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 2025.06.21 13:38:52
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.82 0.72
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE F 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 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 B 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 F 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 = 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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.129 0.127 0.386- 45 1.62 36 1.62 43 1.63 32 1.63
2 0.375 0.121 0.307- 76 1.62 53 1.63 43 1.63 33 1.63
3 0.301 0.088 0.610- 54 1.63 44 1.63 34 1.64 77 1.65
4 0.102 0.395 0.150- 47 1.61 70 1.62 41 1.63 35 1.67
5 0.095 0.379 0.463- 42 1.60 36 1.62 48 1.63 71 1.63
6 0.353 0.368 0.229- 41 1.63 37 1.63 39 1.63 33 1.63
7 0.348 0.341 0.536- 42 1.65 38 1.65 34 1.66 40 1.67 95 2.18
8 0.130 0.628 0.382- 60 1.62 52 1.62 59 1.63 48 1.63
9 0.381 0.621 0.307- 92 1.62 37 1.62 49 1.63 59 1.63
10 0.333 0.588 0.617- 38 1.61 98 1.62 50 1.63 93 1.69
11 0.115 0.893 0.147- 31 1.61 86 1.62 57 1.63 51 1.67
12 0.089 0.873 0.464- 52 1.62 32 1.62 87 1.63 58 1.64
13 0.361 0.869 0.229- 57 1.62 55 1.63 53 1.63 49 1.63
14 0.347 0.839 0.540- 56 1.62 54 1.63 50 1.63 58 1.63
15 0.626 0.170 0.387- 74 1.62 76 1.62 67 1.63 63 1.63
16 0.871 0.096 0.308- 45 1.62 74 1.62 84 1.62 64 1.62
17 0.814 0.123 0.617- 65 1.64 75 1.65 46 1.65 85 1.66
18 0.598 0.366 0.149- 78 1.61 72 1.63 39 1.63 66 1.67
19 0.601 0.422 0.461- 40 1.62 79 1.62 67 1.63 73 1.63
20 0.848 0.345 0.230- 70 1.62 72 1.62 64 1.62 68 1.62
21 0.841 0.354 0.536- 71 1.58 73 1.60 69 1.61 65 1.64
22 0.633 0.676 0.385- 90 1.61 92 1.62 79 1.62 83 1.62
23 0.877 0.602 0.305- 68 1.62 90 1.62 60 1.62 80 1.62
24 0.807 0.650 0.650- 91 1.63 96 1.63 81 1.67 61 1.68
25 0.605 0.867 0.148- 62 1.61 55 1.63 88 1.63 82 1.66
26 0.591 0.922 0.463- 83 1.62 63 1.62 56 1.62 89 1.66
27 0.858 0.847 0.227- 86 1.62 88 1.62 80 1.63 84 1.63
28 0.842 0.855 0.545- 81 1.64 89 1.64 87 1.68 85 1.72
29 0.962 0.388 0.652- 97 1.63 69 1.63 61 1.65 46 1.67
30 0.543 0.223 0.646- 94 1.61 77 1.63 75 1.67 95 1.67
31 0.073 0.014 0.104- 99 1.00 11 1.61
32 0.083 0.028 0.439- 12 1.62 1 1.63
33 0.302 0.240 0.269- 2 1.63 6 1.63
34 0.290 0.185 0.553- 3 1.64 7 1.66
35 0.155 0.268 0.108- 100 0.97 4 1.67
36 0.157 0.276 0.415- 1 1.62 5 1.62
37 0.419 0.489 0.268- 9 1.62 6 1.63
38 0.361 0.434 0.595- 10 1.61 7 1.65
39 0.466 0.308 0.184- 6 1.63 18 1.63
40 0.449 0.374 0.481- 19 1.62 7 1.67
41 0.224 0.435 0.195- 6 1.63 4 1.63
42 0.202 0.407 0.513- 5 1.60 7 1.65
43 0.268 0.069 0.357- 1 1.63 2 1.63
44 0.152 0.065 0.640- 108 0.98 3 1.63
45 0.015 0.144 0.336- 16 1.62 1 1.62
46 0.898 0.230 0.659- 17 1.65 29 1.67
47 0.052 0.519 0.110- 101 1.00 4 1.61
48 0.072 0.526 0.432- 5 1.63 8 1.63
49 0.309 0.741 0.268- 9 1.63 13 1.63
50 0.383 0.689 0.566- 10 1.63 14 1.63
51 0.167 0.762 0.107- 102 0.97 11 1.67
52 0.145 0.777 0.412- 12 1.62 8 1.62
53 0.423 0.991 0.269- 2 1.63 13 1.63
54 0.377 0.946 0.592- 14 1.63 3 1.63
55 0.478 0.808 0.186- 13 1.63 25 1.63
56 0.441 0.869 0.484- 14 1.62 26 1.62
57 0.235 0.934 0.192- 13 1.62 11 1.63
58 0.188 0.860 0.520- 14 1.63 12 1.64
59 0.278 0.576 0.359- 8 1.63 9 1.63
60 0.030 0.641 0.327- 23 1.62 8 1.62
61 0.915 0.537 0.680- 29 1.65 24 1.68
62 0.559 0.987 0.105- 103 1.00 25 1.61
63 0.577 0.079 0.442- 26 1.62 15 1.63
64 0.818 0.194 0.257- 16 1.62 20 1.62
65 0.784 0.203 0.557- 21 1.64 17 1.64
66 0.652 0.236 0.109- 104 0.97 18 1.67
67 0.660 0.324 0.410- 15 1.63 19 1.63
68 0.880 0.444 0.284- 23 1.62 20 1.62
69 0.930 0.427 0.586- 21 1.61 29 1.63
70 0.976 0.328 0.186- 20 1.62 4 1.62
71 0.947 0.326 0.487- 21 1.58 5 1.63
72 0.717 0.404 0.195- 20 1.62 18 1.63
73 0.708 0.436 0.515- 21 1.60 19 1.63
74 0.760 0.097 0.360- 15 1.62 16 1.62
75 0.665 0.103 0.650- 17 1.65 30 1.67
76 0.509 0.185 0.338- 15 1.62 2 1.62
77 0.393 0.157 0.661- 30 1.63 3 1.65
78 0.555 0.488 0.106- 105 1.00 18 1.61
79 0.589 0.578 0.438- 19 1.62 22 1.62
80 0.827 0.695 0.252- 23 1.62 27 1.63
81 0.839 0.717 0.585- 28 1.64 24 1.67
82 0.656 0.735 0.108- 106 0.97 25 1.66
83 0.649 0.830 0.411- 26 1.62 22 1.62
84 0.891 0.944 0.282- 16 1.62 27 1.63
85 0.886 0.979 0.594- 17 1.66 28 1.72
86 0.986 0.834 0.183- 27 1.62 11 1.62
87 0.938 0.828 0.486- 12 1.63 28 1.68
88 0.728 0.909 0.192- 27 1.62 25 1.63
89 0.694 0.906 0.519- 28 1.64 26 1.66
90 0.777 0.621 0.360- 22 1.61 23 1.62
91 0.665 0.563 0.643- 113 1.44 24 1.63
92 0.521 0.681 0.334- 22 1.62 9 1.62
93 0.430 0.581 0.677- 112 0.99 113 1.68 10 1.69
94 0.574 0.357 0.683- 113 1.44 30 1.61
95 0.531 0.253 0.576- 107 0.99 30 1.67 7 2.18
96 0.805 0.773 0.697- 109 0.97 24 1.63
97 0.119 0.373 0.676- 110 0.98 29 1.63
98 0.186 0.648 0.637- 111 0.97 10 1.62
99 0.104 0.111 0.108- 31 1.00
100 0.201 0.297 0.073- 35 0.97
101 0.097 0.611 0.110- 47 1.00
102 0.211 0.787 0.071- 51 0.97
103 0.593 0.083 0.108- 62 1.00
104 0.690 0.263 0.072- 66 0.97
105 0.594 0.583 0.109- 78 1.00
106 0.696 0.761 0.071- 82 0.97
107 0.612 0.222 0.554- 95 0.99
108 0.080 0.011 0.622- 44 0.98
109 0.747 0.852 0.690- 96 0.97
110 0.152 0.278 0.679- 97 0.98
111 0.136 0.602 0.668- 98 0.97
112 0.418 0.638 0.711- 93 0.99
113 0.582 0.504 0.687- 114 1.43 94 1.44 91 1.44 93 1.68
114 0.590 0.554 0.745- 113 1.43
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129164950 0.127137910 0.386271140
0.374834100 0.121036460 0.307406880
0.300518610 0.087682440 0.609748300
0.101544160 0.394581380 0.149931630
0.094540000 0.379035480 0.462822530
0.352583420 0.367923380 0.228884820
0.347647290 0.340536890 0.536445760
0.129970260 0.628262370 0.382229270
0.380726940 0.621332360 0.306917390
0.333481680 0.587605720 0.617050970
0.114630820 0.893096060 0.146838640
0.089402110 0.873067590 0.463819270
0.360734850 0.868827110 0.228750160
0.347475600 0.839281910 0.539667200
0.625910240 0.170273320 0.386985070
0.870581080 0.095986240 0.308456510
0.813590080 0.122719310 0.617108760
0.597780740 0.366083690 0.148793690
0.601133800 0.421763110 0.461240890
0.848016450 0.344631670 0.229742520
0.840561320 0.353982070 0.536489920
0.633288940 0.675899150 0.385401070
0.876978530 0.601703020 0.305330570
0.806658070 0.650191130 0.649644870
0.605087330 0.866609300 0.147856080
0.591153990 0.921955320 0.463481360
0.858114040 0.847383290 0.226690910
0.842291590 0.854760220 0.545107430
0.962358460 0.387892270 0.652276050
0.542538190 0.222597560 0.645959600
0.072586780 0.014294720 0.103608770
0.082501350 0.027813440 0.438745070
0.302472970 0.239834680 0.268671110
0.289684270 0.184665520 0.552558490
0.155416670 0.267753960 0.107857960
0.157186410 0.275647570 0.415246110
0.419172990 0.488654090 0.268148530
0.360850610 0.433987680 0.595091180
0.466184740 0.308000800 0.184348440
0.449443960 0.374011410 0.480917730
0.223718000 0.434584730 0.194663440
0.201862040 0.406604000 0.513297980
0.268342540 0.069335170 0.356556860
0.152200020 0.064932950 0.640312060
0.015016090 0.143776130 0.336388920
0.897639180 0.229732720 0.658977180
0.051791160 0.519413300 0.109971980
0.071902570 0.526169250 0.431529570
0.309325850 0.741233870 0.268494650
0.383436310 0.688817200 0.565932730
0.166804840 0.761695270 0.106916500
0.145047830 0.777367560 0.412387640
0.422757380 0.991325400 0.268562210
0.377343420 0.945821730 0.591713070
0.477602460 0.808480680 0.185856040
0.440843670 0.869319110 0.483900440
0.234523660 0.934060440 0.192434100
0.188426870 0.859667440 0.520002600
0.278086370 0.576447910 0.358684340
0.029732720 0.641385700 0.327248260
0.914686420 0.536794820 0.679540220
0.558975930 0.986893400 0.104777460
0.576553250 0.079340620 0.441764000
0.818441300 0.193996570 0.256753000
0.784065880 0.203250460 0.556845310
0.651502900 0.235906330 0.108540580
0.659820100 0.323773400 0.410475260
0.880088120 0.443970550 0.283822280
0.929584320 0.426564490 0.585808320
0.976127230 0.328404180 0.186159060
0.947466650 0.325577610 0.487389430
0.717276190 0.404393850 0.194813160
0.707548250 0.435644990 0.514675070
0.759813120 0.096586030 0.360092890
0.665069390 0.102789420 0.649638950
0.509269100 0.185041310 0.338186630
0.392894140 0.156996860 0.661190240
0.555208340 0.488086450 0.105984750
0.588877160 0.578111060 0.438333900
0.827166010 0.694775210 0.251694050
0.839256190 0.716918940 0.585279750
0.655618790 0.734954010 0.107776730
0.649451820 0.829808990 0.411196440
0.890576500 0.943698290 0.281838710
0.886415930 0.979081160 0.594011090
0.986114980 0.833706310 0.183131680
0.937662640 0.827685740 0.486273210
0.727783090 0.908623140 0.191898840
0.694303430 0.905977810 0.519412590
0.777228830 0.621111130 0.360042540
0.664544610 0.563295360 0.642805060
0.521194430 0.680531740 0.334481990
0.430250730 0.580679220 0.676807670
0.573803450 0.357280890 0.683476140
0.530876860 0.253096570 0.575841500
0.804799260 0.772963300 0.697164360
0.118946110 0.372683170 0.675924610
0.186192760 0.648080380 0.637441190
0.104165050 0.111151370 0.107717250
0.200738090 0.296906850 0.072996660
0.096953250 0.611190530 0.110012210
0.211052040 0.787217000 0.071315310
0.593369780 0.083022150 0.108494560
0.690113240 0.263155160 0.072037530
0.593640090 0.582724450 0.108766570
0.695601950 0.760889220 0.071360840
0.611807700 0.221883560 0.554155590
0.080221410 0.010918190 0.621839590
0.747484950 0.852406250 0.689964510
0.152373490 0.278332700 0.678573030
0.136078140 0.601615490 0.667821210
0.418024050 0.638484460 0.711427430
0.582153100 0.504087080 0.687262550
0.590120340 0.553786030 0.744563220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 336
number of dos NEDOS = 301 number of ions NIONS = 114
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 30 68 14 1 1
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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= -0.217E-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 1.00 10.81 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 3.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.82 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 552.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.51 131.68
Fermi-wavevector in a.u.,A,eV,Ry = 1.028751 1.944058 14.399444 1.058329
Thomas-Fermi vector in A = 2.162764
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 60
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12916495 0.12713791 0.38627114
0.37483410 0.12103646 0.30740688
0.30051861 0.08768244 0.60974830
0.10154416 0.39458138 0.14993163
0.09454000 0.37903548 0.46282253
0.35258342 0.36792338 0.22888482
0.34764729 0.34053689 0.53644576
0.12997026 0.62826237 0.38222927
0.38072694 0.62133236 0.30691739
0.33348168 0.58760572 0.61705097
0.11463082 0.89309606 0.14683864
0.08940211 0.87306759 0.46381927
0.36073485 0.86882711 0.22875016
0.34747560 0.83928191 0.53966720
0.62591024 0.17027332 0.38698507
0.87058108 0.09598624 0.30845651
0.81359008 0.12271931 0.61710876
0.59778074 0.36608369 0.14879369
0.60113380 0.42176311 0.46124089
0.84801645 0.34463167 0.22974252
0.84056132 0.35398207 0.53648992
0.63328894 0.67589915 0.38540107
0.87697853 0.60170302 0.30533057
0.80665807 0.65019113 0.64964487
0.60508733 0.86660930 0.14785608
0.59115399 0.92195532 0.46348136
0.85811404 0.84738329 0.22669091
0.84229159 0.85476022 0.54510743
0.96235846 0.38789227 0.65227605
0.54253819 0.22259756 0.64595960
0.07258678 0.01429472 0.10360877
0.08250135 0.02781344 0.43874507
0.30247297 0.23983468 0.26867111
0.28968427 0.18466552 0.55255849
0.15541667 0.26775396 0.10785796
0.15718641 0.27564757 0.41524611
0.41917299 0.48865409 0.26814853
0.36085061 0.43398768 0.59509118
0.46618474 0.30800080 0.18434844
0.44944396 0.37401141 0.48091773
0.22371800 0.43458473 0.19466344
0.20186204 0.40660400 0.51329798
0.26834254 0.06933517 0.35655686
0.15220002 0.06493295 0.64031206
0.01501609 0.14377613 0.33638892
0.89763918 0.22973272 0.65897718
0.05179116 0.51941330 0.10997198
0.07190257 0.52616925 0.43152957
0.30932585 0.74123387 0.26849465
0.38343631 0.68881720 0.56593273
0.16680484 0.76169527 0.10691650
0.14504783 0.77736756 0.41238764
0.42275738 0.99132540 0.26856221
0.37734342 0.94582173 0.59171307
0.47760246 0.80848068 0.18585604
0.44084367 0.86931911 0.48390044
0.23452366 0.93406044 0.19243410
0.18842687 0.85966744 0.52000260
0.27808637 0.57644791 0.35868434
0.02973272 0.64138570 0.32724826
0.91468642 0.53679482 0.67954022
0.55897593 0.98689340 0.10477746
0.57655325 0.07934062 0.44176400
0.81844130 0.19399657 0.25675300
0.78406588 0.20325046 0.55684531
0.65150290 0.23590633 0.10854058
0.65982010 0.32377340 0.41047526
0.88008812 0.44397055 0.28382228
0.92958432 0.42656449 0.58580832
0.97612723 0.32840418 0.18615906
0.94746665 0.32557761 0.48738943
0.71727619 0.40439385 0.19481316
0.70754825 0.43564499 0.51467507
0.75981312 0.09658603 0.36009289
0.66506939 0.10278942 0.64963895
0.50926910 0.18504131 0.33818663
0.39289414 0.15699686 0.66119024
0.55520834 0.48808645 0.10598475
0.58887716 0.57811106 0.43833390
0.82716601 0.69477521 0.25169405
0.83925619 0.71691894 0.58527975
0.65561879 0.73495401 0.10777673
0.64945182 0.82980899 0.41119644
0.89057650 0.94369829 0.28183871
0.88641593 0.97908116 0.59401109
0.98611498 0.83370631 0.18313168
0.93766264 0.82768574 0.48627321
0.72778309 0.90862314 0.19189884
0.69430343 0.90597781 0.51941259
0.77722883 0.62111113 0.36004254
0.66454461 0.56329536 0.64280506
0.52119443 0.68053174 0.33448199
0.43025073 0.58067922 0.67680767
0.57380345 0.35728089 0.68347614
0.53087686 0.25309657 0.57584150
0.80479926 0.77296330 0.69716436
0.11894611 0.37268317 0.67592461
0.18619276 0.64808038 0.63744119
0.10416505 0.11115137 0.10771725
0.20073809 0.29690685 0.07299666
0.09695325 0.61119053 0.11001221
0.21105204 0.78721700 0.07131531
0.59336978 0.08302215 0.10849456
0.69011324 0.26315516 0.07203753
0.59364009 0.58272445 0.10876657
0.69560195 0.76088922 0.07136084
0.61180770 0.22188356 0.55415559
0.08022141 0.01091819 0.62183959
0.74748495 0.85240625 0.68996451
0.15237349 0.27833270 0.67857303
0.13607814 0.60161549 0.66782121
0.41802405 0.63848446 0.71142743
0.58215310 0.50408708 0.68726255
0.59012034 0.55378603 0.74456322
position of ions in cartesian coordinates (Angst):
1.25862461 1.23887248 9.04943666
3.65250342 1.17941800 7.20183001
2.92834950 0.85440575 14.28498805
0.98947879 3.84492723 3.51255025
0.92122801 3.69344301 10.84285813
3.43568567 3.58516315 5.36224032
3.38758644 3.31830043 12.56767960
1.26647180 6.12198958 8.95474502
3.70992514 6.05446134 7.19036240
3.24955220 5.72581817 14.45607267
1.11699939 8.70261380 3.44008867
0.87116277 8.50744998 10.86620944
3.51511581 8.46612938 5.35908555
3.38591344 8.17823150 12.64315047
6.09906967 1.65919772 9.06616238
8.48322063 0.93532064 7.22642041
7.92788209 1.19581623 14.45742655
5.82496682 3.56723662 3.48589096
5.85764011 4.10979471 10.80580397
8.26334365 3.35820127 5.38233424
8.19069848 3.44931456 12.56871417
6.17097008 6.58617761 9.02905294
8.54555943 5.86318677 7.15318689
7.86033436 6.33567043 15.21967213
5.89616457 8.44451833 3.46392493
5.76039365 8.98382766 10.85829299
8.36173780 8.25717394 5.31084210
8.20755879 8.32905711 12.77060244
9.37752879 3.77974640 15.28131457
5.28666574 2.16906186 15.13333480
0.70730881 0.13929233 2.42731311
0.80391955 0.27102306 10.27877910
2.94739341 2.33702587 6.29434079
2.82277623 1.79943992 12.94516349
1.51442977 2.60908027 2.52686177
1.53167468 2.68599813 9.72825299
4.08455575 4.76160182 6.28209795
3.51624382 4.22891483 13.94160574
4.54265329 3.00125836 4.31885626
4.37952577 3.64448686 11.26678668
2.17997978 4.23473268 4.56051278
1.96700831 3.96207949 12.02538082
2.61481558 0.67562408 8.35330002
1.48308570 0.63272744 15.00102604
0.14632159 1.40100062 7.88081197
8.74688341 2.23858914 15.43830650
0.50466964 5.06132941 2.57638836
0.70064165 5.12716155 10.10973668
3.01417007 7.22282002 6.29020674
3.73632610 6.71205522 13.25849090
1.62539974 7.42220245 2.50480555
1.41339247 7.57491826 9.66128567
4.11948319 9.65979192 6.29178952
3.67695503 9.21638960 13.86246446
4.65391120 7.87809446 4.35417583
4.29572179 8.47092359 11.33666466
2.28527359 9.10178383 4.50828452
1.83609172 8.37687463 12.18245451
2.70976258 5.61709290 8.40314194
0.28972514 6.24986750 7.66666752
8.91299718 5.23070050 15.92005082
5.44684033 9.61660510 2.45469280
5.61811937 0.77312039 10.34950563
7.97515393 1.89036466 6.01512712
7.64018884 1.98053752 13.04559373
6.34845274 2.29874677 2.54285398
6.42949820 3.15495162 9.61648304
8.57586027 4.32619111 6.64929755
9.05816708 4.15658089 13.72412986
9.51169609 3.20007542 4.36127489
9.23241823 3.17253242 11.41840360
6.98936872 3.94054308 4.56402037
6.89457656 4.24506419 12.05764284
7.40386218 0.94116518 8.43614100
6.48064896 1.00161300 15.21953344
4.96248108 1.80310174 7.92292815
3.82848623 1.52982764 15.49015336
5.41012773 4.75607056 2.48297681
5.73820749 5.63329916 10.26914634
8.06017029 6.77011197 5.89660766
8.17798088 6.98588757 13.71174669
6.38855929 7.16162706 2.52495874
6.32846636 8.08592434 9.63337861
8.67806240 9.19569812 6.60282711
8.63752048 9.54048013 13.91630173
9.60901992 8.12390107 4.29035040
9.13688482 8.06523471 11.39225316
7.09175132 8.85391464 4.49574462
6.76551480 8.82813769 12.16863195
7.57356643 6.05230561 8.43496141
6.47553533 5.48893024 15.05943125
5.07868531 6.63131904 7.83613703
4.19250079 5.65832414 15.85603351
5.59132443 3.48145932 16.01226030
5.17303400 2.46625397 13.49063039
7.84222153 7.53200174 16.33294353
1.15904896 3.63154407 15.83534547
1.81432184 6.31510261 14.93376822
1.01501758 1.08309452 2.52356526
1.95605619 2.89315536 1.71014239
0.94474349 5.95563611 2.57733085
2.05655861 7.67089436 1.67075226
5.78198501 0.80899440 2.54177583
6.72468425 2.56426809 1.68767220
5.78461900 5.67825351 2.54814840
6.77816799 7.41434804 1.67181892
5.96165001 2.16210441 12.98257983
0.78170309 0.10639034 14.56825893
7.28373255 8.30611927 16.16426775
1.48477605 2.71216290 15.89739180
1.32598894 5.86233385 15.64550161
4.07336011 6.22159689 16.66709417
5.67268610 4.91198582 16.10096710
5.75032143 5.39626829 17.44338886
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 434981. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11805. kBytes
fftplans : 26030. kBytes
grid : 70471. kBytes
one-center: 350. kBytes
wavefun : 296325. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 552.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.4192510E+04 (-0.2354790E+05)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -79845.46667557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.65619256
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.00874896
eigenvalues EBANDS = -1967.82036300
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4192.50954500 eV
energy without entropy = 4192.50079604 energy(sigma->0) = 4192.50662868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.4602997E+04 (-0.4512807E+04)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -79845.46667557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.65619256
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.00341884
eigenvalues EBANDS = -6570.81218025
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48760237 eV
energy without entropy = -410.49102120 energy(sigma->0) = -410.48874198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.5123532E+03 (-0.5100997E+03)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -79845.46667557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.65619256
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.08129476
eigenvalues EBANDS = -7083.24329693
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.84084313 eV
energy without entropy = -922.92213789 energy(sigma->0) = -922.86794138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.1235137E+02 (-0.1230911E+02)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -79845.46667557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.65619256
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.08864094
eigenvalues EBANDS = -7095.60201648
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.19221650 eV
energy without entropy = -935.28085744 energy(sigma->0) = -935.22176348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3162
total energy-change (2. order) :-0.3877358E+00 (-0.3872003E+00)
number of electron 551.9999858 magnetization
augmentation part 51.7404709 magnetization
Broyden mixing:
rms(total) = 0.80012E+01 rms(broyden)= 0.79956E+01
rms(prec ) = 0.83077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -79845.46667557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1709.65619256
PAW double counting = 26821.66247716 -26420.54417613
entropy T*S EENTRO = 0.08810625
eigenvalues EBANDS = -7095.98921757
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.57995227 eV
energy without entropy = -935.66805852 energy(sigma->0) = -935.60932102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) : 0.1046428E+03 (-0.4527069E+02)
number of electron 551.9999885 magnetization
augmentation part 42.3415787 magnetization
Broyden mixing:
rms(total) = 0.36921E+01 rms(broyden)= 0.36899E+01
rms(prec ) = 0.37249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81126.31362992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1790.47383966
PAW double counting = 45223.11370689 -44844.39214317
entropy T*S EENTRO = 0.07861389
eigenvalues EBANDS = -5768.91088311
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.93715472 eV
energy without entropy = -831.01576861 energy(sigma->0) = -830.96335935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3468
total energy-change (2. order) : 0.4312972E+00 (-0.1469171E+01)
number of electron 551.9999883 magnetization
augmentation part 41.6762328 magnetization
Broyden mixing:
rms(total) = 0.14493E+01 rms(broyden)= 0.14491E+01
rms(prec ) = 0.14778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.2832 1.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81340.80857289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1801.35015785
PAW double counting = 64315.95888801 -63936.86775361
entropy T*S EENTRO = 0.08600416
eigenvalues EBANDS = -5565.23792210
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.50585755 eV
energy without entropy = -830.59186171 energy(sigma->0) = -830.53452560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) : 0.2902938E+00 (-0.2402027E+00)
number of electron 551.9999882 magnetization
augmentation part 41.8673721 magnetization
Broyden mixing:
rms(total) = 0.60567E+00 rms(broyden)= 0.60557E+00
rms(prec ) = 0.62417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
1.0612 1.0612 2.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81431.88122029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1805.26378184
PAW double counting = 74262.57799355 -73883.54497156
entropy T*S EENTRO = 0.06772480
eigenvalues EBANDS = -5477.71221311
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.21556374 eV
energy without entropy = -830.28328854 energy(sigma->0) = -830.23813867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) : 0.7311079E-01 (-0.8069370E-01)
number of electron 551.9999884 magnetization
augmentation part 41.8399990 magnetization
Broyden mixing:
rms(total) = 0.14900E+00 rms(broyden)= 0.14872E+00
rms(prec ) = 0.16584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
2.4437 1.1213 1.1213 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81543.79443059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.03203587
PAW double counting = 81050.14227047 -80671.53549778
entropy T*S EENTRO = 0.07791444
eigenvalues EBANDS = -5370.07808638
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.14245294 eV
energy without entropy = -830.22036739 energy(sigma->0) = -830.16842442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.1107532E-01 (-0.7562590E-01)
number of electron 551.9999881 magnetization
augmentation part 41.7817283 magnetization
Broyden mixing:
rms(total) = 0.15956E+00 rms(broyden)= 0.15898E+00
rms(prec ) = 0.17649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.5261 1.1292 1.1292 0.6941 0.6941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81581.38590557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14716621
PAW double counting = 81528.14158215 -81149.59449885
entropy T*S EENTRO = 0.07362184
eigenvalues EBANDS = -5333.54883508
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.15352826 eV
energy without entropy = -830.22715010 energy(sigma->0) = -830.17806888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.2019546E-01 (-0.5426818E-01)
number of electron 551.9999883 magnetization
augmentation part 41.7905420 magnetization
Broyden mixing:
rms(total) = 0.10761E+00 rms(broyden)= 0.10684E+00
rms(prec ) = 0.12518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.5204 1.2160 1.1102 0.6438 0.6438 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81586.35273947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.36778459
PAW double counting = 81650.02873075 -81271.45257314
entropy T*S EENTRO = 0.08650647
eigenvalues EBANDS = -5328.82438304
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.13333280 eV
energy without entropy = -830.21983928 energy(sigma->0) = -830.16216829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) : 0.1218819E-01 (-0.1132414E-01)
number of electron 551.9999881 magnetization
augmentation part 41.7867390 magnetization
Broyden mixing:
rms(total) = 0.73614E-01 rms(broyden)= 0.73249E-01
rms(prec ) = 0.84403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.5253 1.4866 1.0379 0.7315 0.6112 0.6112 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81594.17616991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.44516679
PAW double counting = 81497.87376528 -81119.27859028
entropy T*S EENTRO = 0.08577307
eigenvalues EBANDS = -5321.08443059
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.12114461 eV
energy without entropy = -830.20691768 energy(sigma->0) = -830.14973564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3396
total energy-change (2. order) : 0.1413249E-02 (-0.1012988E-01)
number of electron 551.9999883 magnetization
augmentation part 41.7808442 magnetization
Broyden mixing:
rms(total) = 0.55532E-01 rms(broyden)= 0.55146E-01
rms(prec ) = 0.64319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
2.5503 1.8011 0.9932 0.8764 0.8764 0.6203 0.3410 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81605.81189789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.57962305
PAW double counting = 81286.55509843 -80907.92411791
entropy T*S EENTRO = 0.09052135
eigenvalues EBANDS = -5309.62229941
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11973136 eV
energy without entropy = -830.21025271 energy(sigma->0) = -830.14990515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.3232557E-02 (-0.1317360E-02)
number of electron 551.9999882 magnetization
augmentation part 41.7795327 magnetization
Broyden mixing:
rms(total) = 0.38547E-01 rms(broyden)= 0.38456E-01
rms(prec ) = 0.47303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
2.5788 2.1366 0.9651 0.9651 0.8982 0.8647 0.4311 0.4311 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81618.07619702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.68908070
PAW double counting = 81078.33721821 -80699.66233408
entropy T*S EENTRO = 0.09071393
eigenvalues EBANDS = -5297.50832157
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11649881 eV
energy without entropy = -830.20721274 energy(sigma->0) = -830.14673678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) : 0.1299902E-02 (-0.1357971E-02)
number of electron 551.9999882 magnetization
augmentation part 41.7814645 magnetization
Broyden mixing:
rms(total) = 0.24968E-01 rms(broyden)= 0.24777E-01
rms(prec ) = 0.33394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
2.6459 2.4675 1.0658 1.0658 0.8946 0.8946 0.7862 0.3985 0.3985 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81627.85413443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.74953834
PAW double counting = 80938.17818468 -80559.46948892
entropy T*S EENTRO = 0.09339241
eigenvalues EBANDS = -5287.82603202
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11519891 eV
energy without entropy = -830.20859132 energy(sigma->0) = -830.14632971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.4023666E-03 (-0.1218210E-02)
number of electron 551.9999881 magnetization
augmentation part 41.7838718 magnetization
Broyden mixing:
rms(total) = 0.18400E-01 rms(broyden)= 0.18232E-01
rms(prec ) = 0.24373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.6307 2.6307 1.0856 1.0856 1.0156 1.0156 0.6057 0.6057 0.3893 0.3893
0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81639.81736518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.79086775
PAW double counting = 80830.51327753 -80451.77388904
entropy T*S EENTRO = 0.09492105
eigenvalues EBANDS = -5275.93675442
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11560127 eV
energy without entropy = -830.21052232 energy(sigma->0) = -830.14724162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.9795012E-03 (-0.4171336E-03)
number of electron 551.9999881 magnetization
augmentation part 41.7830006 magnetization
Broyden mixing:
rms(total) = 0.15434E-01 rms(broyden)= 0.15386E-01
rms(prec ) = 0.21024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
2.7594 2.5932 1.1093 1.1093 1.0636 1.0636 0.6475 0.6475 0.4979 0.3973
0.3973 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81646.23656133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.81593552
PAW double counting = 80811.42105288 -80432.67620951
entropy T*S EENTRO = 0.09707064
eigenvalues EBANDS = -5269.55121000
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11658077 eV
energy without entropy = -830.21365141 energy(sigma->0) = -830.14893765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.1206259E-02 (-0.1095415E-03)
number of electron 551.9999882 magnetization
augmentation part 41.7826683 magnetization
Broyden mixing:
rms(total) = 0.84879E-02 rms(broyden)= 0.84560E-02
rms(prec ) = 0.13067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
3.2236 2.5679 1.6722 1.1310 1.1310 1.0933 0.8045 0.7184 0.7184 0.5234
0.3961 0.3961 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 473.81405041
Ewald energy TEWEN = 50030.01070909
-Hartree energ DENC = -81652.00732323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.83942175
PAW double counting = 80821.33461358 -80442.58746276
entropy T*S EENTRO = 0.09910575
eigenvalues EBANDS = -5263.80948315
atomic energy EATOM = 33391.18858154
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.11778703 eV
energy without entropy = -830.21689278 energy(sigma->0) = -830.15082228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------