iterations/neb0_image01_iter49_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 12:17:02
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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 57 1.62 51 1.63 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 92 1.64 94 1.64 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.688 0.567- 14 1.63 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.860 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.645- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.64 10 1.66
95 0.572 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 116 0.98 117 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 0.609 0.666- 99 0.97
115 0.705 0.539 0.769- 100 0.97
116 0.451 0.645 0.801- 101 0.98
117 0.345 0.695 0.758- 101 0.99
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)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302077770 0.087445110 0.608374780
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346274920 0.344077860 0.536058350
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331959560 0.588433940 0.618601670
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347886920 0.837704770 0.539366610
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814729730 0.121291400 0.616713010
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840244100 0.352849330 0.535868190
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817991160 0.654715460 0.649606080
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843263660 0.855395960 0.544412680
0.965364320 0.385759650 0.651259480
0.543474290 0.215671230 0.647385050
0.565787940 0.514292220 0.693208470
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297593780 0.185602740 0.551624880
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361143280 0.434987560 0.594745220
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200309090 0.407192550 0.513071090
0.268303470 0.069554680 0.356021960
0.151618970 0.068330680 0.637611790
0.014977020 0.143995640 0.335854020
0.896981420 0.229348060 0.658684050
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383731170 0.688487030 0.566520250
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377853580 0.945193650 0.590966480
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188820590 0.860082660 0.519306710
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917319070 0.533808910 0.679911670
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786189470 0.201046750 0.556160140
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926336080 0.427038890 0.585702630
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707458380 0.435049290 0.514225410
0.759774050 0.096805540 0.359557990
0.667761820 0.098287780 0.650113210
0.509230030 0.185260820 0.337651730
0.393188150 0.152052880 0.661231090
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844582550 0.717526010 0.584690160
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887659810 0.978134690 0.593568200
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694558080 0.905291970 0.518988580
0.777189760 0.621330640 0.359507640
0.668832960 0.579720780 0.645314280
0.521155360 0.680751250 0.333947090
0.418063030 0.586902050 0.679508340
0.571846970 0.346152260 0.688564910
0.538761650 0.260270930 0.579197940
0.826942580 0.775553880 0.697945790
0.121472730 0.366859380 0.674234890
0.177359970 0.643428640 0.632396250
0.609263990 0.552503870 0.759036320
0.363721170 0.693702070 0.799460370
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.615961900 0.223345380 0.556856570
0.081214830 0.011303790 0.619701220
0.766874300 0.854659710 0.694403120
0.150928930 0.270969710 0.676611760
0.131670600 0.609055350 0.666494420
0.704930230 0.539425130 0.769478920
0.451488350 0.645035290 0.800914500
0.344588380 0.694978400 0.757975550
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
115 115
116 116
117 117
----------------------------------------------------------------------------------------
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= 339
number of dos NEDOS = 301 number of ions NIONS = 117
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 = 31 70 16
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 = 605.4 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
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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30207777 0.08744511 0.60837478
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34627492 0.34407786 0.53605835
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33195956 0.58843394 0.61860167
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34788692 0.83770477 0.53936661
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81472973 0.12129140 0.61671301
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84024410 0.35284933 0.53586819
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81799116 0.65471546 0.64960608
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84326366 0.85539596 0.54441268
0.96536432 0.38575965 0.65125948
0.54347429 0.21567123 0.64738505
0.56578794 0.51429222 0.69320847
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29759378 0.18560274 0.55162488
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36114328 0.43498756 0.59474522
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030909 0.40719255 0.51307109
0.26830347 0.06955468 0.35602196
0.15161897 0.06833068 0.63761179
0.01497702 0.14399564 0.33585402
0.89698142 0.22934806 0.65868405
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38373117 0.68848703 0.56652025
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37785358 0.94519365 0.59096648
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18882059 0.86008266 0.51930671
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91731907 0.53380891 0.67991167
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78618947 0.20104675 0.55616014
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92633608 0.42703889 0.58570263
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70745838 0.43504929 0.51422541
0.75977405 0.09680554 0.35955799
0.66776182 0.09828778 0.65011321
0.50923003 0.18526082 0.33765173
0.39318815 0.15205288 0.66123109
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84458255 0.71752601 0.58469016
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88765981 0.97813469 0.59356820
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69455808 0.90529197 0.51898858
0.77718976 0.62133064 0.35950764
0.66883296 0.57972078 0.64531428
0.52115536 0.68075125 0.33394709
0.41806303 0.58690205 0.67950834
0.57184697 0.34615226 0.68856491
0.53876165 0.26027093 0.57919794
0.82694258 0.77555388 0.69794579
0.12147273 0.36685938 0.67423489
0.17735997 0.64342864 0.63239625
0.60926399 0.55250387 0.75903632
0.36372117 0.69370207 0.79946037
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61596190 0.22334538 0.55685657
0.08121483 0.01130379 0.61970122
0.76687430 0.85465971 0.69440312
0.15092893 0.27096971 0.67661176
0.13167060 0.60905535 0.66649442
0.70493023 0.53942513 0.76947892
0.45148835 0.64503529 0.80091450
0.34458838 0.69497840 0.75797555
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94354246 0.85209313 14.25280967
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37421363 3.35280477 12.55860349
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23472018 5.73388861 14.49240197
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38992147 8.16286334 12.63610834
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93898720 1.18190221 14.44815505
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18760739 3.43827678 12.55414848
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97076762 6.37975695 15.21876337
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21703095 8.33525196 12.75432605
9.40681885 3.75896547 15.25749869
5.29578739 2.10156948 15.16672979
5.51321874 5.01142797 16.24026621
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89984902 1.80857249 12.92329117
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51909569 4.23865798 13.93350070
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95187587 3.96781451 12.02006531
2.61443487 0.67776306 8.34076855
1.47742376 0.66583601 14.93776498
0.14594088 1.40313959 7.86828051
8.74047399 2.23484089 15.43143914
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73919931 6.70883794 13.27225513
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68192620 9.21026939 13.84497358
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83992825 8.38092067 12.16615142
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93865056 5.20160484 15.92875303
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66088178 1.95906387 13.02954179
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02651519 4.16120360 13.72165379
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89370084 4.23925950 12.04710835
7.40348147 0.94330416 8.42360953
6.50688486 0.95774758 15.23064425
4.96210037 1.80524071 7.91039668
3.83135115 1.48165192 15.49111038
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22988263 6.99180305 13.69793397
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64964124 9.53125742 13.90592585
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76799619 8.82145465 12.15869838
7.57318572 6.05444458 8.42242995
6.51732239 5.64898479 15.11821645
5.07830460 6.63345802 7.82360556
4.07373994 5.71896138 15.91930395
5.57225987 3.37301839 16.13147837
5.24986592 2.53616323 13.56926399
8.05799312 7.55724518 16.35125063
1.18366915 3.57479519 15.79575925
1.72825230 6.26977457 14.81557698
5.93686328 5.38377451 17.78246001
3.54421547 6.75965495 18.72950172
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00212986 2.17634885 13.04585753
0.79138329 0.11014775 14.51816188
7.47266858 8.32807771 16.26825409
1.47069979 2.64041556 15.85144380
1.28304046 5.93483023 15.61441799
6.86906574 5.25633108 18.02710590
4.39944696 6.28543028 18.76356861
3.35777944 6.77209192 17.75760863
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. 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 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1352 (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 : 2892
total energy-change (2. order) : 0.4231249E+04 (-0.2386291E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -75996.24963237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77277942
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00773109
eigenvalues EBANDS = -1935.16155130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.24928854 eV
energy without entropy = 4231.25701963 energy(sigma->0) = 4231.25186557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661911E+04 (-0.4558879E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -75996.24963237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77277942
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02038467
eigenvalues EBANDS = -6597.10107158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.66211599 eV
energy without entropy = -430.68250065 energy(sigma->0) = -430.66891088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127734E+03 (-0.5105593E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -75996.24963237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77277942
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173068
eigenvalues EBANDS = -7109.86584138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.43553977 eV
energy without entropy = -943.44727045 energy(sigma->0) = -943.43945000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221444E+02 (-0.1216889E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -75996.24963237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77277942
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170482
eigenvalues EBANDS = -7122.08025376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64997801 eV
energy without entropy = -955.66168283 energy(sigma->0) = -955.65387962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4013451E+00 (-0.4007938E+00)
number of electron 559.9999934 magnetization
augmentation part 51.8807390 magnetization
Broyden mixing:
rms(total) = 0.81230E+01 rms(broyden)= 0.81174E+01
rms(prec ) = 0.84346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -75996.24963237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77277942
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170024
eigenvalues EBANDS = -7122.48159429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.05132312 eV
energy without entropy = -956.06302336 energy(sigma->0) = -956.05522320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080202E+03 (-0.4709336E+02)
number of electron 559.9999948 magnetization
augmentation part 42.2358531 magnetization
Broyden mixing:
rms(total) = 0.37624E+01 rms(broyden)= 0.37601E+01
rms(prec ) = 0.37951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77300.86300130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73222153
PAW double counting = 45908.39407674 -45511.75041097
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.10825093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03109064 eV
energy without entropy = -848.04268646 energy(sigma->0) = -848.03495591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4607274E+00 (-0.1438045E+01)
number of electron 559.9999949 magnetization
augmentation part 41.5586728 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77508.67367475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.86835304
PAW double counting = 65556.73286497 -65159.74996517
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.31221569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57036328 eV
energy without entropy = -847.58195912 energy(sigma->0) = -847.57422856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3364216E+00 (-0.9586280E-01)
number of electron 559.9999949 magnetization
augmentation part 41.7720293 magnetization
Broyden mixing:
rms(total) = 0.59272E+00 rms(broyden)= 0.59271E+00
rms(prec ) = 0.60999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0860 1.0860 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77605.72122304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.84701826
PAW double counting = 75606.01702256 -75209.08757774
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.85345607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23394172 eV
energy without entropy = -847.24553756 energy(sigma->0) = -847.23780700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4504795E-01 (-0.4120074E-01)
number of electron 559.9999949 magnetization
augmentation part 41.6972863 magnetization
Broyden mixing:
rms(total) = 0.85718E-01 rms(broyden)= 0.85674E-01
rms(prec ) = 0.96247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.5226 1.0363 1.0363 1.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77729.60592405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75084720
PAW double counting = 83440.15565551 -83043.79927847
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.25446827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18889377 eV
energy without entropy = -847.20048961 energy(sigma->0) = -847.19275905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6656637E-02 (-0.7021470E-02)
number of electron 559.9999949 magnetization
augmentation part 41.6545713 magnetization
Broyden mixing:
rms(total) = 0.59266E-01 rms(broyden)= 0.59237E-01
rms(prec ) = 0.67465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.5555 1.6552 1.0249 1.0249 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77752.70938244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30792576
PAW double counting = 83015.45831844 -82619.06586244
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.75082405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19555041 eV
energy without entropy = -847.20714625 energy(sigma->0) = -847.19941569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9522143E-04 (-0.6441515E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6677198 magnetization
Broyden mixing:
rms(total) = 0.33332E-01 rms(broyden)= 0.33329E-01
rms(prec ) = 0.42176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.5022 2.2638 1.0280 1.0280 1.0218 1.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77763.46672637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41290455
PAW double counting = 82800.50389552 -82404.02949804
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.18030516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19545519 eV
energy without entropy = -847.20705103 energy(sigma->0) = -847.19932047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1518201E-02 (-0.7030256E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6683752 magnetization
Broyden mixing:
rms(total) = 0.11651E-01 rms(broyden)= 0.11639E-01
rms(prec ) = 0.20689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.9655 2.5202 1.1492 1.1492 0.9058 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77780.52971951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55381224
PAW double counting = 82474.59485039 -82078.05232758
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.32786324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19697339 eV
energy without entropy = -847.20856923 energy(sigma->0) = -847.20083867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3426516E-02 (-0.4398415E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6733955 magnetization
Broyden mixing:
rms(total) = 0.13439E-01 rms(broyden)= 0.13433E-01
rms(prec ) = 0.17514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.1369 2.5402 1.1433 1.1433 1.1494 1.1494 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77793.06719757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62514696
PAW double counting = 82379.28127737 -81982.69127632
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.91262466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20039991 eV
energy without entropy = -847.21199575 energy(sigma->0) = -847.20426519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3930072E-02 (-0.2758923E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6726310 magnetization
Broyden mixing:
rms(total) = 0.94035E-02 rms(broyden)= 0.93954E-02
rms(prec ) = 0.12260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
3.4945 2.4394 2.2399 1.1466 1.1466 0.8950 1.0309 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77800.16809261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65090731
PAW double counting = 82427.84110730 -82031.25163118
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.84089511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20432998 eV
energy without entropy = -847.21592582 energy(sigma->0) = -847.20819526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4942505E-02 (-0.1271656E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6705166 magnetization
Broyden mixing:
rms(total) = 0.37628E-02 rms(broyden)= 0.37566E-02
rms(prec ) = 0.54589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
4.8580 2.7764 2.4849 1.0804 1.0804 1.0866 1.0866 0.9297 0.9297 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77808.84805519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68533099
PAW double counting = 82529.39646163 -82132.81552711
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.19175711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20927248 eV
energy without entropy = -847.22086833 energy(sigma->0) = -847.21313776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2136254E-02 (-0.3922895E-04)
number of electron 559.9999949 magnetization
augmentation part 41.6693246 magnetization
Broyden mixing:
rms(total) = 0.37298E-02 rms(broyden)= 0.37286E-02
rms(prec ) = 0.43783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
5.3432 2.8290 2.4701 1.0250 1.0250 1.2135 1.0241 1.0241 1.1150 0.9509
0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77812.82636153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68946501
PAW double counting = 82542.56312577 -82145.98586709
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.21604520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21140874 eV
energy without entropy = -847.22300458 energy(sigma->0) = -847.21527402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1024612E-02 (-0.2125078E-04)
number of electron 559.9999949 magnetization
augmentation part 41.6695493 magnetization
Broyden mixing:
rms(total) = 0.25968E-02 rms(broyden)= 0.25951E-02
rms(prec ) = 0.30573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
5.6481 2.8272 2.4595 1.3324 1.3324 1.2400 1.0558 1.0558 0.8735 0.8735
0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77813.85858620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68430951
PAW double counting = 82527.10336212 -82130.52660863
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.17918446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21243335 eV
energy without entropy = -847.22402919 energy(sigma->0) = -847.21629863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.7067094E-03 (-0.2804258E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6697954 magnetization
Broyden mixing:
rms(total) = 0.13659E-02 rms(broyden)= 0.13656E-02
rms(prec ) = 0.17392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
6.9064 3.2505 2.5340 2.4882 0.9653 0.9653 1.1698 1.1698 1.0486 1.0486
0.8637 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77814.52707202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68147766
PAW double counting = 82516.69554388 -82120.11961251
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.50775138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21314006 eV
energy without entropy = -847.22473590 energy(sigma->0) = -847.21700534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5743750E-03 (-0.4267617E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6701078 magnetization
Broyden mixing:
rms(total) = 0.73841E-03 rms(broyden)= 0.73764E-03
rms(prec ) = 0.87921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
7.0944 3.4023 2.5956 2.4883 1.2399 1.2399 0.9833 0.9833 1.0254 1.0254
0.8653 0.8653 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77815.25811455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67877594
PAW double counting = 82509.01834126 -82112.44325477
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.77373662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21371443 eV
energy without entropy = -847.22531028 energy(sigma->0) = -847.21757971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.8775679E-04 (-0.3154499E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6698552 magnetization
Broyden mixing:
rms(total) = 0.67386E-03 rms(broyden)= 0.67271E-03
rms(prec ) = 0.75241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
7.3114 3.5196 2.7876 2.4794 1.2520 1.2520 0.9791 0.9791 1.1220 1.1220
0.9323 0.9323 0.9274 0.8331 0.7201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77815.38239549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68140605
PAW double counting = 82510.87938038 -82114.30395400
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.65251344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21380219 eV
energy without entropy = -847.22539803 energy(sigma->0) = -847.21766747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3515330E-04 (-0.3156741E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6699910 magnetization
Broyden mixing:
rms(total) = 0.57571E-03 rms(broyden)= 0.57567E-03
rms(prec ) = 0.62675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
7.3928 3.7276 2.7975 2.4456 1.6049 1.2377 1.2377 1.0502 1.0502 0.8640
0.9014 0.9014 0.9816 0.9816 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77815.42722795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68118414
PAW double counting = 82510.23454283 -82113.65810087
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.60850981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21383734 eV
energy without entropy = -847.22543319 energy(sigma->0) = -847.21770262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2181118E-04 (-0.2157107E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6700333 magnetization
Broyden mixing:
rms(total) = 0.25803E-03 rms(broyden)= 0.25790E-03
rms(prec ) = 0.29570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.8031 4.6716 2.9189 2.4993 2.2089 1.2340 1.2340 0.9808 0.9808 0.9777
0.9777 1.0152 1.0152 1.0236 1.0236 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77815.47261191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68172428
PAW double counting = 82512.52184223 -82115.94484047
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.56424759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21385915 eV
energy without entropy = -847.22545500 energy(sigma->0) = -847.21772444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9294381E-05 (-0.1603584E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6700333 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45889.83550748
-Hartree energ DENC = -77815.53881047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68248462
PAW double counting = 82513.00480245 -82116.42754321
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.49907615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21386845 eV
energy without entropy = -847.22546429 energy(sigma->0) = -847.21773373
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3106 2 -90.2988 3 -90.2484 4 -89.9464 5 -90.0651
6 -90.2163 7 -90.4252 8 -90.1752 9 -90.2378 10 -90.2126
11 -89.9172 12 -90.4435 13 -90.2030 14 -90.3755 15 -90.4596
16 -90.2800 17 -91.2008 18 -89.9629 19 -90.4025 20 -90.1879
21 -90.4783 22 -90.2422 23 -90.1685 24 -90.6680 25 -89.9402
26 -90.5893 27 -90.1811 28 -91.1966 29 -90.7893 30 -90.7216
31 -90.5245 32 -75.4312 33 -76.3229 34 -76.1486 35 -76.0026
36 -76.4466 37 -76.1238 38 -76.1394 39 -75.9478 40 -76.0559
41 -76.2405 42 -76.0636 43 -75.6994 44 -76.1964 45 -76.3170
46 -76.1970 47 -76.7639 48 -75.4607 49 -75.9668 50 -76.0983
51 -76.1874 52 -76.4106 53 -76.2011 54 -76.1564 55 -76.2224
56 -76.0426 57 -76.3590 58 -76.0425 59 -76.3601 60 -76.1153
61 -76.0672 62 -76.5163 63 -75.4633 64 -76.5204 65 -76.1307
66 -76.9491 67 -76.5023 68 -76.4335 69 -76.1132 70 -76.6101
71 -76.0660 72 -76.3760 73 -76.0512 74 -76.5539 75 -76.2742
76 -76.8079 77 -76.2910 78 -76.4084 79 -75.4904 80 -76.1123
81 -76.0839 82 -76.5174 83 -76.4829 84 -76.2465 85 -76.1569
86 -76.9600 87 -76.0407 88 -76.5358 89 -76.0327 90 -76.4941
91 -76.1771 92 -76.3015 93 -76.1872 94 -76.3394 95 -76.6306
96 -76.6111 97 -76.3065 98 -76.4007 99 -76.0600 100 -76.4604
101 -74.6891 102 -38.9189 103 -40.6554 104 -38.9543 105 -40.6031
106 -38.9367 107 -40.7079 108 -38.9656 109 -40.6850 110 -40.4983
111 -40.3235 112 -40.5723 113 -40.2887 114 -40.1745 115 -40.6982
116 -38.5720 117 -38.5581
E-fermi : -1.1915 XC(G=0): -6.1508 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.4963 2.00000
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280 -1.3598 1.99991
281 2.5448 -0.00000
282 3.1399 -0.00000
283 3.6250 -0.00000
284 4.0154 -0.00000
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286 4.4696 0.00000
287 4.4999 0.00000
288 4.5630 0.00000
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290 4.8062 0.00000
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297 5.3623 0.00000
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299 5.4470 0.00000
300 5.4821 0.00000
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302 5.6337 0.00000
303 5.7063 0.00000
304 5.7106 0.00000
305 5.8486 0.00000
306 5.9083 0.00000
307 5.9879 0.00000
308 6.0298 0.00000
309 6.0840 0.00000
310 6.1145 0.00000
311 6.1893 0.00000
312 6.2231 0.00000
313 6.2499 0.00000
314 6.2617 0.00000
315 6.3376 0.00000
316 6.3488 0.00000
317 6.3621 0.00000
318 6.4104 0.00000
319 6.4501 0.00000
320 6.5120 0.00000
321 6.5465 0.00000
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323 6.5772 0.00000
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335 6.8800 0.00000
336 6.9256 0.00000
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339 7.0346 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.018 0.073 -0.082 -0.008 -0.032
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0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57558.02453 57495.38849-69163.76610 -100.94029 440.79992 -167.08017
Hartree 67493.28034 67196.85144-56874.47435 -7.02911 465.38567 -109.16953
E(xc) -2610.84492 -2609.35267 -2610.95056 0.53796 -0.15284 -0.35580
Local ************************118135.19340 109.91165 -925.00775 246.49268
n-local -799.96238 -795.21651 -780.56735 -10.93438 -4.06810 -0.10512
augment 335.29749 332.13754 329.60398 1.13078 1.55956 1.89996
Kinetic 10530.53369 10478.87185 10438.99838 15.16502 23.51664 27.01518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0546823 -24.8479622 -42.3654165 7.8416260 2.0330844 -1.3027912
in kB -13.0037339 -17.8965370 -30.5133369 5.6478655 1.4643120 -0.9383245
external PRESSURE = -20.4712026 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.111E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.453E+00 -.750E+00 -.348E-01 -.214E-04 -.113E-03 -.259E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.767E-01 -.258E+00 -.307E+00 -.187E-04 -.544E-04 0.166E-03
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0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.916E-04 -.403E-04 0.184E-03
0.182E+02 0.140E-01 -.778E+02 -.154E+02 0.139E+01 0.783E+02 -.284E+01 -.862E+00 -.108E+01 -.928E-04 -.667E-04 -.487E-03
0.815E+01 0.283E+00 0.375E+03 -.797E+01 -.991E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.720E-04 -.332E-04 0.386E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.188E-04 0.666E-04 -.213E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.198E-04 -.327E-05 -.125E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.544E-05 -.637E-04 -.165E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.108E-04 0.888E-05 0.198E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.912E-05 0.728E-04 -.108E-03
-.351E+02 0.370E+02 -.270E+02 0.410E+02 -.398E+02 0.227E+02 -.586E+01 0.277E+01 0.431E+01 -.273E-04 -.391E-04 0.261E-04
0.456E+02 0.544E+02 -.972E+02 -.514E+02 -.590E+02 0.939E+02 0.582E+01 0.463E+01 0.329E+01 -.109E-04 -.113E-03 0.703E-04
0.466E+02 -.766E+02 -.146E+03 -.515E+02 0.833E+02 0.146E+03 0.492E+01 -.668E+01 0.444E+00 -.988E-04 -.834E-05 0.139E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.257E+01 0.773E+01 -.581E+00 0.527E-04 -.576E-04 0.275E-03
0.324E+02 -.831E+00 -.203E+03 -.363E+02 -.188E+01 0.210E+03 0.396E+01 0.271E+01 -.675E+01 0.338E-05 0.548E-04 0.370E-03
-.877E+02 0.101E+02 -.165E+03 0.956E+02 -.110E+02 0.167E+03 -.791E+01 0.978E+00 -.233E+01 -.350E-04 0.749E-04 0.131E-03
-.550E+02 0.236E+02 -.122E+03 0.621E+02 -.274E+02 0.123E+03 -.713E+01 0.392E+01 -.492E+00 -.175E-03 0.906E-04 0.124E-03
0.340E+02 -.241E+02 -.562E+02 -.355E+02 0.243E+02 0.493E+02 0.164E+01 -.190E+00 0.761E+01 -.624E-04 0.663E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.190E+02 0.102E+03 0.632E-12 0.274E-12 0.176E-11 0.138E+03 0.190E+02 -.102E+03 -.654E-03 0.105E-02 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017282 0.085973 0.063583
3.65212 1.18156 7.18930 -0.084967 -0.053431 -0.085461
2.94354 0.85209 14.25281 -0.025120 0.008220 -0.034384
0.98910 3.84707 3.50002 -0.006873 -0.017563 -0.037177
0.92085 3.69558 10.83033 -0.012524 0.537780 -0.546191
3.43530 3.58730 5.34971 -0.010870 0.012851 -0.087958
3.37421 3.35280 12.55860 -0.002377 0.040075 0.053211
1.26609 6.12413 8.94221 -0.111651 -0.227295 0.231911
3.70954 6.05660 7.17783 -0.032110 0.002584 0.033571
3.23472 5.73389 14.49240 -0.040575 0.013965 -0.128279
1.11662 8.70475 3.42756 0.001026 -0.009479 -0.045127
0.87078 8.50959 10.85368 0.422311 -0.236452 -0.015907
3.51474 8.46827 5.34655 -0.020371 -0.031787 -0.097084
3.38992 8.16286 12.63611 -0.004503 -0.067277 0.048099
6.09869 1.66134 9.05363 0.034931 -0.040597 -0.233085
8.48284 0.93746 7.21389 0.067163 -0.037077 -0.119916
7.93899 1.18190 14.44816 0.028578 -0.005633 -0.026802
5.82459 3.56938 3.47336 0.043838 -0.007512 -0.017911
5.85726 4.11193 10.79327 -0.255572 0.860806 -0.190050
8.26296 3.36034 5.36980 0.008945 0.068062 -0.092397
8.18761 3.43828 12.55415 0.001168 -0.001885 -0.012230
6.17059 6.58832 9.01652 -0.060035 -0.082282 0.102094
8.54518 5.86533 7.14066 0.072972 0.015135 0.011067
7.97077 6.37976 15.21876 0.013374 -0.023660 -0.057185
5.89578 8.44666 3.45139 0.049367 -0.009063 -0.001316
5.76001 8.98597 10.84576 0.401560 -0.649778 0.560652
8.36136 8.25931 5.29831 0.010792 0.003520 -0.111605
8.21703 8.33525 12.75433 -0.002822 0.003839 -0.035572
9.40682 3.75897 15.25750 0.044774 -0.025672 0.005335
5.29579 2.10157 15.16673 -0.029406 0.014410 -0.033709
5.51322 5.01143 16.24027 0.092029 0.041625 -0.013056
0.70693 0.14143 2.41478 -0.017040 -0.015219 0.023105
0.80354 0.27316 10.26625 -0.104964 -0.017035 -0.014077
2.94701 2.33916 6.28181 0.005204 0.006551 0.038066
2.89985 1.80857 12.92329 -0.021758 -0.029610 0.003946
1.51405 2.61122 2.51433 0.000465 0.037805 0.012327
1.53129 2.68814 9.71572 -0.028933 -0.172193 -0.064574
4.08418 4.76374 6.26957 0.020925 -0.068083 -0.004870
3.51910 4.23866 13.93350 -0.019312 -0.023834 -0.056729
4.54227 3.00340 4.30632 0.031844 -0.020667 0.013098
4.37915 3.64663 11.25426 -0.475117 -0.666526 1.136023
2.17960 4.23687 4.54798 -0.037268 0.019752 0.022136
1.95188 3.96781 12.02007 -0.021918 0.002366 -0.032970
2.61443 0.67776 8.34077 0.025192 -0.005380 -0.011282
1.47742 0.66584 14.93776 -0.004637 -0.006231 -0.008103
0.14594 1.40314 7.86828 -0.034507 0.025732 -0.018341
8.74047 2.23484 15.43144 -0.000049 0.006308 0.004910
0.50429 5.06347 2.56386 -0.008832 -0.017856 0.024552
0.70026 5.12930 10.09721 -0.298154 0.176263 -0.492905
3.01379 7.22496 6.27768 -0.012805 0.050215 -0.006541
3.73920 6.70884 13.27226 -0.021797 0.050883 -0.028271
1.62502 7.42434 2.49227 0.003150 0.007168 0.025086
1.41301 7.57706 9.64875 -0.044049 0.133300 0.017940
4.11910 9.66193 6.27926 0.020804 -0.022680 0.027512
3.68193 9.21027 13.84497 -0.002026 0.017958 -0.001872
4.65353 7.88023 4.34164 0.014729 0.004433 0.033474
4.29534 8.47306 11.32413 0.153314 -0.073651 0.010775
2.28489 9.10392 4.49575 -0.011401 0.025715 0.036317
1.83993 8.38092 12.16615 -0.006271 -0.026369 -0.011504
2.70938 5.61923 8.39061 0.069260 0.018760 -0.070303
0.28934 6.25201 7.65414 -0.017195 0.064393 -0.081702
8.93865 5.20160 15.92875 -0.034629 0.035839 0.005485
5.44646 9.61874 2.44216 0.012232 -0.011048 0.015296
5.61774 0.77526 10.33697 0.065958 -0.056867 0.257581
7.97477 1.89250 6.00260 -0.025762 0.022986 0.043115
7.66088 1.95906 13.02954 0.002866 0.005060 0.013567
6.34807 2.30089 2.53032 -0.009589 0.026564 0.007936
6.42912 3.15709 9.60395 0.085478 -0.053474 0.203639
8.57548 4.32833 6.63677 -0.010984 -0.087394 -0.031075
9.02652 4.16120 13.72165 0.024529 0.004488 0.008174
9.51132 3.20221 4.34874 0.051673 -0.032606 0.005361
9.23204 3.17467 11.40587 1.100927 -0.329906 -1.736450
6.98899 3.94268 4.55149 -0.044101 0.012810 0.016204
6.89370 4.23926 12.04711 -0.003499 0.006346 -0.001072
7.40348 0.94330 8.42361 -0.098374 0.025711 0.086931
6.50688 0.95775 15.23064 -0.020574 -0.010726 -0.004912
4.96210 1.80524 7.91040 0.077977 0.018219 0.096669
3.83135 1.48165 15.49111 0.055324 0.042476 0.002344
5.40975 4.75821 2.47045 -0.008072 -0.002693 -0.006905
5.73783 5.63544 10.25661 -0.196629 0.060411 -0.330723
8.05979 6.77225 5.88408 -0.032663 0.040342 0.009049
8.22988 6.99180 13.69793 0.012161 -0.036076 0.066014
6.38818 7.16377 2.51243 0.008879 0.018253 0.015160
6.32809 8.08806 9.62085 -0.015607 0.128771 -0.045492
8.67768 9.19784 6.59030 0.012387 -0.020541 0.023621
8.64964 9.53126 13.90593 0.011907 0.016028 0.002857
9.60864 8.12604 4.27782 0.059887 -0.026608 0.024713
9.13650 8.06737 11.37972 -0.654034 0.477176 1.598321
7.09137 8.85605 4.48321 -0.050506 0.036961 0.004275
6.76800 8.82145 12.15870 0.016355 -0.002813 0.010945
7.57319 6.05444 8.42243 -0.025239 -0.005334 0.000194
6.51732 5.64898 15.11822 -0.024222 -0.025805 -0.016938
5.07830 6.63346 7.82361 0.012390 0.022645 -0.041728
4.07374 5.71896 15.91930 0.027521 0.000317 0.056669
5.57226 3.37302 16.13148 0.016582 -0.015668 -0.045450
5.24987 2.53616 13.56926 0.014888 -0.058670 0.001640
8.05799 7.55725 16.35125 -0.008450 -0.014195 0.003823
1.18367 3.57480 15.79576 -0.006369 -0.014549 -0.009320
1.72825 6.26977 14.81558 -0.017675 0.004857 0.029857
5.93686 5.38377 17.78246 -0.105696 0.067944 -0.105766
3.54422 6.75965 18.72950 -0.140809 0.026695 -0.588237
1.01464 1.08523 2.51103 0.002821 -0.016192 -0.013794
1.95568 2.89529 1.69761 0.007105 -0.015274 -0.005665
0.94436 5.95778 2.56480 0.010528 0.012295 -0.012295
2.05618 7.67303 1.65822 -0.000176 -0.016243 0.000583
5.78160 0.81113 2.52924 0.002030 -0.015236 -0.027972
6.72430 2.56641 1.67514 0.000042 -0.011935 0.003513
5.78424 5.68039 2.53562 0.012777 0.019860 -0.011174
6.77779 7.41649 1.65929 0.003732 -0.018488 0.004297
6.00213 2.17635 13.04586 -0.013771 0.000739 -0.013118
0.79138 0.11015 14.51816 -0.001248 0.000971 0.001075
7.47267 8.32808 16.26825 -0.001642 -0.010685 -0.003039
1.47070 2.64042 15.85144 -0.000133 0.012940 -0.000871
1.28304 5.93483 15.61442 0.067172 -0.001068 0.043292
6.86907 5.25633 18.02711 -0.052158 0.032649 0.045747
4.39945 6.28543 18.76357 -0.052300 0.069470 0.015478
3.35778 6.77209 17.75761 0.111596 -0.004397 0.716221
-----------------------------------------------------------------------------------
total drift: 0.102735 0.026624 0.010787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2138684490 eV
energy without entropy= -847.2254642926 energy(sigma->0) = -847.21773373
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.492 2.085
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.959 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.624 0.968 0.489 2.082
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.005 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.217
95 1.233 2.989 0.005 4.227
96 1.244 2.985 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.243 2.962 0.011 4.215
100 1.240 2.963 0.010 4.213
101 1.251 2.924 0.015 4.189
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 108.13 239.30 16.12 363.54
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1032.892
User time (sec): 845.482
System time (sec): 187.410
Elapsed time (sec): 1035.090
Maximum memory used (kb): 945512.
Average memory used (kb): N/A
Minor page faults: 308965
Major page faults: 0
Voluntary context switches: 22570