./iterations/neb0_image01_iter48_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 11:56:37
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 1.65
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 1.62 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 1.63 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 1.62 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 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.64 10 1.65
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 0.552 0.759- 115 0.97 31 1.64
101 0.363 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 0.452 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
0.302086470 0.087439570 0.608377710
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346272740 0.344092810 0.536067250
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331992270 0.588408530 0.618607530
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347873150 0.837698100 0.539369450
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814719230 0.121285920 0.616714730
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840237620 0.352833900 0.535868540
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817972950 0.654726810 0.649607080
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843254940 0.855393000 0.544410840
0.965357610 0.385757030 0.651260750
0.543460700 0.215705300 0.647396400
0.565958420 0.514257850 0.693279070
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297615730 0.185602940 0.551629540
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361144970 0.434971470 0.594753040
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200307360 0.407184610 0.513072520
0.268303470 0.069554680 0.356021960
0.151628340 0.068322000 0.637619490
0.014977020 0.143995640 0.335854020
0.896989090 0.229340540 0.658679990
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383671360 0.688481290 0.566518500
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377857050 0.945193090 0.590968860
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188810550 0.860154450 0.519314030
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917288960 0.533804560 0.679912140
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786181670 0.201028820 0.556159240
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926315000 0.427037010 0.585707490
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707460280 0.435043520 0.514225700
0.759774050 0.096805540 0.359557990
0.667755440 0.098316510 0.650122780
0.509230030 0.185260820 0.337651730
0.393188990 0.152034370 0.661240630
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844538910 0.717525130 0.584689080
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887642680 0.978124520 0.593571050
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694552050 0.905289210 0.518988400
0.777189760 0.621330640 0.359507640
0.668792720 0.579762580 0.645354560
0.521155360 0.680751250 0.333947090
0.417976270 0.586948310 0.679521040
0.571770080 0.346184720 0.688573270
0.538769660 0.260320420 0.579215210
0.826949340 0.775576520 0.697947820
0.121461770 0.366870180 0.674240210
0.177386030 0.643357790 0.632381740
0.609273830 0.552401150 0.759046310
0.363427120 0.693851010 0.799375710
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
0.615948190 0.223356190 0.556870100
0.081233990 0.011302530 0.619702970
0.766864200 0.854672640 0.694402640
0.150923070 0.270978750 0.676614190
0.131577610 0.609081220 0.666454780
0.704954870 0.539382070 0.769459200
0.451644940 0.644903500 0.800912250
0.344549690 0.695021600 0.758022800
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
0.30208647 0.08743957 0.60837771
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34627274 0.34409281 0.53606725
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33199227 0.58840853 0.61860753
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34787315 0.83769810 0.53936945
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471923 0.12128592 0.61671473
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84023762 0.35283390 0.53586854
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81797295 0.65472681 0.64960708
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84325494 0.85539300 0.54441084
0.96535761 0.38575703 0.65126075
0.54346070 0.21570530 0.64739640
0.56595842 0.51425785 0.69327907
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29761573 0.18560294 0.55162954
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36114497 0.43497147 0.59475304
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030736 0.40718461 0.51307252
0.26830347 0.06955468 0.35602196
0.15162834 0.06832200 0.63761949
0.01497702 0.14399564 0.33585402
0.89698909 0.22934054 0.65867999
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38367136 0.68848129 0.56651850
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37785705 0.94519309 0.59096886
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18881055 0.86015445 0.51931403
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91728896 0.53380456 0.67991214
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78618167 0.20102882 0.55615924
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92631500 0.42703701 0.58570749
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70746028 0.43504352 0.51422570
0.75977405 0.09680554 0.35955799
0.66775544 0.09831651 0.65012278
0.50923003 0.18526082 0.33765173
0.39318899 0.15203437 0.66124063
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84453891 0.71752513 0.58468908
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88764268 0.97812452 0.59357105
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69455205 0.90528921 0.51898840
0.77718976 0.62133064 0.35950764
0.66879272 0.57976258 0.64535456
0.52115536 0.68075125 0.33394709
0.41797627 0.58694831 0.67952104
0.57177008 0.34618472 0.68857327
0.53876966 0.26032042 0.57921521
0.82694934 0.77557652 0.69794782
0.12146177 0.36687018 0.67424021
0.17738603 0.64335779 0.63238174
0.60927383 0.55240115 0.75904631
0.36342712 0.69385101 0.79937571
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
0.61594819 0.22335619 0.55687010
0.08123399 0.01130253 0.61970297
0.76686420 0.85467264 0.69440264
0.15092307 0.27097875 0.67661419
0.13157761 0.60908122 0.66645478
0.70495487 0.53938207 0.76945920
0.45164494 0.64490350 0.80091225
0.34454969 0.69502160 0.75802280
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94362723 0.85203915 14.25287831
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37419239 3.35295045 12.55881199
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23503892 5.73364101 14.49253926
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38978729 8.16279835 12.63617488
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93888489 1.18184882 14.44819535
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18754425 3.43812643 12.55415668
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97059018 6.37986755 15.21878680
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21694598 8.33522312 12.75428295
9.40675347 3.75893994 15.25752845
5.29565497 2.10190147 15.16699569
5.51487995 5.01109305 16.24192020
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90006291 1.80857444 12.92340034
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51911215 4.23850119 13.93368390
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95185901 3.96773714 12.02009882
2.61443487 0.67776306 8.34076855
1.47751507 0.66575143 14.93794537
0.14594088 1.40313959 7.86828051
8.74054873 2.23476761 15.43134403
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73861651 6.70878200 13.27221413
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68196001 9.21026393 13.84502934
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83983042 8.38162021 12.16632291
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93835716 5.20156245 15.92876404
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66080577 1.95888915 13.02952070
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02630978 4.16118528 13.72176765
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89371936 4.23920327 12.04711515
7.40348147 0.94330416 8.42360953
6.50682269 0.95802753 15.23086845
4.96210037 1.80524071 7.91039668
3.83135934 1.48147155 15.49133388
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22945739 6.99179447 13.69790867
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64947432 9.53115832 13.90599262
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76793743 8.82142775 12.15869416
7.57318572 6.05444458 8.42242995
6.51693028 5.64939210 15.11916012
5.07830460 6.63345802 7.82360556
4.07289453 5.71941216 15.91960148
5.57151063 3.37333469 16.13167423
5.24994397 2.53664548 13.56966859
8.05805899 7.55746580 16.35129818
1.18356235 3.57490043 15.79588388
1.72850624 6.26908418 14.81523704
5.93695917 5.38277357 17.78269406
3.54135015 6.76110627 18.72751833
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
6.00199627 2.17645419 13.04617450
0.79156999 0.11013547 14.51820288
7.47257016 8.32820370 16.26824284
1.47064269 2.64050365 15.85150073
1.28213434 5.93508231 15.61348932
6.86930584 5.25591149 18.02664391
4.40097282 6.28414607 18.76351590
3.35740244 6.77251288 17.75871559
--------------------------------------------------------------------------------------------------------
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 1351 (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) : 0.4231232E+04 (-0.2386289E+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 = 45887.48989742
-Hartree energ DENC = -75993.93331354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77162627
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00769929
eigenvalues EBANDS = -1935.14827736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.23214992 eV
energy without entropy = 4231.23984921 energy(sigma->0) = 4231.23471635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661895E+04 (-0.4558858E+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 = 45887.48989742
-Hartree energ DENC = -75993.93331354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77162627
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02010991
eigenvalues EBANDS = -6597.07061940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.66238292 eV
energy without entropy = -430.68249283 energy(sigma->0) = -430.66908622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127725E+03 (-0.5105587E+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 = 45887.48989742
-Hartree energ DENC = -75993.93331354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77162627
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170795
eigenvalues EBANDS = -7109.83471277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.43487826 eV
energy without entropy = -943.44658621 energy(sigma->0) = -943.43878091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221478E+02 (-0.1216923E+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 = 45887.48989742
-Hartree energ DENC = -75993.93331354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77162627
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168505
eigenvalues EBANDS = -7122.04946802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64965640 eV
energy without entropy = -955.66134145 energy(sigma->0) = -955.65355142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4013572E+00 (-0.4008059E+00)
number of electron 559.9999930 magnetization
augmentation part 51.8804837 magnetization
Broyden mixing:
rms(total) = 0.81231E+01 rms(broyden)= 0.81174E+01
rms(prec ) = 0.84347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -75993.93331354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77162627
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168125
eigenvalues EBANDS = -7122.45082136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.05101355 eV
energy without entropy = -956.06269480 energy(sigma->0) = -956.05490730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080181E+03 (-0.4709345E+02)
number of electron 559.9999945 magnetization
augmentation part 42.2357424 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 = 45887.48989742
-Hartree energ DENC = -77298.60692546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73018258
PAW double counting = 45908.78871088 -45512.14495001
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.01858919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03290698 eV
energy without entropy = -848.04450279 energy(sigma->0) = -848.03677225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4613021E+00 (-0.1437637E+01)
number of electron 559.9999946 magnetization
augmentation part 41.5584489 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+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 = 45887.48989742
-Hartree energ DENC = -77506.46657285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.86616090
PAW double counting = 65557.18809679 -65160.20532587
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.17262806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57160484 eV
energy without entropy = -847.58320068 energy(sigma->0) = -847.57547012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3366811E+00 (-0.9576982E-01)
number of electron 559.9999946 magnetization
augmentation part 41.7717859 magnetization
Broyden mixing:
rms(total) = 0.59273E+00 rms(broyden)= 0.59271E+00
rms(prec ) = 0.61000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0861 1.0861 2.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77603.56266878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.84547213
PAW double counting = 75607.25339410 -75210.32360926
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.66617616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23492372 eV
energy without entropy = -847.24651956 energy(sigma->0) = -847.23878900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4520868E-01 (-0.4122031E-01)
number of electron 559.9999946 magnetization
augmentation part 41.6971326 magnetization
Broyden mixing:
rms(total) = 0.85736E-01 rms(broyden)= 0.85691E-01
rms(prec ) = 0.96277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5224 1.0364 1.0364 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77727.51154472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74981706
PAW double counting = 83443.14812881 -83046.79140780
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.00337265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18971504 eV
energy without entropy = -847.20131088 energy(sigma->0) = -847.19358032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6620901E-02 (-0.7028844E-02)
number of electron 559.9999946 magnetization
augmentation part 41.6544167 magnetization
Broyden mixing:
rms(total) = 0.59266E-01 rms(broyden)= 0.59237E-01
rms(prec ) = 0.67483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.5552 1.6570 1.0252 1.0252 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77750.59805702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30525936
PAW double counting = 83016.31674312 -82619.92400374
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.51494193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19633594 eV
energy without entropy = -847.20793178 energy(sigma->0) = -847.20020122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1165432E-03 (-0.6453134E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6675153 magnetization
Broyden mixing:
rms(total) = 0.33304E-01 rms(broyden)= 0.33301E-01
rms(prec ) = 0.42168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.5020 2.2643 1.0276 1.0276 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77761.39380816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41090937
PAW double counting = 82801.04952029 -82404.57482003
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.90668513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19621940 eV
energy without entropy = -847.20781524 energy(sigma->0) = -847.20008468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1488080E-02 (-0.7024071E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6682217 magnetization
Broyden mixing:
rms(total) = 0.11650E-01 rms(broyden)= 0.11638E-01
rms(prec ) = 0.20707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.9673 2.5201 1.1494 1.1494 0.9050 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77778.45437106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55141264
PAW double counting = 82476.22955039 -82079.68678961
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.05617410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19770748 eV
energy without entropy = -847.20930332 energy(sigma->0) = -847.20157276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3429037E-02 (-0.4412938E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6732084 magnetization
Broyden mixing:
rms(total) = 0.13430E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.17507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1380 2.5402 1.1451 1.1451 1.1498 1.1498 0.8837 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77791.04539185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62322460
PAW double counting = 82380.95817285 -81984.36793734
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.58786903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20113652 eV
energy without entropy = -847.21273236 energy(sigma->0) = -847.20500180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3944799E-02 (-0.2770550E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6724527 magnetization
Broyden mixing:
rms(total) = 0.93909E-02 rms(broyden)= 0.93827E-02
rms(prec ) = 0.12246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
3.4986 2.4372 2.2454 1.1500 1.1500 0.8933 1.0307 1.0230 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77798.16050248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64884259
PAW double counting = 82429.87374099 -82033.28409008
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.50173660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20508132 eV
energy without entropy = -847.21667716 energy(sigma->0) = -847.20894660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4957023E-02 (-0.1287867E-03)
number of electron 559.9999946 magnetization
augmentation part 41.6703081 magnetization
Broyden mixing:
rms(total) = 0.38103E-02 rms(broyden)= 0.38041E-02
rms(prec ) = 0.54835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
4.8651 2.7774 2.4845 1.0810 1.0810 1.0872 1.0872 0.9307 0.9307 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77806.86464297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68345419
PAW double counting = 82531.49634348 -82134.91533601
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.82852129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21003834 eV
energy without entropy = -847.22163418 energy(sigma->0) = -847.21390362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2120358E-02 (-0.3876141E-04)
number of electron 559.9999946 magnetization
augmentation part 41.6691409 magnetization
Broyden mixing:
rms(total) = 0.37376E-02 rms(broyden)= 0.37363E-02
rms(prec ) = 0.43846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
5.3438 2.8295 2.4698 1.0258 1.0258 1.2148 1.0245 1.0245 1.1154 0.9483
0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77810.80724049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68723313
PAW double counting = 82544.22526436 -82147.64783726
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.88824269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21215870 eV
energy without entropy = -847.22375454 energy(sigma->0) = -847.21602398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1018483E-02 (-0.2163150E-04)
number of electron 559.9999946 magnetization
augmentation part 41.6693851 magnetization
Broyden mixing:
rms(total) = 0.26142E-02 rms(broyden)= 0.26125E-02
rms(prec ) = 0.30748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
5.6482 2.8285 2.4596 1.3314 1.3314 1.2362 1.0562 1.0562 0.8731 0.8731
0.9898 0.9898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77811.82886931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68202831
PAW double counting = 82528.82707604 -82132.25010022
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.86197626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21317718 eV
energy without entropy = -847.22477302 energy(sigma->0) = -847.21704246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7063616E-03 (-0.2815228E-05)
number of electron 559.9999946 magnetization
augmentation part 41.6696248 magnetization
Broyden mixing:
rms(total) = 0.13738E-02 rms(broyden)= 0.13735E-02
rms(prec ) = 0.17480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
6.8999 3.2523 2.5245 2.4987 0.9640 0.9640 1.1701 1.1701 1.0500 1.0500
0.8627 0.9707 0.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77812.49719173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67926888
PAW double counting = 82518.50948204 -82121.93336858
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.19073841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21388354 eV
energy without entropy = -847.22547938 energy(sigma->0) = -847.21774882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5787311E-03 (-0.4299768E-05)
number of electron 559.9999946 magnetization
augmentation part 41.6699271 magnetization
Broyden mixing:
rms(total) = 0.74488E-03 rms(broyden)= 0.74411E-03
rms(prec ) = 0.88527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8543
7.0948 3.3982 2.5908 2.4911 1.2394 1.2394 0.9822 0.9822 1.0249 1.0249
0.8649 0.8649 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77813.23305474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67659279
PAW double counting = 82510.69999077 -82114.12473178
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.45192357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21446227 eV
energy without entropy = -847.22605812 energy(sigma->0) = -847.21832755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.8703349E-04 (-0.3186176E-05)
number of electron 559.9999946 magnetization
augmentation part 41.6696836 magnetization
Broyden mixing:
rms(total) = 0.67716E-03 rms(broyden)= 0.67600E-03
rms(prec ) = 0.75637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
7.3080 3.5131 2.7859 2.4799 1.2514 1.2514 0.9780 0.9780 1.1210 1.1210
0.9331 0.9331 0.9259 0.8381 0.7082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77813.35617415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67915949
PAW double counting = 82512.60761910 -82116.03198922
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.33182879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21454931 eV
energy without entropy = -847.22614515 energy(sigma->0) = -847.21841459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3550872E-04 (-0.3129774E-06)
number of electron 559.9999946 magnetization
augmentation part 41.6698178 magnetization
Broyden mixing:
rms(total) = 0.57640E-03 rms(broyden)= 0.57636E-03
rms(prec ) = 0.62805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
7.3959 3.7224 2.7967 2.4445 1.5965 1.2370 1.2370 1.0502 1.0502 0.8634
0.9002 0.9002 0.9825 0.9825 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77813.40076213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67895554
PAW double counting = 82511.95176897 -82115.37513368
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.28807777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21458481 eV
energy without entropy = -847.22618066 energy(sigma->0) = -847.21845010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2219551E-04 (-0.2181417E-06)
number of electron 559.9999946 magnetization
augmentation part 41.6698605 magnetization
Broyden mixing:
rms(total) = 0.25800E-03 rms(broyden)= 0.25787E-03
rms(prec ) = 0.29612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
7.8032 4.6694 2.9183 2.4983 2.2082 1.2327 1.2327 0.9793 0.9793 0.9777
0.9777 1.0145 1.0145 1.0227 1.0227 0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77813.44680264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67949543
PAW double counting = 82514.24997357 -82117.67277623
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.24316140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21460701 eV
energy without entropy = -847.22620285 energy(sigma->0) = -847.21847229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9487274E-05 (-0.1607924E-06)
number of electron 559.9999946 magnetization
augmentation part 41.6698605 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.48989742
-Hartree energ DENC = -77813.51327442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68027681
PAW double counting = 82514.74189725 -82118.16444099
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.17773940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21461650 eV
energy without entropy = -847.22621234 energy(sigma->0) = -847.21848178
--------------------------------------------------------------------------------------------------------
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 -90.3095 2 -90.2982 3 -90.2463 4 -89.9465 5 -90.0641
6 -90.2161 7 -90.4229 8 -90.1746 9 -90.2373 10 -90.2036
11 -89.9172 12 -90.4424 13 -90.2028 14 -90.3732 15 -90.4587
16 -90.2794 17 -91.2005 18 -89.9630 19 -90.4013 20 -90.1876
21 -90.4779 22 -90.2414 23 -90.1680 24 -90.6703 25 -89.9403
26 -90.5880 27 -90.1809 28 -91.1964 29 -90.7892 30 -90.7220
31 -90.5267 32 -75.4314 33 -76.3215 34 -76.1481 35 -76.0005
36 -76.4468 37 -76.1227 38 -76.1390 39 -75.9446 40 -76.0559
41 -76.2385 42 -76.0635 43 -75.6979 44 -76.1955 45 -76.3152
46 -76.1962 47 -76.7639 48 -75.4609 49 -75.9660 50 -76.0980
51 -76.1837 52 -76.4109 53 -76.2007 54 -76.1560 55 -76.2197
56 -76.0425 57 -76.3567 58 -76.0424 59 -76.3582 60 -76.1147
61 -76.0667 62 -76.5179 63 -75.4636 64 -76.5192 65 -76.1303
66 -76.9487 67 -76.5026 68 -76.4325 69 -76.1128 70 -76.6098
71 -76.0659 72 -76.3753 73 -76.0511 74 -76.5532 75 -76.2735
76 -76.8075 77 -76.2902 78 -76.4067 79 -75.4907 80 -76.1113
81 -76.0836 82 -76.5186 83 -76.4832 84 -76.2455 85 -76.1564
86 -76.9593 87 -76.0406 88 -76.5353 89 -76.0327 90 -76.4934
91 -76.1764 92 -76.3062 93 -76.1865 94 -76.3243 95 -76.6348
96 -76.6104 97 -76.3079 98 -76.3991 99 -76.0530 100 -76.4778
101 -74.6870 102 -38.9191 103 -40.6557 104 -38.9545 105 -40.6034
106 -38.9369 107 -40.7083 108 -38.9659 109 -40.6854 110 -40.4974
111 -40.3225 112 -40.5732 113 -40.2869 114 -40.1721 115 -40.7148
116 -38.5125 117 -38.5928
E-fermi : -1.1889 XC(G=0): -6.1509 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1308 2.00000
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260 -3.0805 2.00000
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263 -3.0283 2.00000
264 -3.0068 2.00000
265 -2.9966 2.00000
266 -2.9815 2.00000
267 -2.9654 2.00000
268 -2.9454 2.00000
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270 -2.8398 2.00000
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272 -2.7458 2.00000
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275 -2.6532 2.00000
276 -2.5549 2.00000
277 -2.4964 2.00000
278 -2.4515 2.00000
279 -2.4186 2.00000
280 -1.3573 1.99991
281 2.5447 -0.00000
282 3.1397 -0.00000
283 3.6245 -0.00000
284 4.0149 -0.00000
285 4.3715 0.00000
286 4.4691 0.00000
287 4.4993 0.00000
288 4.5627 0.00000
289 4.6111 0.00000
290 4.8071 0.00000
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292 5.0974 0.00000
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294 5.1936 0.00000
295 5.2403 0.00000
296 5.2900 0.00000
297 5.3630 0.00000
298 5.3774 0.00000
299 5.4481 0.00000
300 5.4824 0.00000
301 5.5900 0.00000
302 5.6343 0.00000
303 5.7066 0.00000
304 5.7111 0.00000
305 5.8487 0.00000
306 5.9080 0.00000
307 5.9884 0.00000
308 6.0298 0.00000
309 6.0841 0.00000
310 6.1141 0.00000
311 6.1899 0.00000
312 6.2233 0.00000
313 6.2494 0.00000
314 6.2615 0.00000
315 6.3383 0.00000
316 6.3494 0.00000
317 6.3626 0.00000
318 6.4110 0.00000
319 6.4511 0.00000
320 6.5128 0.00000
321 6.5472 0.00000
322 6.5576 0.00000
323 6.5770 0.00000
324 6.5896 0.00000
325 6.6317 0.00000
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333 6.8521 0.00000
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335 6.8801 0.00000
336 6.9252 0.00000
337 6.9917 0.00000
338 6.9969 0.00000
339 7.0352 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 0.017 0.073 -0.082 -0.008 -0.032
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0.017 -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 57554.30786 57493.15473-69160.16128 -100.17116 440.98324 -167.00417
Hartree 67491.10729 67195.00683-56872.48183 -6.95826 465.35646 -108.94276
E(xc) -2610.84015 -2609.35116 -2610.95143 0.53623 -0.15297 -0.35714
Local ************************118129.86883 109.24680 -925.10547 246.15684
n-local -799.98621 -795.19030 -780.52544 -10.91750 -4.05721 -0.10878
augment 335.30551 332.13767 329.59319 1.12426 1.55715 1.90324
Kinetic 10530.57037 10478.86326 10438.93413 15.12923 23.48164 27.07900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2918508 -24.8772289 -42.1266444 7.9896013 2.0628444 -1.2737754
in kB -13.1745526 -17.9176161 -30.3413633 5.7544435 1.4857464 -0.9174261
external PRESSURE = -20.4778440 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 -.452E+00 -.750E+00 -.354E-01 -.225E-04 -.114E-03 -.263E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.767E-01 -.258E+00 -.307E+00 -.184E-04 -.540E-04 0.165E-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 0.946E-04 -.460E-04 0.187E-03
0.182E+02 0.574E-02 -.778E+02 -.154E+02 0.139E+01 0.783E+02 -.285E+01 -.861E+00 -.108E+01 -.952E-04 -.671E-04 -.493E-03
0.814E+01 0.282E+00 0.375E+03 -.797E+01 -.988E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.729E-04 -.327E-04 0.388E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.224E-04 0.177E-05 -.120E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.519E-05 -.649E-04 -.146E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.860E-05 0.129E-04 0.208E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.826E-05 0.722E-04 -.105E-03
-.351E+02 0.370E+02 -.270E+02 0.410E+02 -.398E+02 0.227E+02 -.586E+01 0.278E+01 0.431E+01 -.286E-04 -.383E-04 0.264E-04
0.456E+02 0.544E+02 -.971E+02 -.515E+02 -.590E+02 0.938E+02 0.582E+01 0.463E+01 0.329E+01 -.943E-05 -.112E-03 0.713E-04
0.466E+02 -.766E+02 -.146E+03 -.515E+02 0.833E+02 0.146E+03 0.492E+01 -.668E+01 0.444E+00 -.100E-03 -.774E-05 0.139E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.257E+01 0.772E+01 -.581E+00 0.534E-04 -.587E-04 0.277E-03
0.325E+02 -.892E+00 -.203E+03 -.364E+02 -.182E+01 0.210E+03 0.398E+01 0.270E+01 -.675E+01 0.326E-05 0.551E-04 0.372E-03
-.877E+02 0.100E+02 -.165E+03 0.956E+02 -.110E+02 0.167E+03 -.792E+01 0.974E+00 -.233E+01 -.360E-04 0.756E-04 0.132E-03
-.545E+02 0.233E+02 -.122E+03 0.612E+02 -.270E+02 0.123E+03 -.699E+01 0.385E+01 -.500E+00 -.175E-03 0.907E-04 0.125E-03
0.339E+02 -.240E+02 -.558E+02 -.355E+02 0.242E+02 0.486E+02 0.164E+01 -.184E+00 0.771E+01 -.631E-04 0.670E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.190E+02 0.102E+03 0.639E-13 -.139E-12 0.270E-11 0.138E+03 0.191E+02 -.102E+03 -.641E-03 0.105E-02 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017235 0.085782 0.064507
3.65212 1.18156 7.18930 -0.084949 -0.053438 -0.084729
2.94363 0.85204 14.25288 -0.025823 0.008627 -0.033505
0.98910 3.84707 3.50002 -0.006846 -0.017610 -0.036615
0.92085 3.69558 10.83033 -0.011429 0.537392 -0.545323
3.43530 3.58730 5.34971 -0.010852 0.012770 -0.087341
3.37419 3.35295 12.55881 -0.001294 0.037044 0.049023
1.26609 6.12413 8.94221 -0.111535 -0.227783 0.232180
3.70954 6.05660 7.17783 -0.031978 0.002586 0.034103
3.23504 5.73364 14.49254 -0.042872 0.017708 -0.119021
1.11662 8.70475 3.42756 0.001048 -0.009477 -0.044582
0.87078 8.50959 10.85368 0.423455 -0.234235 -0.014166
3.51474 8.46827 5.34655 -0.020330 -0.031751 -0.096480
3.38979 8.16280 12.63617 -0.003835 -0.064320 0.046036
6.09869 1.66134 9.05363 0.034755 -0.040598 -0.232414
8.48284 0.93746 7.21389 0.067320 -0.036984 -0.119262
7.93888 1.18185 14.44820 0.028890 -0.006198 -0.027312
5.82459 3.56938 3.47336 0.043849 -0.007574 -0.017261
5.85726 4.11193 10.79327 -0.256829 0.860282 -0.189558
8.26296 3.36034 5.36980 0.008990 0.067929 -0.091811
8.18754 3.43813 12.55416 0.003132 -0.001274 -0.012483
6.17059 6.58832 9.01652 -0.060151 -0.082094 0.102695
8.54518 5.86533 7.14066 0.072933 0.015141 0.011553
7.97059 6.37987 15.21879 0.018633 -0.020109 -0.056985
5.89578 8.44666 3.45139 0.049374 -0.009046 -0.000687
5.76001 8.98597 10.84576 0.399093 -0.650071 0.560619
8.36136 8.25931 5.29831 0.010840 0.003495 -0.111019
8.21695 8.33522 12.75428 -0.002548 0.005890 -0.036277
9.40675 3.75894 15.25753 0.047972 -0.026504 0.004711
5.29565 2.10190 15.16700 -0.032705 0.005207 -0.037309
5.51488 5.01109 16.24192 -0.021230 0.073114 -0.084199
0.70693 0.14143 2.41478 -0.017025 -0.015187 0.022953
0.80354 0.27316 10.26625 -0.105488 -0.016585 -0.015370
2.94701 2.33916 6.28181 0.005223 0.006709 0.037772
2.90006 1.80857 12.92340 -0.021651 -0.028944 0.004090
1.51405 2.61122 2.51433 0.000515 0.037733 0.012169
1.53129 2.68814 9.71572 -0.029099 -0.172161 -0.064864
4.08418 4.76374 6.26957 0.020931 -0.068218 -0.005102
3.51911 4.23850 13.93368 -0.017989 -0.027594 -0.059865
4.54227 3.00340 4.30632 0.032025 -0.020667 0.012822
4.37915 3.64663 11.25426 -0.475847 -0.666675 1.138252
2.17960 4.23687 4.54798 -0.037380 0.019757 0.021885
1.95186 3.96774 12.02010 -0.022906 0.002861 -0.033314
2.61443 0.67776 8.34077 0.025388 -0.005399 -0.011643
1.47752 0.66575 14.93795 -0.003217 -0.004634 -0.008161
0.14594 1.40314 7.86828 -0.034730 0.025730 -0.018750
8.74055 2.23477 15.43134 -0.000866 0.006365 0.006165
0.50429 5.06347 2.56386 -0.008819 -0.017811 0.024379
0.70026 5.12930 10.09721 -0.298110 0.176404 -0.492935
3.01379 7.22496 6.27768 -0.012804 0.050303 -0.006765
3.73862 6.70878 13.27221 -0.017341 0.050559 -0.032530
1.62502 7.42434 2.49227 0.003207 0.007073 0.024927
1.41301 7.57706 9.64875 -0.043795 0.133306 0.018919
4.11910 9.66193 6.27926 0.020828 -0.022882 0.027220
3.68196 9.21026 13.84503 -0.000837 0.015997 -0.003090
4.65353 7.88023 4.34164 0.014901 0.004405 0.033204
4.29534 8.47306 11.32413 0.151390 -0.074676 0.013122
2.28489 9.10392 4.49575 -0.011511 0.025693 0.036065
1.83983 8.38162 12.16632 -0.006759 -0.028473 -0.013730
2.70938 5.61923 8.39061 0.069277 0.018813 -0.070467
0.28934 6.25201 7.65414 -0.017193 0.064436 -0.081792
8.93836 5.20156 15.92876 -0.035916 0.037014 0.006396
5.44646 9.61874 2.44216 0.012257 -0.011014 0.015106
5.61774 0.77526 10.33697 0.066310 -0.056682 0.257297
7.97477 1.89250 6.00260 -0.025771 0.023120 0.042840
7.66081 1.95889 13.02952 0.003012 0.006222 0.013091
6.34807 2.30089 2.53032 -0.009544 0.026489 0.007753
6.42912 3.15709 9.60395 0.085732 -0.053537 0.203397
8.57548 4.32833 6.63677 -0.010963 -0.087493 -0.031282
9.02631 4.16119 13.72177 0.022989 0.004075 0.005755
9.51132 3.20221 4.34874 0.051828 -0.032580 0.005121
9.23204 3.17467 11.40587 1.099858 -0.329945 -1.734849
6.98899 3.94268 4.55149 -0.044227 0.012819 0.015933
6.89372 4.23920 12.04712 -0.003871 0.006669 -0.001076
7.40348 0.94330 8.42361 -0.098184 0.025641 0.086668
6.50682 0.95803 15.23087 -0.021098 -0.009454 -0.004475
4.96210 1.80524 7.91040 0.077892 0.018179 0.096377
3.83136 1.48147 15.49133 0.058239 0.045124 0.001978
5.40975 4.75821 2.47045 -0.008051 -0.002626 -0.007132
5.73783 5.63544 10.25661 -0.196218 0.060503 -0.330785
8.05979 6.77225 5.88408 -0.032645 0.040420 0.008840
8.22946 6.99179 13.69791 0.011876 -0.038799 0.068289
6.38818 7.16377 2.51243 0.008923 0.018138 0.014957
6.32809 8.08806 9.62085 -0.015262 0.128555 -0.045827
8.67768 9.19784 6.59030 0.012390 -0.020742 0.023347
8.64947 9.53116 13.90599 0.011572 0.015848 0.003236
9.60864 8.12604 4.27782 0.060041 -0.026609 0.024479
9.13650 8.06737 11.37972 -0.655025 0.476279 1.599165
7.09137 8.85605 4.48321 -0.050628 0.036941 0.004011
6.76794 8.82143 12.15869 0.017068 -0.002742 0.011178
7.57319 6.05444 8.42243 -0.025012 -0.005411 -0.000052
6.51693 5.64939 15.11916 -0.012553 -0.023234 -0.022622
5.07830 6.63346 7.82361 0.012281 0.022571 -0.041970
4.07289 5.71941 15.91960 0.099304 -0.029785 0.079976
5.57151 3.37333 16.13167 0.024554 -0.025806 -0.039732
5.24994 2.53665 13.56967 0.017416 -0.059765 -0.001091
8.05806 7.55747 16.35130 -0.009652 -0.015940 0.002490
1.18356 3.57490 15.79588 -0.007153 -0.016440 -0.009048
1.72851 6.26908 14.81524 -0.024446 0.013115 0.018493
5.93696 5.38277 17.78269 -0.091600 0.078790 -0.061442
3.54135 6.76111 18.72752 0.102645 -0.092950 -0.422609
1.01464 1.08523 2.51103 0.002845 -0.016233 -0.013713
1.95568 2.89529 1.69761 0.007126 -0.015297 -0.005557
0.94436 5.95778 2.56480 0.010548 0.012262 -0.012207
2.05618 7.67303 1.65822 -0.000161 -0.016242 0.000689
5.78160 0.81113 2.52924 0.002052 -0.015279 -0.027882
6.72430 2.56641 1.67514 0.000082 -0.011961 0.003644
5.78424 5.68039 2.53562 0.012801 0.019826 -0.011067
6.77779 7.41649 1.65929 0.003778 -0.018484 0.004437
6.00200 2.17645 13.04617 -0.014639 0.000910 -0.012447
0.79157 0.11014 14.51820 -0.002522 -0.000211 0.000449
7.47257 8.32820 16.26824 -0.000831 -0.011077 -0.003029
1.47064 2.64050 15.85150 -0.000344 0.013940 -0.000928
1.28213 5.93508 15.61349 0.066574 -0.005879 0.053080
6.86931 5.25591 18.02664 -0.045215 0.034472 0.054782
4.40097 6.28415 18.76352 -0.263986 0.186734 0.004484
3.35740 6.77251 17.75872 0.080893 -0.002577 0.560423
-----------------------------------------------------------------------------------
total drift: 0.099648 0.028999 0.007189
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2146164969 eV
energy without entropy= -847.2262123406 energy(sigma->0) = -847.21848178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.086
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 0.969 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 3.000 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 2.971 0.006 4.216
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 4.216
100 1.240 2.963 0.010 4.214
101 1.251 2.923 0.015 4.188
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 0.153 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 0.153 0.006 0.000 0.159
117 0.153 0.005 0.000 0.159
--------------------------------------------------
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): 1031.859
User time (sec): 846.195
System time (sec): 185.663
Elapsed time (sec): 1033.983
Maximum memory used (kb): 941632.
Average memory used (kb): N/A
Minor page faults: 310959
Major page faults: 0
Voluntary context switches: 22292