 29434.15062498 -28766.24680860
entropy T*S EENTRO = 0.01969166
eigenvalues EBANDS = -2029.70945403
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75002004 eV
energy without entropy = -378.76971170 energy(sigma->0) = -378.75658393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.1485701E-04 (-0.6458858E-03)
number of electron 299.0000056 magnetization 0.1862889
augmentation part -4.1358059 magnetization 0.0988980
Broyden mixing:
rms(total) = 0.14492E-01 rms(broyden)= 0.14485E-01
rms(prec ) = 0.17517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.7242 2.4397 1.0965 1.0965 0.8846 0.8846 0.8208 0.8208 0.6839 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35315.05363193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.39281252
PAW double counting = 29438.37872606 -28770.47570938
entropy T*S EENTRO = 0.01956952
eigenvalues EBANDS = -2027.20024300
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75003490 eV
energy without entropy = -378.76960442 energy(sigma->0) = -378.75655807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.4784341E-03 (-0.1926763E-03)
number of electron 299.0000056 magnetization 0.1655248
augmentation part -4.1414860 magnetization 0.0802818
Broyden mixing:
rms(total) = 0.92583E-02 rms(broyden)= 0.92544E-02
rms(prec ) = 0.12126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.6627 2.6627 1.8065 1.1885 0.9673 0.9619 0.9619 0.7955 0.7955 0.6263
0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35318.48861633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.44854975
PAW double counting = 29473.64216620 -28805.75178552
entropy T*S EENTRO = 0.01942341
eigenvalues EBANDS = -2023.80869214
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75051333 eV
energy without entropy = -378.76993674 energy(sigma->0) = -378.75698780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.8875690E-03 (-0.1083412E-03)
number of electron 299.0000056 magnetization 0.1490614
augmentation part -4.1441241 magnetization 0.0666580
Broyden mixing:
rms(total) = 0.79678E-02 rms(broyden)= 0.79661E-02
rms(prec ) = 0.96280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
2.8392 2.8392 1.9454 1.3425 0.9701 0.9701 0.8164 0.8164 0.9788 0.9788
0.6268 0.5338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35322.58269062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.47392615
PAW double counting = 29479.18080391 -28811.29260124
entropy T*S EENTRO = 0.01927243
eigenvalues EBANDS = -2019.73855282
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75140090 eV
energy without entropy = -378.77067333 energy(sigma->0) = -378.75782504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.8457920E-03 (-0.1161804E-03)
number of electron 299.0000056 magnetization 0.1366743
augmentation part -4.1432865 magnetization 0.0566162
Broyden mixing:
rms(total) = 0.61466E-02 rms(broyden)= 0.61449E-02
rms(prec ) = 0.71321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
3.6916 2.5499 2.2422 1.1717 1.1717 1.0339 1.0339 1.0315 0.7815 0.7815
0.6799 0.6213 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35325.19076512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.47866081
PAW double counting = 29469.56566155 -28801.67447196
entropy T*S EENTRO = 0.01922299
eigenvalues EBANDS = -2017.13899627
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75224669 eV
energy without entropy = -378.77146969 energy(sigma->0) = -378.75865436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.6747636E-03 (-0.4511000E-04)
number of electron 299.0000056 magnetization 0.1270017
augmentation part -4.1420051 magnetization 0.0488151
Broyden mixing:
rms(total) = 0.37491E-02 rms(broyden)= 0.37474E-02
rms(prec ) = 0.45287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
4.2703 2.5621 2.1877 1.2301 1.2301 1.0395 1.0395 1.0543 0.8220 0.8220
0.7780 0.7780 0.5442 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35327.12510717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49643178
PAW double counting = 29473.72283430 -28805.83245409
entropy T*S EENTRO = 0.01915101
eigenvalues EBANDS = -2015.22221858
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75292146 eV
energy without entropy = -378.77207247 energy(sigma->0) = -378.75930513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.5859252E-03 (-0.1197299E-04)
number of electron 299.0000056 magnetization 0.1145813
augmentation part -4.1420573 magnetization 0.0380535
Broyden mixing:
rms(total) = 0.29425E-02 rms(broyden)= 0.29422E-02
rms(prec ) = 0.35475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
4.6840 2.5085 2.3013 1.4905 1.4905 1.0767 1.0145 1.0145 0.9618 0.9618
0.8018 0.8018 0.6657 0.5439 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35328.35107721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.50476241
PAW double counting = 29478.74059260 -28810.85077282
entropy T*S EENTRO = 0.01912800
eigenvalues EBANDS = -2014.00458166
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75350738 eV
energy without entropy = -378.77263538 energy(sigma->0) = -378.75988338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.7957028E-03 (-0.9608770E-05)
number of electron 299.0000056 magnetization 0.1053287
augmentation part -4.1416244 magnetization 0.0310344
Broyden mixing:
rms(total) = 0.19195E-02 rms(broyden)= 0.19190E-02
rms(prec ) = 0.23650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
5.2795 2.4630 2.4630 1.6194 1.6194 1.0131 1.0131 1.0905 1.0905 0.7995
0.7995 0.9556 0.7363 0.7363 0.6223 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35329.32654700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.50506773
PAW double counting = 29480.77332488 -28812.88388842
entropy T*S EENTRO = 0.01912819
eigenvalues EBANDS = -2013.02982976
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75430309 eV
energy without entropy = -378.77343127 energy(sigma->0) = -378.76067915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.5217172E-03 (-0.5090519E-05)
number of electron 299.0000056 magnetization 0.1002116
augmentation part -4.1411109 magnetization 0.0278272
Broyden mixing:
rms(total) = 0.17062E-02 rms(broyden)= 0.17059E-02
rms(prec ) = 0.19634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
5.5330 2.6605 2.3094 1.4816 1.4816 1.0853 1.0853 1.1096 1.1096 1.0577
1.0577 0.7937 0.7937 0.7480 0.5420 0.6249 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35329.89474923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.50206544
PAW double counting = 29479.02235275 -28811.13225452
entropy T*S EENTRO = 0.01913059
eigenvalues EBANDS = -2012.45981112
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75482480 eV
energy without entropy = -378.77395539 energy(sigma->0) = -378.76120167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.2678491E-03 (-0.1067951E-05)
number of electron 299.0000056 magnetization 0.0886141
augmentation part -4.1410091 magnetization 0.0174250
Broyden mixing:
rms(total) = 0.13381E-02 rms(broyden)= 0.13380E-02
rms(prec ) = 0.15473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
6.0209 2.9502 2.3664 1.9250 1.6058 1.6058 1.0523 1.0523 1.0543 1.0543
0.7941 0.7941 0.9650 0.9650 0.7704 0.5418 0.6203 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.13056794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49955701
PAW double counting = 29477.05826269 -28809.16749560
entropy T*S EENTRO = 0.01913655
eigenvalues EBANDS = -2012.22242667
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75509265 eV
energy without entropy = -378.77422920 energy(sigma->0) = -378.76147150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.5026887E-03 (-0.3934894E-05)
number of electron 299.0000056 magnetization 0.0817628
augmentation part -4.1410434 magnetization 0.0136423
Broyden mixing:
rms(total) = 0.10322E-02 rms(broyden)= 0.10321E-02
rms(prec ) = 0.11037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
6.9532 3.7981 2.3358 2.3358 1.5875 1.5875 1.0655 1.0655 1.1216 1.0429
1.0429 0.7940 0.7940 0.8865 0.8865 0.7383 0.5419 0.6249 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.56468026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49700500
PAW double counting = 29475.33077476 -28807.43927241
entropy T*S EENTRO = 0.01915715
eigenvalues EBANDS = -2011.78702088
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75559534 eV
energy without entropy = -378.77475249 energy(sigma->0) = -378.76198106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.1954667E-03 (-0.2237691E-05)
number of electron 299.0000056 magnetization 0.0785597
augmentation part -4.1411656 magnetization 0.0125746
Broyden mixing:
rms(total) = 0.96505E-03 rms(broyden)= 0.96488E-03
rms(prec ) = 0.10040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
7.4973 4.1200 2.4637 2.3481 1.4640 1.4640 1.1164 1.1164 1.1971 1.0515
1.0515 0.7934 0.7934 0.9901 0.9901 0.7244 0.7244 0.5421 0.6162 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.79520366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49764847
PAW double counting = 29475.59057990 -28807.69916752
entropy T*S EENTRO = 0.01917469
eigenvalues EBANDS = -2011.55726399
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75579081 eV
energy without entropy = -378.77496550 energy(sigma->0) = -378.76218237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.7968887E-04 (-0.9563660E-06)
number of electron 299.0000056 magnetization 0.0755037
augmentation part -4.1411900 magnetization 0.0109066
Broyden mixing:
rms(total) = 0.76169E-03 rms(broyden)= 0.76162E-03
rms(prec ) = 0.79445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
8.0799 4.2869 2.6390 2.2255 1.5309 1.5309 1.2378 1.2378 1.0675 1.0675
1.1383 1.0105 1.0105 0.7950 0.7950 0.8180 0.8180 0.5420 0.6931 0.6232
0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.86924304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49921685
PAW double counting = 29476.97932484 -28809.08819643
entropy T*S EENTRO = 0.01918347
eigenvalues EBANDS = -2011.48459749
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75587050 eV
energy without entropy = -378.77505397 energy(sigma->0) = -378.76226499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.6328238E-04 (-0.8415418E-06)
number of electron 299.0000056 magnetization 0.0722620
augmentation part -4.1412097 magnetization 0.0091510
Broyden mixing:
rms(total) = 0.67611E-03 rms(broyden)= 0.67602E-03
rms(prec ) = 0.69367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
8.6476 4.5539 2.6613 2.0055 2.0055 1.4621 1.4621 1.0410 1.0410 1.1571
1.1571 1.0068 1.0068 0.7934 0.7934 0.9359 0.9359 0.7831 0.5420 0.6793
0.6389 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.89924743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.50004008
PAW double counting = 29477.96057245 -28810.06954685
entropy T*S EENTRO = 0.01919108
eigenvalues EBANDS = -2011.45538440
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75593378 eV
energy without entropy = -378.77512485 energy(sigma->0) = -378.76233080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.4347912E-04 (-0.9742036E-06)
number of electron 299.0000056 magnetization 0.0692120
augmentation part -4.1412855 magnetization 0.0078842
Broyden mixing:
rms(total) = 0.55025E-03 rms(broyden)= 0.55013E-03
rms(prec ) = 0.56387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
9.0132 4.7235 2.7048 2.1821 2.1821 1.3566 1.3566 1.2388 1.2388 1.0457
1.0457 1.0277 1.0277 0.7948 0.7948 1.0402 0.8720 0.8077 0.8077 0.5420
0.6628 0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.91870767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.50046711
PAW double counting = 29478.12372250 -28810.23272354
entropy T*S EENTRO = 0.01920121
eigenvalues EBANDS = -2011.43637817
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75597726 eV
energy without entropy = -378.77517846 energy(sigma->0) = -378.76237766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2495717E-04 (-0.8322717E-06)
number of electron 299.0000056 magnetization 0.0654145
augmentation part -4.1413308 magnetization 0.0059947
Broyden mixing:
rms(total) = 0.46470E-03 rms(broyden)= 0.46460E-03
rms(prec ) = 0.47870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
9.3715 4.9196 2.7469 2.2446 2.2446 1.4072 1.4072 1.4680 1.4680 1.0410
1.0410 1.0163 1.0163 0.7939 0.7939 1.0953 0.8948 0.8948 0.9255 0.7454
0.5420 0.6509 0.6435 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.92293168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.50021637
PAW double counting = 29477.59688665 -28809.70569519
entropy T*S EENTRO = 0.01921151
eigenvalues EBANDS = -2011.43213118
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75600222 eV
energy without entropy = -378.77521373 energy(sigma->0) = -378.76240605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2003765E-04 (-0.1465370E-05)
number of electron 299.0000056 magnetization 0.0628209
augmentation part -4.1413207 magnetization 0.0060128
Broyden mixing:
rms(total) = 0.41844E-03 rms(broyden)= 0.41827E-03
rms(prec ) = 0.43113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
9.4000 4.9359 2.7231 2.2862 2.2862 1.4137 1.4137 1.4549 1.4549 1.0385
1.0385 1.0148 1.0148 0.7938 0.7938 1.0518 0.9468 0.9468 0.8777 0.7613
0.5421 0.6521 0.6521 0.6069 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.91793388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49951845
PAW double counting = 29476.77613083 -28808.88470939
entropy T*S EENTRO = 0.01922536
eigenvalues EBANDS = -2011.43669493
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75602225 eV
energy without entropy = -378.77524761 energy(sigma->0) = -378.76243071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.9588006E-05 (-0.1007935E-05)
number of electron 299.0000056 magnetization 0.0628209
augmentation part -4.1413207 magnetization 0.0060128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23287.98281740
-Hartree energ DENC = -35330.91864824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.49943398
PAW double counting = 29476.62106100 -28808.72961961
entropy T*S EENTRO = 0.01923467
eigenvalues EBANDS = -2011.43593493
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.75603184 eV
energy without entropy = -378.77526651 energy(sigma->0) = -378.76244340
--------------------------------------------------------------------------------------------------------
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 -88.2588 2 -88.8794 3 -88.0979 4 -88.9088 5 -88.4914
6 -88.4276 7 -87.9880 8 -88.0756 9 -88.3402 10 -88.1642
11 -88.4605 12 -88.8986 13 -88.7464 14 -89.3761 15 -88.8807
16 -88.1647 17 -88.2198 18 -88.2884 19 -88.4435 20 -88.5984
21 -89.2388 22 -88.2032 23 -88.9463 24 -87.9881 25 -88.2296
26 -88.1075 27 -88.0302 28 -88.2174 29 -88.1677 30 -88.5183
31 -89.1649 32 -88.4842 33 -88.9236 34 -88.5385 35 -88.8560
36 -88.1410 37 -88.1999 38 -88.3590 39 -91.7092 40 -92.0579
41 -76.7951 42 -76.3602 43 -75.7515 44 -75.9877 45 -76.0315
46 -76.1386 47 -76.1908 48 -76.5940 49 -75.9011 50 -75.4518
51 -75.5724 52 -74.9591 53 -75.1576 54 -75.7557 55 -96.8126
56 -97.5732 57 -96.8207 58 -97.2987 59 -96.7842 60 -40.1146
61 -38.8672 62 -39.0666 63 -39.4960 64 -39.5745 65 -40.1643
66 -43.6213 67 -43.8906 68 -40.0743 69 -39.4501 70 -39.1731
71 -38.6457 72 -38.7734 73 -39.1644 74 -65.0956 75 -73.7101
E-fermi : 1.0999 XC(G=0): -5.5446 alpha+bet : -5.7456
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8472 1.00000
2 -21.1565 1.00000
3 -20.8189 1.00000
4 -20.7059 1.00000
5 -20.3107 1.00000
6 -20.2642 1.00000
7 -20.2206 1.00000
8 -20.1288 1.00000
9 -20.0845 1.00000
10 -19.9389 1.00000
11 -19.6798 1.00000
12 -19.6509 1.00000
13 -19.5573 1.00000
14 -19.3285 1.00000
15 -19.0616 1.00000
16 -17.6646 1.00000
17 -17.2924 1.00000
18 -17.1007 1.00000
19 -16.5061 1.00000
20 -16.4125 1.00000
21 -13.6502 1.00000
22 -10.7882 1.00000
23 -10.5943 1.00000
24 -10.4891 1.00000
25 -10.1768 1.00000
26 -10.0621 1.00000
27 -9.9514 1.00000
28 -9.8251 1.00000
29 -9.6565 1.00000
30 -9.4315 1.00000
31 -9.3976 1.00000
32 -9.2191 1.00000
33 -9.1057 1.00000
34 -9.0472 1.00000
35 -8.8315 1.00000
36 -8.7422 1.00000
37 -8.6456 1.00000
38 -8.5770 1.00000
39 -8.5219 1.00000
40 -8.4416 1.00000
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43 -8.0796 1.00000
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48 -7.6575 1.00000
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51 -7.3605 1.00000
52 -7.2316 1.00000
53 -7.0736 1.00000
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55 -6.8162 1.00000
56 -6.6689 1.00000
57 -6.6556 1.00000
58 -6.5550 1.00000
59 -6.4793 1.00000
60 -6.3999 1.00000
61 -6.3897 1.00000
62 -6.2789 1.00000
63 -6.1214 1.00000
64 -6.0562 1.00000
65 -5.9378 1.00000
66 -5.8337 1.00000
67 -5.7318 1.00000
68 -5.6977 1.00000
69 -5.5813 1.00000
70 -5.4323 1.00000
71 -5.4152 1.00000
72 -5.2909 1.00000
73 -5.2071 1.00000
74 -5.1525 1.00000
75 -5.0010 1.00000
76 -4.9844 1.00000
77 -4.8710 1.00000
78 -4.8133 1.00000
79 -4.7878 1.00000
80 -4.7249 1.00000
81 -4.7149 1.00000
82 -4.5920 1.00000
83 -4.5643 1.00000
84 -4.5236 1.00000
85 -4.4306 1.00000
86 -4.3639 1.00000
87 -4.3042 1.00000
88 -4.2554 1.00000
89 -4.1759 1.00000
90 -4.0160 1.00000
91 -3.9737 1.00000
92 -3.9421 1.00000
93 -3.9307 1.00000
94 -3.8784 1.00000
95 -3.8518 1.00000
96 -3.7969 1.00000
97 -3.7631 1.00000
98 -3.6767 1.00000
99 -3.6032 1.00000
100 -3.5665 1.00000
101 -3.5452 1.00000
102 -3.4730 1.00000
103 -3.4195 1.00000
104 -3.3486 1.00000
105 -3.3222 1.00000
106 -3.2480 1.00000
107 -3.1764 1.00000
108 -3.1675 1.00000
109 -3.1135 1.00000
110 -3.0499 1.00000
111 -2.9291 1.00000
112 -2.7942 1.00000
113 -2.7810 1.00000
114 -2.6293 1.00000
115 -2.5251 1.00000
116 -2.4182 1.00000
117 -2.3988 1.00000
118 -2.3568 1.00000
119 -2.2930 1.00000
120 -2.2300 1.00000
121 -2.0545 1.00000
122 -1.9984 1.00000
123 -1.9137 1.00000
124 -1.8328 1.00000
125 -1.6163 1.00000
126 -1.5407 1.00000
127 -1.4636 1.00000
128 -1.4376 1.00000
129 -1.3340 1.00000
130 -1.1608 1.00000
131 -1.1269 1.00000
132 -1.0840 1.00000
133 -0.9627 1.00000
134 -0.8948 1.00000
135 -0.8144 1.00000
136 -0.7725 1.00000
137 -0.6852 1.00000
138 -0.6752 1.00000
139 -0.6134 1.00000
140 -0.5139 1.00000
141 -0.4042 1.00000
142 -0.3198 1.00000
143 -0.2614 1.00000
144 -0.1133 1.00000
145 0.0782 1.00000
146 0.2229 1.00000
147 0.5149 1.00014
148 0.7391 1.01429
149 0.9931 0.88807
150 1.2821 -0.01333
151 1.5643 -0.00247
152 1.5932 -0.00134
153 1.7033 -0.00008
154 1.8403 -0.00000
155 1.9350 -0.00000
156 2.0465 -0.00000
157 2.1472 -0.00000
158 2.2496 -0.00000
159 2.2712 -0.00000
160 2.3768 -0.00000
161 2.4231 -0.00000
162 2.4766 -0.00000
163 2.6395 -0.00000
164 2.6901 -0.00000
165 2.8008 -0.00000
166 2.8870 -0.00000
167 2.9538 -0.00000
168 3.0622 -0.00000
169 3.0831 -0.00000
170 3.1238 -0.00000
171 3.3398 -0.00000
172 3.3911 -0.00000
173 3.4871 -0.00000
174 3.5350 -0.00000
175 3.6240 -0.00000
176 3.6716 -0.00000
177 3.7879 -0.00000
178 3.8043 -0.00000
179 3.8848 -0.00000
180 3.9257 -0.00000
181 3.9554 -0.00000
182 3.9616 -0.00000
183 4.0343 -0.00000
184 4.1092 -0.00000
185 4.1616 -0.00000
186 4.2530 -0.00000
187 4.3285 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.8468 1.00000
2 -21.1558 1.00000
3 -20.7557 1.00000
4 -20.7044 1.00000
5 -20.4990 1.00000
6 -20.2634 1.00000
7 -20.2207 1.00000
8 -20.0857 1.00000
9 -19.9670 1.00000
10 -19.9377 1.00000
11 -19.6792 1.00000
12 -19.6488 1.00000
13 -19.5927 1.00000
14 -19.3390 1.00000
15 -19.0550 1.00000
16 -17.6625 1.00000
17 -17.2830 1.00000
18 -17.1163 1.00000
19 -16.5075 1.00000
20 -16.4089 1.00000
21 -13.6484 1.00000
22 -10.7174 1.00000
23 -10.5354 1.00000
24 -10.4098 1.00000
25 -10.1510 1.00000
26 -10.0516 1.00000
27 -9.8704 1.00000
28 -9.8029 1.00000
29 -9.6292 1.00000
30 -9.5052 1.00000
31 -9.4243 1.00000
32 -9.2850 1.00000
33 -9.2146 1.00000
34 -9.0515 1.00000
35 -8.9879 1.00000
36 -8.9080 1.00000
37 -8.7499 1.00000
38 -8.6696 1.00000
39 -8.5351 1.00000
40 -8.4408 1.00000
41 -8.3777 1.00000
42 -8.3111 1.00000
43 -8.1916 1.00000
44 -8.0022 1.00000
45 -7.9142 1.00000
46 -7.8549 1.00000
47 -7.7701 1.00000
48 -7.6539 1.00000
49 -7.6123 1.00000
50 -7.4795 1.00000
51 -7.3005 1.00000
52 -7.1931 1.00000
53 -6.9740 1.00000
54 -6.9345 1.00000
55 -6.8679 1.00000
56 -6.7701 1.00000
57 -6.6739 1.00000
58 -6.5320 1.00000
59 -6.4616 1.00000
60 -6.4335 1.00000
61 -6.3830 1.00000
62 -6.2690 1.00000
63 -6.1225 1.00000
64 -5.8856 1.00000
65 -5.7568 1.00000
66 -5.5769 1.00000
67 -5.5425 1.00000
68 -5.4675 1.00000
69 -5.3711 1.00000
70 -5.3073 1.00000
71 -5.2038 1.00000
72 -5.1255 1.00000
73 -5.0930 1.00000
74 -4.9937 1.00000
75 -4.9517 1.00000
76 -4.8759 1.00000
77 -4.7875 1.00000
78 -4.7576 1.00000
79 -4.6749 1.00000
80 -4.6105 1.00000
81 -4.5889 1.00000
82 -4.5401 1.00000
83 -4.4761 1.00000
84 -4.4421 1.00000
85 -4.3747 1.00000
86 -4.2989 1.00000
87 -4.2416 1.00000
88 -4.1687 1.00000
89 -4.0892 1.00000
90 -4.0500 1.00000
91 -4.0276 1.00000
92 -3.9555 1.00000
93 -3.9419 1.00000
94 -3.8914 1.00000
95 -3.8305 1.00000
96 -3.7933 1.00000
97 -3.7783 1.00000
98 -3.7080 1.00000
99 -3.6291 1.00000
100 -3.5747 1.00000
101 -3.5500 1.00000
102 -3.5224 1.00000
103 -3.4296 1.00000
104 -3.3846 1.00000
105 -3.2697 1.00000
106 -3.2231 1.00000
107 -3.1811 1.00000
108 -3.1373 1.00000
109 -3.0979 1.00000
110 -3.0299 1.00000
111 -2.9917 1.00000
112 -2.8445 1.00000
113 -2.8139 1.00000
114 -2.7192 1.00000
115 -2.6688 1.00000
116 -2.5919 1.00000
117 -2.5242 1.00000
118 -2.4773 1.00000
119 -2.3926 1.00000
120 -2.2690 1.00000
121 -2.1935 1.00000
122 -2.1394 1.00000
123 -2.0554 1.00000
124 -1.9096 1.00000
125 -1.7918 1.00000
126 -1.7421 1.00000
127 -1.6473 1.00000
128 -1.5840 1.00000
129 -1.4790 1.00000
130 -1.4300 1.00000
131 -1.3964 1.00000
132 -1.3479 1.00000
133 -1.2602 1.00000
134 -1.1709 1.00000
135 -1.1079 1.00000
136 -1.0044 1.00000
137 -0.9139 1.00000
138 -0.7966 1.00000
139 -0.7723 1.00000
140 -0.6786 1.00000
141 -0.6187 1.00000
142 -0.4987 1.00000
143 -0.4351 1.00000
144 -0.3427 1.00000
145 -0.2257 1.00000
146 -0.1327 1.00000
147 0.2901 1.00000
148 0.5920 1.00097
149 0.9519 0.97292
150 1.0405 0.73931
151 1.3314 -0.03470
152 1.7063 -0.00008
153 1.9070 -0.00000
154 2.0827 -0.00000
155 2.1472 -0.00000
156 2.2329 -0.00000
157 2.2901 -0.00000
158 2.4983 -0.00000
159 2.5897 -0.00000
160 2.7262 -0.00000
161 2.8401 -0.00000
162 2.9074 -0.00000
163 2.9776 -0.00000
164 3.0621 -0.00000
165 3.1378 -0.00000
166 3.2125 -0.00000
167 3.2252 -0.00000
168 3.3495 -0.00000
169 3.4006 -0.00000
170 3.4273 -0.00000
171 3.6139 -0.00000
172 3.6785 -0.00000
173 3.7331 -0.00000
174 3.7963 -0.00000
175 3.8410 -0.00000
176 3.8971 -0.00000
177 3.9447 -0.00000
178 4.0368 -0.00000
179 4.0528 -0.00000
180 4.0884 -0.00000
181 4.1088 -0.00000
182 4.1874 -0.00000
183 4.2278 -0.00000
184 4.2800 -0.00000
185 4.3587 -0.00000
186 4.4222 -0.00000
187 4.4707 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8468 1.00000
2 -21.1563 1.00000
3 -20.8164 1.00000
4 -20.7090 1.00000
5 -20.3109 1.00000
6 -20.2638 1.00000
7 -20.2198 1.00000
8 -20.1291 1.00000
9 -20.0823 1.00000
10 -19.9399 1.00000
11 -19.6757 1.00000
12 -19.6535 1.00000
13 -19.5579 1.00000
14 -19.3283 1.00000
15 -19.0616 1.00000
16 -17.6645 1.00000
17 -17.2929 1.00000
18 -17.1003 1.00000
19 -16.5061 1.00000
20 -16.4124 1.00000
21 -13.6496 1.00000
22 -10.7048 1.00000
23 -10.5702 1.00000
24 -10.4629 1.00000
25 -10.4253 1.00000
26 -10.1213 1.00000
27 -9.9432 1.00000
28 -9.8675 1.00000
29 -9.5203 1.00000
30 -9.4776 1.00000
31 -9.3632 1.00000
32 -9.0782 1.00000
33 -9.0536 1.00000
34 -8.8698 1.00000
35 -8.7906 1.00000
36 -8.7173 1.00000
37 -8.6584 1.00000
38 -8.5732 1.00000
39 -8.5405 1.00000
40 -8.4930 1.00000
41 -8.3329 1.00000
42 -8.2417 1.00000
43 -8.1330 1.00000
44 -8.0314 1.00000
45 -7.9493 1.00000
46 -7.9115 1.00000
47 -7.8210 1.00000
48 -7.7812 1.00000
49 -7.6126 1.00000
50 -7.5447 1.00000
51 -7.3592 1.00000
52 -7.2021 1.00000
53 -7.0475 1.00000
54 -6.9003 1.00000
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56 -6.6754 1.00000
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58 -6.5186 1.00000
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60 -6.4404 1.00000
61 -6.3631 1.00000
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63 -6.1001 1.00000
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70 -5.3989 1.00000
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73 -5.1965 1.00000
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75 -5.0363 1.00000
76 -4.9563 1.00000
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80 -4.7668 1.00000
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84 -4.5367 1.00000
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91 -3.9981 1.00000
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93 -3.9008 1.00000
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95 -3.8663 1.00000
96 -3.7976 1.00000
97 -3.7859 1.00000
98 -3.7400 1.00000
99 -3.7198 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
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26.526 37.018 -0.003 -0.001 -0.000 -0.005 -0.002 -0.001
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------