iterations/neb0_image01_iter34_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 06:53:20
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 0.088 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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 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 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.694- 92 1.63 100 1.64 95 1.64 94 1.65
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 0.382 0.688 0.566- 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 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.861 0.519- 12 1.63 14 1.63
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 0.099 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 0.844 0.717 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 0.887 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 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 0.646- 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 1.65 10 1.66
95 0.571 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
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 0.642 0.632- 114 0.97 10 1.63
100 0.610 0.550 0.760- 115 0.97 31 1.64
101 0.362 0.695 0.799- 117 0.98 116 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 0.082 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 0.130 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.450 0.645 0.801- 101 0.99
117 0.343 0.696 0.758- 101 0.98
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
0.302271950 0.087524490 0.608480570
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346137370 0.344239490 0.536055380
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332006450 0.588384340 0.618627520
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347450090 0.837913270 0.539338600
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814566150 0.121105770 0.616733160
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840124070 0.352546170 0.535868610
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817679470 0.654947890 0.649684930
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843049420 0.855136920 0.544393350
0.965241550 0.385779190 0.651305360
0.543268460 0.216250340 0.647629460
0.566374070 0.514407400 0.693883700
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297819780 0.185623820 0.551742490
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360819090 0.434845760 0.594753070
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200172940 0.407125080 0.513041520
0.268303470 0.069554680 0.356021960
0.151900580 0.068095720 0.637775980
0.014977020 0.143995640 0.335854020
0.897237590 0.229102370 0.658635940
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382002350 0.688223750 0.566108960
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377932040 0.945213880 0.591007130
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188405130 0.861327300 0.519382830
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916550740 0.533774570 0.679889860
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786034250 0.200748720 0.556167760
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926009240 0.426878210 0.585748730
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707396560 0.434959280 0.514251330
0.759774050 0.096805540 0.359557990
0.667559080 0.098900950 0.650284720
0.509230030 0.185260820 0.337651730
0.393336870 0.152035150 0.661359060
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843519250 0.717387380 0.584771500
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887403200 0.977846570 0.593613230
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694453550 0.905243830 0.519005090
0.777189760 0.621330640 0.359507640
0.668207950 0.580715680 0.646005490
0.521155360 0.680751250 0.333947090
0.417757070 0.587422230 0.679721050
0.570610550 0.346678010 0.688781340
0.538935280 0.261013510 0.579548050
0.826933180 0.775853420 0.697936740
0.121289040 0.367060950 0.674344060
0.176648190 0.642122500 0.631709110
0.610283580 0.550272740 0.759682950
0.361538110 0.695041320 0.799109330
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
0.615571470 0.223479670 0.557115470
0.081624540 0.011214040 0.619729280
0.766616440 0.854712930 0.694329540
0.150826930 0.271168980 0.676660220
0.130353240 0.609409170 0.665874880
0.706327850 0.538887110 0.769815280
0.450292900 0.645065640 0.800828130
0.342774550 0.696000220 0.758114060
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
0.30227195 0.08752449 0.60848057
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34613737 0.34423949 0.53605538
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33200645 0.58838434 0.61862752
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34745009 0.83791327 0.53933860
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81456615 0.12110577 0.61673316
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84012407 0.35254617 0.53586861
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81767947 0.65494789 0.64968493
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84304942 0.85513692 0.54439335
0.96524155 0.38577919 0.65130536
0.54326846 0.21625034 0.64762946
0.56637407 0.51440740 0.69388370
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29781978 0.18562382 0.55174249
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36081909 0.43484576 0.59475307
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20017294 0.40712508 0.51304152
0.26830347 0.06955468 0.35602196
0.15190058 0.06809572 0.63777598
0.01497702 0.14399564 0.33585402
0.89723759 0.22910237 0.65863594
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38200235 0.68822375 0.56610896
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37793204 0.94521388 0.59100713
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18840513 0.86132730 0.51938283
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91655074 0.53377457 0.67988986
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78603425 0.20074872 0.55616776
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92600924 0.42687821 0.58574873
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70739656 0.43495928 0.51425133
0.75977405 0.09680554 0.35955799
0.66755908 0.09890095 0.65028472
0.50923003 0.18526082 0.33765173
0.39333687 0.15203515 0.66135906
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84351925 0.71738738 0.58477150
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88740320 0.97784657 0.59361323
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69445355 0.90524383 0.51900509
0.77718976 0.62133064 0.35950764
0.66820795 0.58071568 0.64600549
0.52115536 0.68075125 0.33394709
0.41775707 0.58742223 0.67972105
0.57061055 0.34667801 0.68878134
0.53893528 0.26101351 0.57954805
0.82693318 0.77585342 0.69793674
0.12128904 0.36706095 0.67434406
0.17664819 0.64212250 0.63170911
0.61028358 0.55027274 0.75968295
0.36153811 0.69504132 0.79910933
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
0.61557147 0.22347967 0.55711547
0.08162454 0.01121404 0.61972928
0.76661644 0.85471293 0.69432954
0.15082693 0.27116898 0.67666022
0.13035324 0.60940917 0.66587488
0.70632785 0.53888711 0.76981528
0.45029290 0.64506564 0.80082813
0.34277455 0.69600022 0.75811406
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94543461 0.85286664 14.25528808
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37287330 3.35437975 12.55853390
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23517709 5.73340529 14.49300758
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38566486 8.16489504 12.63545213
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93739323 1.18009338 14.44862712
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18643778 3.43532270 12.55415832
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96773041 6.38202182 15.22061064
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21494332 8.33272779 12.75387320
9.40562254 3.75915588 15.25857356
5.29378172 2.10721251 15.17245575
5.51893018 5.01255032 16.25608528
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90205124 1.80877790 12.92604650
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51593668 4.23727624 13.93368460
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95054918 3.96715706 12.01937256
2.61443487 0.67776306 8.34076855
1.48016786 0.66354649 14.94161157
0.14594088 1.40313959 7.86828051
8.74297019 2.23244681 15.43031204
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72235314 6.70627245 13.26261956
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68269074 9.21046652 13.84592592
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83587988 8.39304884 12.16793474
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93116371 5.20127022 15.92824208
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65936926 1.95615977 13.02972031
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02333036 4.15963788 13.72273381
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89309845 4.23838241 12.04771560
7.40348147 0.94330416 8.42360953
6.50490929 0.96372251 15.23466233
4.96210037 1.80524071 7.91039668
3.83280033 1.48147915 15.49410842
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21952150 6.99045219 13.69983958
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64714075 9.52844989 13.90698080
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76697762 8.82098556 12.15908517
7.57318572 6.05444458 8.42242995
6.51123209 5.65867941 15.13440990
5.07830460 6.63345802 7.82360556
4.07075857 5.72403018 15.92428725
5.56021179 3.37814147 16.13654882
5.25155783 2.54339917 13.57746626
8.05790152 7.56016400 16.35103860
1.18187922 3.57675936 15.79831685
1.72131649 6.25704712 14.79947888
5.94679849 5.36203367 17.79760905
3.52294304 6.77270504 18.72127767
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
5.99832539 2.17765742 13.05192295
0.79537564 0.10927319 14.51881926
7.47015591 8.32859630 16.26653028
1.46970587 2.64235732 15.85257910
1.27020368 5.93827796 15.59990361
6.88268460 5.25108844 18.03498604
4.38779811 6.28572602 18.76154516
3.34010490 6.78204886 17.76085360
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1348
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) : 0.4231004E+04 (-0.2386299E+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 = 45844.55485492
-Hartree energ DENC = -75950.68961948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76454179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00976656
eigenvalues EBANDS = -1935.67622425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.00370283 eV
energy without entropy = 4231.01346939 energy(sigma->0) = 4231.00695835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661767E+04 (-0.4558657E+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 = 45844.55485492
-Hartree energ DENC = -75950.68961948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76454179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01635212
eigenvalues EBANDS = -6597.46895473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.76290897 eV
energy without entropy = -430.77926109 energy(sigma->0) = -430.76835967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127006E+03 (-0.5104947E+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 = 45844.55485492
-Hartree energ DENC = -75950.68961948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76454179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168982
eigenvalues EBANDS = -7110.16492573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46354227 eV
energy without entropy = -943.47523209 energy(sigma->0) = -943.46743888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221781E+02 (-0.1217296E+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 = 45844.55485492
-Hartree energ DENC = -75950.68961948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76454179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166939
eigenvalues EBANDS = -7122.38271520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68135217 eV
energy without entropy = -955.69302156 energy(sigma->0) = -955.68524196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3957449E+00 (-0.3952164E+00)
number of electron 559.9999828 magnetization
augmentation part 51.8846130 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -75950.68961948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76454179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166617
eigenvalues EBANDS = -7122.77845689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.07709708 eV
energy without entropy = -956.08876325 energy(sigma->0) = -956.08098580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080573E+03 (-0.4711100E+02)
number of electron 559.9999862 magnetization
augmentation part 42.2395456 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77255.93886572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73822393
PAW double counting = 45914.25887553 -45517.62364058
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5769.73801964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.01980475 eV
energy without entropy = -848.03140056 energy(sigma->0) = -848.02367002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4631253E+00 (-0.1438244E+01)
number of electron 559.9999864 magnetization
augmentation part 41.5615367 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77464.07200771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87985636
PAW double counting = 65569.80660666 -65172.83586956
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.61888694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55667944 eV
energy without entropy = -847.56827528 energy(sigma->0) = -847.56054472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3369958E+00 (-0.9600801E-01)
number of electron 559.9999863 magnetization
augmentation part 41.7749654 magnetization
Broyden mixing:
rms(total) = 0.59276E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.61004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0862 1.0862 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77561.32647628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85927363
PAW double counting = 75623.53312534 -75226.61605611
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.95317200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21968366 eV
energy without entropy = -847.23127950 energy(sigma->0) = -847.22354894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4533070E-01 (-0.4129585E-01)
number of electron 559.9999863 magnetization
augmentation part 41.7001711 magnetization
Broyden mixing:
rms(total) = 0.85758E-01 rms(broyden)= 0.85714E-01
rms(prec ) = 0.96305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.5224 1.0363 1.0363 1.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77685.49464997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76597488
PAW double counting = 83461.59031971 -83065.24717867
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.07244067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17435296 eV
energy without entropy = -847.18594880 energy(sigma->0) = -847.17821824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6575975E-02 (-0.7042055E-02)
number of electron 559.9999864 magnetization
augmentation part 41.6576890 magnetization
Broyden mixing:
rms(total) = 0.59318E-01 rms(broyden)= 0.59289E-01
rms(prec ) = 0.67544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.5548 1.6542 1.0251 1.0251 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77708.60497990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31969804
PAW double counting = 83034.80453737 -82638.42524637
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.55855984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18092894 eV
energy without entropy = -847.19252478 energy(sigma->0) = -847.18479422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1497152E-03 (-0.6475703E-03)
number of electron 559.9999864 magnetization
augmentation part 41.6707114 magnetization
Broyden mixing:
rms(total) = 0.33406E-01 rms(broyden)= 0.33403E-01
rms(prec ) = 0.42276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5023 2.2648 1.0283 1.0283 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77719.41414105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42546588
PAW double counting = 82820.15114453 -82423.69021099
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.93665935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18077922 eV
energy without entropy = -847.19237506 energy(sigma->0) = -847.18464450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1403413E-02 (-0.6992364E-03)
number of electron 559.9999863 magnetization
augmentation part 41.6713630 magnetization
Broyden mixing:
rms(total) = 0.11641E-01 rms(broyden)= 0.11629E-01
rms(prec ) = 0.20732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
2.9654 2.5200 1.1498 1.1498 0.9072 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77736.56121284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56708266
PAW double counting = 82494.85252360 -82098.32352644
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.00067137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18218264 eV
energy without entropy = -847.19377848 energy(sigma->0) = -847.18604792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3381165E-02 (-0.4454083E-03)
number of electron 559.9999863 magnetization
augmentation part 41.6763779 magnetization
Broyden mixing:
rms(total) = 0.13413E-01 rms(broyden)= 0.13407E-01
rms(prec ) = 0.17508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1365 2.5410 1.1459 1.1459 1.1494 1.1494 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77749.22239152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63878509
PAW double counting = 82399.57861354 -82003.00205050
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.46214217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18556380 eV
energy without entropy = -847.19715964 energy(sigma->0) = -847.18942908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3914167E-02 (-0.2794256E-03)
number of electron 559.9999864 magnetization
augmentation part 41.6755775 magnetization
Broyden mixing:
rms(total) = 0.93872E-02 rms(broyden)= 0.93789E-02
rms(prec ) = 0.12251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
3.4849 2.4338 2.2414 1.1548 1.1548 0.8977 1.0287 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77756.38061009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66463739
PAW double counting = 82447.85118598 -82051.27520049
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.33311252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18947797 eV
energy without entropy = -847.20107381 energy(sigma->0) = -847.19334325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4934815E-02 (-0.1290044E-03)
number of electron 559.9999864 magnetization
augmentation part 41.6735171 magnetization
Broyden mixing:
rms(total) = 0.38669E-02 rms(broyden)= 0.38607E-02
rms(prec ) = 0.55404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
4.8554 2.7742 2.4840 1.0826 1.0826 1.0871 1.0871 0.9286 0.9286 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77765.08468027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69905635
PAW double counting = 82549.66408243 -82153.09644936
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.66004370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19441278 eV
energy without entropy = -847.20600862 energy(sigma->0) = -847.19827806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2135819E-02 (-0.3883569E-04)
number of electron 559.9999864 magnetization
augmentation part 41.6723211 magnetization
Broyden mixing:
rms(total) = 0.37518E-02 rms(broyden)= 0.37506E-02
rms(prec ) = 0.44023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
5.3434 2.8294 2.4704 1.0279 1.0279 1.2164 1.0290 1.0290 1.1161 0.9452
0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77769.07691399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70321749
PAW double counting = 82562.10933607 -82165.54528188
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.67052806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19654860 eV
energy without entropy = -847.20814444 energy(sigma->0) = -847.20041388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1026309E-02 (-0.2255106E-04)
number of electron 559.9999864 magnetization
augmentation part 41.6725714 magnetization
Broyden mixing:
rms(total) = 0.26368E-02 rms(broyden)= 0.26349E-02
rms(prec ) = 0.30959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
5.6511 2.8316 2.4599 1.3301 1.3301 1.2341 1.0580 1.0580 0.8690 0.8690
0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77770.11736850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69800704
PAW double counting = 82546.95104682 -82150.38750058
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.62538145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19757491 eV
energy without entropy = -847.20917075 energy(sigma->0) = -847.20144019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7017456E-03 (-0.2894653E-05)
number of electron 559.9999864 magnetization
augmentation part 41.6728062 magnetization
Broyden mixing:
rms(total) = 0.13787E-02 rms(broyden)= 0.13784E-02
rms(prec ) = 0.17509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.8961 3.2516 2.5125 2.5125 0.9640 0.9640 1.1746 1.1746 1.0518 1.0518
0.9653 0.9653 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77770.78754370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69528445
PAW double counting = 82536.72673600 -82140.16417038
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.95220478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19827666 eV
energy without entropy = -847.20987250 energy(sigma->0) = -847.20214194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5751843E-03 (-0.4264370E-05)
number of electron 559.9999864 magnetization
augmentation part 41.6730897 magnetization
Broyden mixing:
rms(total) = 0.74392E-03 rms(broyden)= 0.74315E-03
rms(prec ) = 0.88391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.1086 3.3949 2.5910 2.4927 1.2423 1.2423 0.9828 0.9828 1.0236 1.0236
0.8659 0.8659 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77771.52165872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69273024
PAW double counting = 82528.79912249 -82132.23745427
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.21521333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19885184 eV
energy without entropy = -847.21044768 energy(sigma->0) = -847.20271712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.8707365E-04 (-0.3153517E-05)
number of electron 559.9999864 magnetization
augmentation part 41.6728642 magnetization
Broyden mixing:
rms(total) = 0.67291E-03 rms(broyden)= 0.67177E-03
rms(prec ) = 0.75205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
7.3163 3.5065 2.7890 2.4799 1.2546 1.2546 0.9786 0.9786 1.1220 1.1220
0.9346 0.9346 0.9262 0.8465 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77771.64377933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69516685
PAW double counting = 82530.76695908 -82134.20484310
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.09606417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19893891 eV
energy without entropy = -847.21053476 energy(sigma->0) = -847.20280420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3542368E-04 (-0.3144277E-06)
number of electron 559.9999864 magnetization
augmentation part 41.6729952 magnetization
Broyden mixing:
rms(total) = 0.57613E-03 rms(broyden)= 0.57609E-03
rms(prec ) = 0.62773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
7.4106 3.7201 2.7982 2.4445 1.5805 1.2326 1.2326 1.0494 1.0494 0.8657
0.8958 0.8958 0.9497 0.9497 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77771.68690199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69498945
PAW double counting = 82530.12316221 -82133.56005001
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.05379575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19897434 eV
energy without entropy = -847.21057018 energy(sigma->0) = -847.20283962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2218658E-04 (-0.2208332E-06)
number of electron 559.9999864 magnetization
augmentation part 41.6730423 magnetization
Broyden mixing:
rms(total) = 0.26139E-03 rms(broyden)= 0.26127E-03
rms(prec ) = 0.29936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
7.8006 4.6598 2.9164 2.4974 2.1939 1.2338 1.2338 0.9812 0.9812 0.9818
0.9818 1.0137 1.0137 1.0234 1.0234 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77771.73140017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69548647
PAW double counting = 82532.38872667 -82135.82505333
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.01037792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19899652 eV
energy without entropy = -847.21059237 energy(sigma->0) = -847.20286181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9700838E-05 (-0.1634208E-06)
number of electron 559.9999864 magnetization
augmentation part 41.6730423 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45844.55485492
-Hartree energ DENC = -77771.79627095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69631869
PAW double counting = 82532.91840598 -82136.35447327
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.94660843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19900623 eV
energy without entropy = -847.21060207 energy(sigma->0) = -847.20287151
--------------------------------------------------------------------------------------------------------
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 -90.3025 2 -90.2954 3 -90.2376 4 -89.9464 5 -90.0569
6 -90.2149 7 -90.4156 8 -90.1739 9 -90.2358 10 -90.2009
11 -89.9171 12 -90.4341 13 -90.2017 14 -90.3672 15 -90.4551
16 -90.2764 17 -91.1951 18 -89.9629 19 -90.3975 20 -90.1864
21 -90.4737 22 -90.2391 23 -90.1666 24 -90.6668 25 -89.9402
26 -90.5826 27 -90.1798 28 -91.2003 29 -90.7907 30 -90.7019
31 -90.5366 32 -75.4316 33 -76.3087 34 -76.1461 35 -75.9942
36 -76.4472 37 -76.1167 38 -76.1377 39 -75.9262 40 -76.0553
41 -76.2359 42 -76.0628 43 -75.6991 44 -76.1912 45 -76.3079
46 -76.1914 47 -76.7506 48 -75.4613 49 -75.9625 50 -76.0967
51 -76.1762 52 -76.4114 53 -76.2047 54 -76.1541 55 -76.2103
56 -76.0420 57 -76.3452 58 -76.0417 59 -76.3584 60 -76.1132
61 -76.0656 62 -76.5283 63 -75.4639 64 -76.5146 65 -76.1283
66 -76.9404 67 -76.5029 68 -76.4291 69 -76.1113 70 -76.6010
71 -76.0652 72 -76.3695 73 -76.0504 74 -76.5476 75 -76.2701
76 -76.7939 77 -76.2871 78 -76.3969 79 -75.4912 80 -76.1090
81 -76.0824 82 -76.5326 83 -76.4837 84 -76.2425 85 -76.1544
86 -76.9502 87 -76.0401 88 -76.5350 89 -76.0320 90 -76.4922
91 -76.1745 92 -76.3190 93 -76.1845 94 -76.2964 95 -76.6388
96 -76.5960 97 -76.3108 98 -76.3957 99 -76.0413 100 -76.5030
101 -74.7116 102 -38.9194 103 -40.6564 104 -38.9550 105 -40.6043
106 -38.9373 107 -40.7089 108 -38.9664 109 -40.6863 110 -40.4984
111 -40.3197 112 -40.5820 113 -40.2821 114 -40.1794 115 -40.7447
116 -38.4389 117 -38.7063
E-fermi : -1.2096 XC(G=0): -6.1512 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1957 2.00000
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260 -3.0777 2.00000
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263 -3.0259 2.00000
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265 -2.9932 2.00000
266 -2.9769 2.00000
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270 -2.8378 2.00000
271 -2.8021 2.00000
272 -2.7400 2.00000
273 -2.7096 2.00000
274 -2.6862 2.00000
275 -2.6515 2.00000
276 -2.5550 2.00000
277 -2.4961 2.00000
278 -2.4500 2.00000
279 -2.4185 2.00000
280 -1.3779 1.99993
281 2.5438 -0.00000
282 3.1393 -0.00000
283 3.6228 -0.00000
284 4.0056 -0.00000
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286 4.4677 0.00000
287 4.4979 0.00000
288 4.5629 0.00000
289 4.6095 0.00000
290 4.8051 0.00000
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292 5.0913 0.00000
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295 5.2411 0.00000
296 5.2939 0.00000
297 5.3642 0.00000
298 5.3765 0.00000
299 5.4458 0.00000
300 5.4833 0.00000
301 5.5903 0.00000
302 5.6370 0.00000
303 5.7094 0.00000
304 5.7155 0.00000
305 5.8507 0.00000
306 5.9075 0.00000
307 5.9839 0.00000
308 6.0274 0.00000
309 6.0819 0.00000
310 6.1097 0.00000
311 6.1921 0.00000
312 6.2254 0.00000
313 6.2499 0.00000
314 6.2605 0.00000
315 6.3412 0.00000
316 6.3542 0.00000
317 6.3677 0.00000
318 6.4148 0.00000
319 6.4548 0.00000
320 6.5190 0.00000
321 6.5488 0.00000
322 6.5612 0.00000
323 6.5682 0.00000
324 6.5929 0.00000
325 6.6356 0.00000
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327 6.6646 0.00000
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333 6.8571 0.00000
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335 6.8836 0.00000
336 6.9231 0.00000
337 6.9943 0.00000
338 7.0042 0.00000
339 7.0470 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.8001 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -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
13.356 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.032
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0.074 -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 0.666
------------------------ 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 57501.51642 57449.64544-69106.79558 -94.51973 436.85490 -164.21028
Hartree 67444.72598 67154.00046-56826.81163 -4.58603 462.33417 -106.94049
E(xc) -2610.86391 -2609.37951 -2610.97573 0.53541 -0.14967 -0.36041
Local ************************118031.91236 101.64065 -917.58225 241.27851
n-local -800.21113 -795.26347 -780.45616 -10.80643 -4.15118 -0.02776
augment 335.36683 332.19541 329.55884 1.10336 1.54486 1.90426
Kinetic 10530.97802 10479.36790 10438.31671 14.97528 23.27818 27.09321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6450440 -24.7832526 -41.6539899 8.3425085 2.1290174 -1.2629532
in kB -13.4289370 -17.8499304 -30.0009379 6.0086219 1.5334070 -0.9096315
external PRESSURE = -20.4266018 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.733E+02 -.440E+01 -.103E+02 -.732E+02 -.447E+00 -.743E+00 -.428E-01 -.184E-04 -.112E-03 -.273E-03
0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.779E-01 -.258E+00 -.310E+00 -.205E-04 -.534E-04 0.170E-03
0.448E+02 0.564E+02 -.458E+03 -.448E+02 -.574E+02 0.458E+03 -.346E-01 0.103E+01 0.250E+00 0.135E-04 -.300E-03 0.407E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.920E-04 -.380E-04 0.179E-03
0.185E+02 0.885E-01 -.775E+02 -.156E+02 0.131E+01 0.781E+02 -.291E+01 -.871E+00 -.115E+01 -.997E-04 -.653E-04 -.504E-03
0.814E+01 0.281E+00 0.375E+03 -.796E+01 -.988E-01 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.740E-04 -.328E-04 0.391E-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 0.198E-04 -.743E-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 0.342E-05 -.678E-04 -.740E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.868E-05 0.103E-04 0.229E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.728E-05 0.726E-04 -.992E-04
-.350E+02 0.374E+02 -.269E+02 0.409E+02 -.403E+02 0.225E+02 -.584E+01 0.283E+01 0.435E+01 -.274E-04 -.369E-04 0.236E-04
0.458E+02 0.543E+02 -.968E+02 -.516E+02 -.590E+02 0.935E+02 0.582E+01 0.462E+01 0.332E+01 -.919E-05 -.113E-03 0.680E-04
0.469E+02 -.765E+02 -.146E+03 -.519E+02 0.832E+02 0.145E+03 0.495E+01 -.667E+01 0.459E+00 -.100E-03 -.925E-05 0.140E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.772E+01 -.569E+00 0.556E-04 -.598E-04 0.278E-03
0.327E+02 -.211E+01 -.203E+03 -.367E+02 -.506E+00 0.210E+03 0.404E+01 0.259E+01 -.680E+01 -.602E-06 0.527E-04 0.382E-03
-.881E+02 0.875E+01 -.164E+03 0.960E+02 -.956E+01 0.166E+03 -.795E+01 0.848E+00 -.227E+01 -.409E-04 0.761E-04 0.131E-03
-.535E+02 0.233E+02 -.122E+03 0.596E+02 -.266E+02 0.123E+03 -.672E+01 0.375E+01 -.525E+00 -.178E-03 0.915E-04 0.125E-03
0.339E+02 -.237E+02 -.546E+02 -.356E+02 0.239E+02 0.468E+02 0.169E+01 -.173E+00 0.795E+01 -.627E-04 0.662E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.203E+02 0.102E+03 0.853E-13 -.568E-13 -.604E-12 0.139E+03 0.203E+02 -.102E+03 -.739E-03 0.109E-02 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.012540 0.080821 0.072753
3.65212 1.18156 7.18930 -0.085866 -0.053658 -0.081533
2.94543 0.85287 14.25529 -0.019821 -0.009398 -0.027217
0.98910 3.84707 3.50002 -0.006969 -0.017867 -0.034663
0.92085 3.69558 10.83033 -0.046221 0.526650 -0.577321
3.43530 3.58730 5.34971 -0.011035 0.011997 -0.085368
3.37287 3.35438 12.55853 0.000344 0.009380 0.057990
1.26609 6.12413 8.94221 -0.112516 -0.237106 0.231692
3.70954 6.05660 7.17783 -0.031300 0.002573 0.034936
3.23518 5.73341 14.49301 -0.049818 -0.023921 -0.105345
1.11662 8.70475 3.42756 0.000931 -0.009319 -0.042678
0.87078 8.50959 10.85368 0.387019 -0.191585 -0.040481
3.51474 8.46827 5.34655 -0.020145 -0.031068 -0.094608
3.38566 8.16490 12.63545 0.010080 -0.015008 0.024353
6.09869 1.66134 9.05363 0.034621 -0.041486 -0.230438
8.48284 0.93746 7.21389 0.069492 -0.035896 -0.116001
7.93739 1.18009 14.44863 0.021261 0.010343 -0.002786
5.82459 3.56938 3.47336 0.043829 -0.007841 -0.015261
5.85726 4.11193 10.79327 -0.256223 0.856557 -0.185371
8.26296 3.36034 5.36980 0.008962 0.066939 -0.089850
8.18644 3.43532 12.55416 0.008797 0.001349 -0.009599
6.17059 6.58832 9.01652 -0.060764 -0.081094 0.103729
8.54518 5.86533 7.14066 0.072066 0.014741 0.012438
7.96773 6.38202 15.22061 0.007171 -0.025120 -0.038345
5.89578 8.44666 3.45139 0.049350 -0.008906 0.001312
5.76001 8.98597 10.84576 0.379032 -0.651285 0.561501
8.36136 8.25931 5.29831 0.010874 0.003950 -0.108991
8.21494 8.33273 12.75387 0.008433 0.036339 -0.027658
9.40562 3.75916 15.25857 0.029974 -0.049163 -0.019687
5.29378 2.10721 15.17246 -0.009656 -0.038805 -0.063759
5.51893 5.01255 16.25609 -0.301553 0.146980 -0.183028
0.70693 0.14143 2.41478 -0.017076 -0.015104 0.022359
0.80354 0.27316 10.26625 -0.112718 -0.007509 -0.037749
2.94701 2.33916 6.28181 0.005305 0.007599 0.036453
2.90205 1.80878 12.92605 -0.016844 -0.002703 -0.018640
1.51405 2.61122 2.51433 0.000570 0.037511 0.011566
1.53129 2.68814 9.71572 -0.028860 -0.171653 -0.067647
4.08418 4.76374 6.26957 0.020800 -0.068298 -0.005601
3.51594 4.23728 13.93368 0.010018 0.021940 -0.018680
4.54227 3.00340 4.30632 0.032473 -0.020567 0.011882
4.37915 3.64663 11.25426 -0.487437 -0.671452 1.150616
2.17960 4.23687 4.54798 -0.037875 0.019898 0.020983
1.95055 3.96716 12.01937 0.005263 0.004659 -0.005917
2.61443 0.67776 8.34077 0.027576 -0.005402 -0.014265
1.48017 0.66355 14.94161 -0.003295 0.005566 -0.009006
0.14594 1.40314 7.86828 -0.036882 0.026437 -0.022718
8.74297 2.23245 15.43031 -0.008791 0.013152 0.006016
0.50429 5.06347 2.56386 -0.008868 -0.017560 0.023687
0.70026 5.12930 10.09721 -0.298461 0.180987 -0.496590
3.01379 7.22496 6.27768 -0.013011 0.050351 -0.007235
3.72235 6.70627 13.26262 0.057866 0.016152 0.031683
1.62502 7.42434 2.49227 0.003294 0.006716 0.024246
1.41301 7.57706 9.64875 -0.038151 0.135271 0.036207
4.11910 9.66193 6.27926 0.020875 -0.023839 0.025923
3.68269 9.21047 13.84593 0.002392 -0.011791 -0.017212
4.65353 7.88023 4.34164 0.015260 0.004248 0.032308
4.29534 8.47306 11.32413 0.116723 -0.078631 0.037369
2.28489 9.10392 4.49575 -0.012015 0.025532 0.035139
1.83588 8.39305 12.16793 0.043393 -0.054026 0.006106
2.70938 5.61923 8.39061 0.068827 0.019734 -0.070560
0.28934 6.25201 7.65414 -0.016243 0.065823 -0.081085
8.93116 5.20127 15.92824 0.019161 0.007424 0.023148
5.44646 9.61874 2.44216 0.012162 -0.010946 0.014428
5.61774 0.77526 10.33697 0.068449 -0.055642 0.256261
7.97477 1.89250 6.00260 -0.026194 0.023866 0.041501
7.65937 1.95616 13.02972 0.008072 0.017487 -0.004842
6.34807 2.30089 2.53032 -0.009553 0.026263 0.007181
6.42912 3.15709 9.60395 0.085501 -0.052807 0.202768
8.57548 4.32833 6.63677 -0.010908 -0.087255 -0.031765
9.02333 4.15964 13.72273 0.022016 0.004742 0.001872
9.51132 3.20221 4.34874 0.052303 -0.032356 0.004184
9.23204 3.17467 11.40587 1.083510 -0.332595 -1.721713
6.98899 3.94268 4.55149 -0.044772 0.012971 0.015033
6.89310 4.23838 12.04772 0.003770 0.000444 -0.003034
7.40348 0.94330 8.42361 -0.098264 0.025477 0.085765
6.50491 0.96372 15.23466 0.023490 -0.029522 -0.007151
4.96210 1.80524 7.91040 0.077666 0.018328 0.095449
3.83280 1.48148 15.49411 0.006125 0.024813 0.010904
5.40975 4.75821 2.47045 -0.008160 -0.002315 -0.007834
5.73783 5.63544 10.25661 -0.194236 0.059616 -0.329712
8.05979 6.77225 5.88408 -0.032642 0.040482 0.008336
8.21952 6.99045 13.69984 0.043846 -0.024384 0.009354
6.38818 7.16377 2.51243 0.008921 0.017791 0.014255
6.32809 8.08806 9.62085 -0.013404 0.127715 -0.046352
8.67768 9.19784 6.59030 0.012105 -0.021977 0.022026
8.64714 9.52845 13.90698 0.002785 0.014643 0.005788
9.60864 8.12604 4.27782 0.060479 -0.026670 0.023598
9.13650 8.06737 11.37972 -0.682934 0.451820 1.618170
7.09137 8.85605 4.48321 -0.051192 0.036823 0.003061
6.76698 8.82099 12.15909 0.012445 -0.004377 0.000510
7.57319 6.05444 8.42243 -0.024509 -0.005489 -0.000597
6.51123 5.65868 15.13441 0.015558 -0.026503 -0.096307
5.07830 6.63346 7.82361 0.011895 0.022274 -0.042454
4.07076 5.72403 15.92429 0.206443 -0.089714 0.074688
5.56021 3.37814 16.13655 0.072301 -0.060417 -0.012556
5.25156 2.54340 13.57747 0.002616 -0.038408 -0.054077
8.05790 7.56016 16.35104 0.014432 -0.002821 0.028372
1.18188 3.57676 15.79832 -0.007964 -0.020327 -0.003363
1.72132 6.25705 14.79948 -0.010813 0.062353 0.033077
5.94680 5.36203 17.79761 -0.135244 0.152980 0.000400
3.52294 6.77271 18.72128 0.555258 -0.312999 -0.016798
1.01464 1.08523 2.51103 0.002792 -0.016325 -0.013478
1.95568 2.89529 1.69761 0.007081 -0.015368 -0.005209
0.94436 5.95778 2.56480 0.010467 0.012143 -0.011930
2.05618 7.67303 1.65822 -0.000250 -0.016184 0.001094
5.78160 0.81113 2.52924 0.002025 -0.015323 -0.027642
6.72430 2.56641 1.67514 0.000075 -0.012010 0.003938
5.78424 5.68039 2.53562 0.012770 0.019704 -0.010787
6.77779 7.41649 1.65929 0.003809 -0.018465 0.004838
5.99833 2.17766 13.05192 0.007594 -0.010486 -0.022208
0.79538 0.10927 14.51882 -0.012646 -0.002785 -0.001270
7.47016 8.32860 16.26653 -0.006795 0.009580 0.001155
1.46971 2.64236 15.85258 -0.003231 0.018655 0.000855
1.27020 5.93828 15.59990 0.064863 -0.028750 0.094794
6.88268 5.25109 18.03499 -0.043136 0.039555 0.048227
4.38780 6.28573 18.76155 -0.631850 0.396552 -0.017311
3.34010 6.78205 17.76085 0.018913 -0.004417 0.173009
-----------------------------------------------------------------------------------
total drift: 0.104270 0.033865 0.000800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1990062255 eV
energy without entropy= -847.2106020675 energy(sigma->0) = -847.20287151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.997 0.530 2.151
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 0.968 0.491 2.081
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
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 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
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 0.601 0.900 0.440 1.942
29 0.624 0.959 0.477 2.059
30 0.627 0.976 0.493 2.096
31 0.624 0.968 0.490 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 4.242
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 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 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 2.988 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 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.235
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 1.240 2.952 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 4.244
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 1.238 2.997 0.006 4.240
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 2.969 0.008 4.221
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 2.975 0.005 4.209
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 4.188
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 2.986 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.238 2.967 0.006 4.211
95 1.232 2.992 0.005 4.230
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.243 2.963 0.011 4.216
100 1.240 2.965 0.010 4.215
101 1.251 2.922 0.015 4.187
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 0.147 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 0.158
115 0.151 0.006 0.000 0.157
116 0.150 0.005 0.000 0.156
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1077.362
User time (sec): 890.649
System time (sec): 186.713
Elapsed time (sec): 1078.876
Maximum memory used (kb): 942216.
Average memory used (kb): N/A
Minor page faults: 308651
Major page faults: 0
Voluntary context switches: 24256