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 2023.09.11 22:09:51
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Si32O59F10 optical spectra from job 2530
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 = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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 = 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 F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: Si32O59F10 optical spectra from job 2530
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 0.157 0.120 0.955- 47 1.56 35 1.59 46 1.59 33 1.71
2 0.383 0.131 0.413- 70 1.55 39 1.58 50 1.59 34 1.65
3 0.065 0.348 0.093- 35 1.55 48 1.58 38 1.58 67 1.71
4 0.300 0.340 0.237- 36 1.55 37 1.59 38 1.61 34 1.62
5 0.141 0.153 0.536- 40 1.58 39 1.61 43 1.61 41 1.61
6 0.405 0.077 0.832- 77 1.52 58 1.63 46 1.72 42 1.72
7 0.057 0.420 0.613- 98 1.54 55 1.56 74 1.59 43 1.63
8 0.470 0.342 0.780- 42 1.59 99 1.61 45 1.61 44 1.68
9 0.140 0.626 0.008- 48 1.56 61 1.60 62 1.62 49 1.63
10 0.373 0.536 0.394- 36 1.60 84 1.62 53 1.62 94 1.66
11 0.146 0.894 0.121- 33 1.62 52 1.65 49 1.67 82 1.68
12 0.403 0.963 0.240- 50 1.58 52 1.62 95 1.63 51 1.69
13 0.129 0.644 0.473- 54 1.61 55 1.65 57 1.66 53 1.66
14 0.390 0.593 0.880- 91 1.61 44 1.61 56 1.61 61 1.69
15 0.036 0.883 0.596- 41 1.58 88 1.61 57 1.64 60 1.72
16 0.295 0.814 0.728- 56 1.57 59 1.60 58 1.62 60 1.65
17 0.642 0.105 0.968- 65 1.59 76 1.62 63 1.65 77 1.66
18 0.889 0.136 0.406- 69 1.58 40 1.59 81 1.66 64 1.77
19 0.556 0.329 0.115- 68 1.58 65 1.64 37 1.66 78 1.71
20 0.819 0.356 0.225- 67 1.60 64 1.61 66 1.62 68 1.64
21 0.636 0.143 0.536- 70 1.60 71 1.60 73 1.64 69 1.73
22 0.894 0.106 0.835- 72 1.53 47 1.55 87 1.64 76 1.65
23 0.662 0.427 0.649- 85 1.56 75 1.60 73 1.68 45 1.70
24 0.903 0.385 0.785- 96 1.56 74 1.59 75 1.68 72 1.73
25 0.641 0.603 0.005- 78 1.53 80 1.59 91 1.60 90 1.68
26 0.904 0.609 0.331- 66 1.56 79 1.58 83 1.70 54 1.70
27 0.578 0.874 0.091- 63 1.51 51 1.54 100 1.60 80 1.67
28 0.981 0.902 0.293- 79 1.56 101 1.61 81 1.65 82 1.69
29 0.673 0.552 0.447- 83 1.57 84 1.59 92 1.61 85 1.63
30 0.898 0.701 0.894- 86 1.61 62 1.65 97 1.67 90 1.68
31 0.546 0.864 0.606- 93 1.55 59 1.64 89 1.66 71 1.67
32 0.805 0.843 0.719- 87 1.53 86 1.60 88 1.61 89 1.62
33 0.182 0.979 0.023- 11 1.62 1 1.71
34 0.326 0.236 0.328- 4 1.62 2 1.65
35 0.091 0.235 0.018- 3 1.55 1 1.59
36 0.312 0.476 0.291- 4 1.55 10 1.60
37 0.391 0.334 0.142- 4 1.59 19 1.66
38 0.147 0.311 0.192- 3 1.58 4 1.61
39 0.283 0.095 0.499- 2 1.58 5 1.61
40 0.042 0.175 0.442- 5 1.58 18 1.59
41 0.070 0.037 0.600- 15 1.58 5 1.61
42 0.401 0.204 0.745- 8 1.59 6 1.72
43 0.150 0.289 0.599- 5 1.61 7 1.63
44 0.371 0.438 0.848- 14 1.61 8 1.68
45 0.497 0.435 0.686- 8 1.61 23 1.70
46 0.307 0.151 0.919- 1 1.59 6 1.72
47 0.045 0.088 0.872- 22 1.55 1 1.56
48 0.107 0.496 0.066- 9 1.56 3 1.58
49 0.099 0.739 0.088- 9 1.63 11 1.67
50 0.425 0.002 0.353- 12 1.58 2 1.59
51 0.540 0.878 0.201- 27 1.54 12 1.69
52 0.268 0.874 0.207- 12 1.62 11 1.65
53 0.281 0.663 0.423- 10 1.62 13 1.66
54 0.044 0.551 0.394- 13 1.61 26 1.70
55 0.132 0.546 0.572- 7 1.56 13 1.65
56 0.346 0.690 0.789- 16 1.57 14 1.61
57 0.072 0.793 0.500- 15 1.64 13 1.66
58 0.309 0.952 0.792- 16 1.62 6 1.63
59 0.386 0.844 0.635- 16 1.60 31 1.64
60 0.132 0.819 0.694- 16 1.65 15 1.72
61 0.298 0.618 0.981- 9 1.60 14 1.69
62 0.051 0.634 0.905- 9 1.62 30 1.65
63 0.665 0.988 0.052- 27 1.51 17 1.65
64 0.871 0.262 0.316- 20 1.61 18 1.77
65 0.572 0.224 0.024- 17 1.59 19 1.64
66 0.824 0.511 0.258- 26 1.56 20 1.62
67 0.896 0.346 0.123- 20 1.60 3 1.71
68 0.656 0.319 0.210- 19 1.58 20 1.64
69 0.800 0.108 0.499- 18 1.58 21 1.73
70 0.528 0.178 0.449- 2 1.55 21 1.60
71 0.575 0.029 0.605- 21 1.60 31 1.67
72 0.883 0.217 0.758- 22 1.53 24 1.73
73 0.668 0.267 0.612- 21 1.64 23 1.68
74 0.031 0.440 0.728- 24 1.59 7 1.59
75 0.763 0.464 0.742- 23 1.60 24 1.68
76 0.795 0.135 0.928- 17 1.62 22 1.65
77 0.545 0.041 0.876- 6 1.52 17 1.66
78 0.594 0.480 0.062- 25 1.53 19 1.71
79 0.937 0.752 0.290- 28 1.56 26 1.58
80 0.654 0.728 0.077- 25 1.59 27 1.67
81 0.866 0.992 0.347- 28 1.65 18 1.66
82 0.005 0.949 0.174- 11 1.68 28 1.69
83 0.792 0.649 0.419- 29 1.57 26 1.70
84 0.529 0.596 0.400- 29 1.59 10 1.62
85 0.680 0.535 0.567- 23 1.56 29 1.63
86 0.867 0.716 0.777- 32 1.60 30 1.61
87 0.839 0.968 0.781- 32 1.53 22 1.64
88 0.876 0.856 0.614- 15 1.61 32 1.61
89 0.642 0.816 0.703- 32 1.62 31 1.66
90 0.799 0.599 0.960- 30 1.68 25 1.68
91 0.549 0.626 0.906- 25 1.60 14 1.61
92 0.706 0.397 0.426- 29 1.61
93 0.578 0.796 0.507- 31 1.55
94 0.361 0.417 0.479- 10 1.66
95 0.438 0.101 0.181- 12 1.63
96 0.934 0.384 0.900- 24 1.56
97 0.925 0.841 0.958- 30 1.67
98 0.910 0.409 0.569- 7 1.54
99 0.595 0.307 0.857- 8 1.61
100 0.436 0.860 0.028- 27 1.60
101 0.119 0.956 0.350- 28 1.61
LATTYP: Found a triclinic cell.
ALAT = 19.6346000397
B/A-ratio = 0.6878963606
C/A-ratio = 0.5109853695
COS(alpha) = 0.0006511187
COS(beta) = 0.5012632778
COS(gamma) = 0.7087645051
Lattice vectors:
A1 = ( 9.7552616700, 9.8330448900, -13.9163075800)
A2 = ( 0.0000000000, 0.0000000000, -13.5065699100)
A3 = ( 0.0000000000, 10.0329912300, -0.0065326700)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic 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 : 1321.9482
direct lattice vectors reciprocal lattice vectors
9.755261670 -0.199946340 -0.403205000 0.102508783 0.000000000 0.000000000
0.000000000 10.032991230 -0.006532670 0.002042886 0.099671173 0.000000000
0.000000000 0.000000000 13.506569910 0.003061132 0.000048208 0.074038043
length of vectors
9.765637873 10.032993357 13.506569910 0.102508783 0.099692106 0.074101313
position of ions in fractional coordinates (direct lattice)
0.156800610 0.120215140 0.955011770
0.382580920 0.130714220 0.412982950
0.064516400 0.348164740 0.092823040
0.300414460 0.339798930 0.236548770
0.141200700 0.152767820 0.535720600
0.404987810 0.077497470 0.831532940
0.057125480 0.420397230 0.613479800
0.470360890 0.341635700 0.780454560
0.140193300 0.626037790 0.008104960
0.372751200 0.536371530 0.393822870
0.146013770 0.894201180 0.120856570
0.403433550 0.963017730 0.239632620
0.129476920 0.643759250 0.473197230
0.390029580 0.592518420 0.879556650
0.036213960 0.882904560 0.596409100
0.295291480 0.814467050 0.728425140
0.642372970 0.105353510 0.967921640
0.888951570 0.136214840 0.406145690
0.556084420 0.329318620 0.114806170
0.819255800 0.355586060 0.225131190
0.636428760 0.142579130 0.535878840
0.893965760 0.106012130 0.835214390
0.661676210 0.427456940 0.649109980
0.903078240 0.385205420 0.785292600
0.641261250 0.603330120 0.004973320
0.903716870 0.608575220 0.330886520
0.577919370 0.874280360 0.091419450
0.981162000 0.902167990 0.292753040
0.672621460 0.551503290 0.446981550
0.898336440 0.700840300 0.893719210
0.546376820 0.864220580 0.605649320
0.805113780 0.842849490 0.719327750
0.182455940 0.978533670 0.023022610
0.325898320 0.236130560 0.327506620
0.090990610 0.234886510 0.018013160
0.311911410 0.475954450 0.291395710
0.391405450 0.333681760 0.141759940
0.146856710 0.311034510 0.192215940
0.283008530 0.095378340 0.499038910
0.041923860 0.174930280 0.441915110
0.069784850 0.037254340 0.600209430
0.401002930 0.203852550 0.745351900
0.150344540 0.289039930 0.599199030
0.370982110 0.438088540 0.847706090
0.497326270 0.434953830 0.685767620
0.307130800 0.151247940 0.918503150
0.045288720 0.088401430 0.871556170
0.107323930 0.495644680 0.066075060
0.098998690 0.739319970 0.087555140
0.424696440 0.002070560 0.352809870
0.539525860 0.877945860 0.201172680
0.268057230 0.874115580 0.207354350
0.281418260 0.662886880 0.423282590
0.044110400 0.550590090 0.393978600
0.132188700 0.546001060 0.571721890
0.345839590 0.689564530 0.789018940
0.071704030 0.793228370 0.499794460
0.308850340 0.952366250 0.791541590
0.386402540 0.843523120 0.635148250
0.131843990 0.818714540 0.693804670
0.298174710 0.617783470 0.981428520
0.051067470 0.634070610 0.904738290
0.664895390 0.987731690 0.052415110
0.871056360 0.262335510 0.315729280
0.572022730 0.223854510 0.023780820
0.824302290 0.510814620 0.258278770
0.895927550 0.346046040 0.123171860
0.655616990 0.318937530 0.209522990
0.799752020 0.107784880 0.498785540
0.528053990 0.177807960 0.448578740
0.574643610 0.029015220 0.605306410
0.882636540 0.217498930 0.757999580
0.667772630 0.267253690 0.612339740
0.031096040 0.440335580 0.728223860
0.762788640 0.464336160 0.741660430
0.794708150 0.135111200 0.928417360
0.544899870 0.040736260 0.875665100
0.593524330 0.479792590 0.061833630
0.937352930 0.752216940 0.290027170
0.654182040 0.728346190 0.077319670
0.866430710 0.992313330 0.346851060
0.005393810 0.949472110 0.174275630
0.792306460 0.649056140 0.418571020
0.528519260 0.595518340 0.400087530
0.680384420 0.534815920 0.566806280
0.866600730 0.716350610 0.776729350
0.838581460 0.967560060 0.781472320
0.876474570 0.856462680 0.614427910
0.641700100 0.815710060 0.702749240
0.799052560 0.599266510 0.959885800
0.548856220 0.625805090 0.905858960
0.705748390 0.397499720 0.425601040
0.577870760 0.795516390 0.506582210
0.360579280 0.417361820 0.478933420
0.438084530 0.100679190 0.181382740
0.933571550 0.384294940 0.899834570
0.925362460 0.841371370 0.958272570
0.909560240 0.408818190 0.568893200
0.595470800 0.307366820 0.856979720
0.436204340 0.859856530 0.027889750
0.119031360 0.955694730 0.350211090
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034169594 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000680962 0.033223724 0.000000000 -0.000000000 0.333333333 0.000000000
0.001020377 0.000016069 0.024679348 -0.000000000 0.000000000 0.333333333
Length of vectors
0.034169594 0.033230702 0.024700438
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 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 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
-0.000000 -0.000000 0.333333 2.000000
0.333333 -0.000000 0.333333 2.000000
-0.333333 -0.000000 0.333333 2.000000
-0.000000 0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.000000 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034170 0.000000 0.000000 2.000000
0.000681 0.033224 0.000000 2.000000
0.034851 0.033224 0.000000 2.000000
-0.033489 0.033224 0.000000 2.000000
0.001020 0.000016 0.024679 2.000000
0.035190 0.000016 0.024679 2.000000
-0.033149 0.000016 0.024679 2.000000
0.001701 0.033240 0.024679 2.000000
0.035871 0.033240 0.024679 2.000000
-0.032468 0.033240 0.024679 2.000000
0.000339 -0.033208 0.024679 2.000000
0.034509 -0.033208 0.024679 2.000000
-0.033830 -0.033208 0.024679 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 332
number of dos NEDOS = 301 number of ions NIONS = 101
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 168000
max r-space proj IRMAX = 1450 max aug-charges IRDMAX= 4448
dimension x,y,z NGX = 48 NGY = 50 NGZ = 70
dimension x,y,z NGXF= 96 NGYF= 100 NGZF= 140
support grid NGXF= 96 NGYF= 100 NGZF= 140
ions per type = 32 59 10
NGX,Y,Z is equivalent to a cutoff of 8.17, 8.28, 8.62 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.34, 16.57, 17.23 a.u.
SYSTEM = Si32O59F10 optical spectra from job 2530
POSCAR = Si32O59F10 optical spectra from job 2530
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. 15.93 16.36 22.03*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 eV augmentation charge cutoff
NELM = 180; 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
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= -0.218E-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 19.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72
virtual crystal weights
VCA = 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 = 0.75E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.09 88.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.223629 2.312323 20.371563 1.497268
Thomas-Fermi vector in A = 2.358733
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 56
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 : 1321.95
direct lattice vectors reciprocal lattice vectors
9.755261670 -0.199946340 -0.403205000 0.102508783 0.000000000 0.000000000
0.000000000 10.032991230 -0.006532670 0.002042886 0.099671173 0.000000000
0.000000000 0.000000000 13.506569910 0.003061132 0.000048208 0.074038043
length of vectors
9.765637873 10.032993357 13.506569910 0.102508783 0.099692106 0.074101313
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.03416959 0.00000000 0.00000000 0.074
0.00068096 0.03322372 0.00000000 0.074
0.03485056 0.03322372 0.00000000 0.074
-0.03348863 0.03322372 0.00000000 0.074
0.00102038 0.00001607 0.02467935 0.074
0.03518997 0.00001607 0.02467935 0.074
-0.03314922 0.00001607 0.02467935 0.074
0.00170134 0.03323979 0.02467935 0.074
0.03587093 0.03323979 0.02467935 0.074
-0.03246825 0.03323979 0.02467935 0.074
0.00033942 -0.03320765 0.02467935 0.074
0.03450901 -0.03320765 0.02467935 0.074
-0.03383018 -0.03320765 0.02467935 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
-0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
-0.00000000 -0.00000000 0.33333333 0.074
0.33333333 -0.00000000 0.33333333 0.074
-0.33333333 -0.00000000 0.33333333 0.074
-0.00000000 0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.00000000 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.15680061 0.12021514 0.95501177
0.38258092 0.13071422 0.41298295
0.06451640 0.34816474 0.09282304
0.30041446 0.33979893 0.23654877
0.14120070 0.15276782 0.53572060
0.40498781 0.07749747 0.83153294
0.05712548 0.42039723 0.61347980
0.47036089 0.34163570 0.78045456
0.14019330 0.62603779 0.00810496
0.37275120 0.53637153 0.39382287
0.14601377 0.89420118 0.12085657
0.40343355 0.96301773 0.23963262
0.12947692 0.64375925 0.47319723
0.39002958 0.59251842 0.87955665
0.03621396 0.88290456 0.59640910
0.29529148 0.81446705 0.72842514
0.64237297 0.10535351 0.96792164
0.88895157 0.13621484 0.40614569
0.55608442 0.32931862 0.11480617
0.81925580 0.35558606 0.22513119
0.63642876 0.14257913 0.53587884
0.89396576 0.10601213 0.83521439
0.66167621 0.42745694 0.64910998
0.90307824 0.38520542 0.78529260
0.64126125 0.60333012 0.00497332
0.90371687 0.60857522 0.33088652
0.57791937 0.87428036 0.09141945
0.98116200 0.90216799 0.29275304
0.67262146 0.55150329 0.44698155
0.89833644 0.70084030 0.89371921
0.54637682 0.86422058 0.60564932
0.80511378 0.84284949 0.71932775
0.18245594 0.97853367 0.02302261
0.32589832 0.23613056 0.32750662
0.09099061 0.23488651 0.01801316
0.31191141 0.47595445 0.29139571
0.39140545 0.33368176 0.14175994
0.14685671 0.31103451 0.19221594
0.28300853 0.09537834 0.49903891
0.04192386 0.17493028 0.44191511
0.06978485 0.03725434 0.60020943
0.40100293 0.20385255 0.74535190
0.15034454 0.28903993 0.59919903
0.37098211 0.43808854 0.84770609
0.49732627 0.43495383 0.68576762
0.30713080 0.15124794 0.91850315
0.04528872 0.08840143 0.87155617
0.10732393 0.49564468 0.06607506
0.09899869 0.73931997 0.08755514
0.42469644 0.00207056 0.35280987
0.53952586 0.87794586 0.20117268
0.26805723 0.87411558 0.20735435
0.28141826 0.66288688 0.42328259
0.04411040 0.55059009 0.39397860
0.13218870 0.54600106 0.57172189
0.34583959 0.68956453 0.78901894
0.07170403 0.79322837 0.49979446
0.30885034 0.95236625 0.79154159
0.38640254 0.84352312 0.63514825
0.13184399 0.81871454 0.69380467
0.29817471 0.61778347 0.98142852
0.05106747 0.63407061 0.90473829
0.66489539 0.98773169 0.05241511
0.87105636 0.26233551 0.31572928
0.57202273 0.22385451 0.02378082
0.82430229 0.51081462 0.25827877
0.89592755 0.34604604 0.12317186
0.65561699 0.31893753 0.20952299
0.79975202 0.10778488 0.49878554
0.52805399 0.17780796 0.44857874
0.57464361 0.02901522 0.60530641
0.88263654 0.21749893 0.75799958
0.66777263 0.26725369 0.61233974
0.03109604 0.44033558 0.72822386
0.76278864 0.46433616 0.74166043
0.79470815 0.13511120 0.92841736
0.54489987 0.04073626 0.87566510
0.59352433 0.47979259 0.06183363
0.93735293 0.75221694 0.29002717
0.65418204 0.72834619 0.07731967
0.86643071 0.99231333 0.34685106
0.00539381 0.94947211 0.17427563
0.79230646 0.64905614 0.41857102
0.52851926 0.59551834 0.40008753
0.68038442 0.53481592 0.56680628
0.86660073 0.71635061 0.77672935
0.83858146 0.96756006 0.78147232
0.87647457 0.85646268 0.61442791
0.64170010 0.81571006 0.70274924
0.79905256 0.59926651 0.95988580
0.54885622 0.62580509 0.90585896
0.70574839 0.39749972 0.42560104
0.57787076 0.79551639 0.50658221
0.36057928 0.41736182 0.47893342
0.43808453 0.10067919 0.18138274
0.93357155 0.38429494 0.89983457
0.92536246 0.84137137 0.95827257
0.90956024 0.40881819 0.56889320
0.59547080 0.30736682 0.85697972
0.43620434 0.85985653 0.02788975
0.11903136 0.95569473 0.35021109
position of ions in cartesian coordinates (Angst):
1.52963098 1.17476574 12.83492512
3.73217698 1.23495897 5.42287063
0.62937436 3.48023396 1.22543310
2.93062167 3.34913291 3.07161409
1.37744978 1.50448564 7.17781693
3.95076206 0.69655561 11.06735841
0.55727401 4.20641969 8.26022821
4.58849356 3.33358104 10.34938042
1.36762233 6.25300052 0.04885387
3.63628549 5.30688062 5.16539704
1.42440253 8.94231768 1.56764271
3.93559985 9.58128338 3.06765723
1.26308123 6.43294247 6.33486026
3.80484061 5.86674712 11.71866078
0.35327666 8.85093286 8.03507183
2.88064566 8.11249832 9.71414143
6.26651641 0.92857072 12.81360506
8.67195518 1.18889968 5.12631559
5.42474903 3.19286378 1.32427021
7.99205470 3.40378462 2.70809920
6.20852909 1.30324356 6.98034234
8.72086991 0.88487359 10.91973754
6.45482457 4.15637199 8.49766573
8.80976454 3.68419541 10.23996732
6.25567129 5.92498796 -0.19532860
8.81599454 5.92513496 4.10078313
5.63775468 8.65609432 0.99603183
9.57149205 8.85526378 3.55258641
6.56159835 5.39873947 5.76238043
8.76350704 6.85190550 11.70428889
5.33004885 8.56147145 7.95429735
7.85409560 8.29532199 9.38551858
1.77990544 9.78113833 0.23099691
3.17922339 2.30393366 4.29054466
0.88763721 2.33842106 0.20507370
3.04277742 4.71288128 3.80688304
3.81826258 3.26956608 1.75469407
1.43262563 3.09124305 2.53493279
2.76082226 0.90034353 6.62557040
0.40897822 1.74669144 5.95071066
0.68076947 0.35981924 8.07838966
3.91188851 1.96507178 9.90412946
1.46665033 2.86987424 8.03061572
3.61902756 4.32116196 11.29715784
4.85154790 4.26444939 9.05900245
2.99614132 1.45605958 12.28100228
0.44180331 0.87787546 11.75289620
1.04697302 4.95133970 0.84593599
0.96575813 7.39779635 1.13782312
4.14302490 -0.06414259 4.59399792
5.26321594 8.70054689 2.49387801
2.61496842 8.71639689 2.68685370
2.74530877 6.59446970 5.59929622
0.43030849 5.51524583 5.29991715
1.28953536 5.45159320 7.66513569
3.37375570 6.84924552 10.51299052
0.69949158 7.94411632 6.71641549
3.01291588 9.49332874 10.56026033
3.76945789 8.38580029 8.41736435
1.28617262 8.18779408 9.31241273
2.90877232 6.13859719 13.13147161
0.49817653 6.35141412 12.19517813
6.48622851 9.77695998 0.43340668
8.49738272 2.45784534 3.91149156
5.58023141 2.13155648 0.08909252
8.04128453 4.96018238 3.15276048
8.74000769 3.29273945 1.30012627
6.39571529 3.06880922 2.56350535
7.80179023 0.92149727 6.41371363
5.15130485 1.67836324 5.84468454
5.60579878 0.17621156 7.94372462
8.61035041 2.00568491 9.88067000
6.51429674 2.54783523 7.99961436
0.30335001 4.41166547 9.82039183
7.44120278 4.50616382 9.70669490
7.75258595 1.19667050 12.21842104
5.31564082 0.29975580 11.60725942
5.78998515 4.69508183 0.59271394
9.14412311 7.35956567 3.53441287
6.38171698 7.17668963 0.77579601
8.45225829 9.78263129 4.32893644
0.05261803 9.52496688 2.34548858
7.72915684 6.35355578 5.32975675
5.15584368 5.86915479 5.18681826
6.63732805 5.22976306 7.37778047
8.45391688 7.01386574 10.13685184
8.18058157 9.53985030 10.21056953
8.55023878 8.41763467 7.93981960
6.25995239 8.05570629 9.22766629
7.79496681 5.85266800 12.63866787
5.35423605 6.16895519 12.00965762
6.88476022 3.84699940 5.46125219
5.63728048 7.86586582 6.60399081
3.51754523 4.11529097 6.32063386
4.27362922 0.92252003 2.27256308
9.10723476 3.66896355 11.77474734
9.02715294 8.25644874 12.56436829
8.87299815 3.91980607 7.31438587
5.80897347 2.96474640 11.33275177
4.25528748 8.53971556 0.19519793
1.16118206 9.56467696 4.67591329
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 23997
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24023
k-point 3 : -0.0000 0.3333 0.0000 plane waves: 23989
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24004
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 23979
k-point 6 : -0.0000-0.0000 0.3333 plane waves: 24001
k-point 7 : 0.3333-0.0000 0.3333 plane waves: 24033
k-point 8 : -0.3333-0.0000 0.3333 plane waves: 24041
k-point 9 : -0.0000 0.3333 0.3333 plane waves: 24015
k-point 10 : 0.3333 0.3333 0.3333 plane waves: 24005
k-point 11 : -0.3333 0.3333 0.3333 plane waves: 24040
k-point 12 : -0.0000-0.3333 0.3333 plane waves: 23983
k-point 13 : 0.3333-0.3333 0.3333 plane waves: 24032
k-point 14 : -0.3333-0.3333 0.3333 plane waves: 24004
maximum and minimum number of plane-waves per node : 24041 23979
maximum number of plane-waves: 24041
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 22
IXMIN= -16 IYMIN= -16 IZMIN= -22
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 544153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 11185. kBytes
fftplans : 12118. kBytes
grid : 28492. kBytes
one-center: 310. kBytes
wavefun : 462048. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 33 NGZ = 45
(NGX = 96 NGY =100 NGZ =140)
gives a total of 46035 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 1371
Maximum index for augmentation-charges 1057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.161
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.3488061E+04 (-0.2577937E+05)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -12992.43298442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1740.93076042
PAW double counting = 28658.45882976 -28252.61117475
entropy T*S EENTRO = -0.00110899
eigenvalues EBANDS = -724.76229658
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3488.06134274 eV
energy without entropy = 3488.06245174 energy(sigma->0) = 3488.06171241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.4053745E+04 (-0.3979821E+04)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -12992.43298442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1740.93076042
PAW double counting = 28658.45882976 -28252.61117475
entropy T*S EENTRO = 0.02329971
eigenvalues EBANDS = -4778.53182883
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -565.68378080 eV
energy without entropy = -565.70708051 energy(sigma->0) = -565.69154737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.2851217E+03 (-0.2838141E+03)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -12992.43298442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1740.93076042
PAW double counting = 28658.45882976 -28252.61117475
entropy T*S EENTRO = 0.12682193
eigenvalues EBANDS = -5063.75704091
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -850.80547066 eV
energy without entropy = -850.93229259 energy(sigma->0) = -850.84774464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.5097379E+01 (-0.5080010E+01)
number of electron 552.0000000 magnetization
augmentation part 552.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -12992.43298442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1740.93076042
PAW double counting = 28658.45882976 -28252.61117475
entropy T*S EENTRO = 0.12685209
eigenvalues EBANDS = -5068.85445011
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -855.90284971 eV
energy without entropy = -856.02970180 energy(sigma->0) = -855.94513374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.1242952E+00 (-0.1241195E+00)
number of electron 551.9999846 magnetization
augmentation part 56.5622290 magnetization
Broyden mixing:
rms(total) = 0.81809E+01 rms(broyden)= 0.81766E+01
rms(prec ) = 0.90099E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -12992.43298442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1740.93076042
PAW double counting = 28658.45882976 -28252.61117475
entropy T*S EENTRO = 0.12680511
eigenvalues EBANDS = -5068.97869830
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -856.02714487 eV
energy without entropy = -856.15394998 energy(sigma->0) = -856.06941324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) : 0.9797710E+02 (-0.4147024E+02)
number of electron 551.9999861 magnetization
augmentation part 47.3008735 magnetization
Broyden mixing:
rms(total) = 0.39052E+01 rms(broyden)= 0.39033E+01
rms(prec ) = 0.39882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14149.63393772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.47889875
PAW double counting = 48572.21486685 -48189.17558834
entropy T*S EENTRO = 0.08842964
eigenvalues EBANDS = -3868.50203467
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.05004818 eV
energy without entropy = -758.13847782 energy(sigma->0) = -758.07952473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 11752
total energy-change (2. order) :-0.7397803E-01 (-0.1615463E+01)
number of electron 551.9999864 magnetization
augmentation part 46.6952091 magnetization
Broyden mixing:
rms(total) = 0.14366E+01 rms(broyden)= 0.14363E+01
rms(prec ) = 0.15043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.2609 1.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14301.08625716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1828.75421534
PAW double counting = 70611.55032410 -70226.87898431
entropy T*S EENTRO = 0.09660559
eigenvalues EBANDS = -3729.03924708
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.12402621 eV
energy without entropy = -758.22063180 energy(sigma->0) = -758.15622807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) : 0.1452544E+00 (-0.1462766E+00)
number of electron 551.9999861 magnetization
augmentation part 46.8530280 magnetization
Broyden mixing:
rms(total) = 0.63273E+00 rms(broyden)= 0.63269E+00
rms(prec ) = 0.66979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
1.0564 1.0564 2.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14353.90983906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1832.25443190
PAW double counting = 80969.68174893 -80585.07460247
entropy T*S EENTRO = 0.08813746
eigenvalues EBANDS = -3679.49796588
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -757.97877181 eV
energy without entropy = -758.06690927 energy(sigma->0) = -758.00815097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.7873568E-01 (-0.6415064E-01)
number of electron 551.9999864 magnetization
augmentation part 46.7964221 magnetization
Broyden mixing:
rms(total) = 0.15070E+00 rms(broyden)= 0.15039E+00
rms(prec ) = 0.17849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
2.4407 1.1041 1.1041 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14414.68321707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1836.61592271
PAW double counting = 89039.84520717 -88655.18594253
entropy T*S EENTRO = 0.08767617
eigenvalues EBANDS = -3623.21647125
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.05750749 eV
energy without entropy = -758.14518366 energy(sigma->0) = -758.08673288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) :-0.7995670E-03 (-0.3454927E-01)
number of electron 551.9999862 magnetization
augmentation part 46.7824874 magnetization
Broyden mixing:
rms(total) = 0.92569E-01 rms(broyden)= 0.92169E-01
rms(prec ) = 0.10769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.4911 1.4051 0.9918 0.9918 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14424.15799831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1837.29802228
PAW double counting = 89560.83238285 -89176.04957272
entropy T*S EENTRO = 0.09077927
eigenvalues EBANDS = -3614.55123774
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.05830706 eV
energy without entropy = -758.14908633 energy(sigma->0) = -758.08856682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.1025360E-02 (-0.4864334E-02)
number of electron 551.9999863 magnetization
augmentation part 46.7771124 magnetization
Broyden mixing:
rms(total) = 0.55779E-01 rms(broyden)= 0.55682E-01
rms(prec ) = 0.63988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
2.5269 1.5183 1.0161 0.8597 0.8597 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14428.40163246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1837.57387387
PAW double counting = 89428.01065468 -89043.17108292
entropy T*S EENTRO = 0.09148557
eigenvalues EBANDS = -3610.64194848
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.05933242 eV
energy without entropy = -758.15081799 energy(sigma->0) = -758.08982761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.1065843E-02 (-0.2553856E-02)
number of electron 551.9999863 magnetization
augmentation part 46.7751036 magnetization
Broyden mixing:
rms(total) = 0.41955E-01 rms(broyden)= 0.41851E-01
rms(prec ) = 0.47644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
2.5702 1.7516 1.0139 1.0139 1.0194 0.5733 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 787.77603742
Ewald energy TEWEN = -21125.42624650
-Hartree energ DENC = -14429.60639907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1837.64426510
PAW double counting = 89297.59973869 -88912.75402704
entropy T*S EENTRO = 0.09171719
eigenvalues EBANDS = -3609.51501045
atomic energy EATOM = 35396.12952639
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.06039826 eV
energy without entropy = -758.15211546 energy(sigma->0) = -758.09097066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------