./iterations/neb0_image01_iter24_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 03:28:22
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 0.609- 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- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.331 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
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 47 1.65 76 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 0.352 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 0.817 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 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.515 0.694- 92 1.63 100 1.63 95 1.64 94 1.66
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 0.360 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 1.68
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 0.381 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 0.862 0.519- 14 1.63 12 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 0.916 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 0.843 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 0.667 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.588 0.680- 31 1.66 10 1.67
95 0.570 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 0.175 0.641 0.631- 114 0.97 10 1.63
100 0.611 0.549 0.760- 115 0.97 31 1.63
101 0.360 0.696 0.800- 117 0.97 116 0.98
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 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 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 0.708 0.539 0.771- 100 0.97
116 0.447 0.646 0.800- 101 0.98
117 0.343 0.696 0.759- 101 0.97
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
0.302350830 0.087542130 0.608509880
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346073290 0.344468930 0.536167210
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.330977190 0.588572810 0.618167310
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347182150 0.838153930 0.539272020
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814699330 0.121005920 0.616728620
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840016860 0.352399110 0.535821960
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817151460 0.654822850 0.649791460
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842873500 0.855021950 0.544388790
0.965216440 0.385569680 0.651264300
0.543267040 0.216597650 0.647756890
0.566781960 0.514935560 0.694487550
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297758400 0.185702710 0.551789590
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360267370 0.435135210 0.594611890
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200096660 0.407212720 0.513024910
0.268303470 0.069554680 0.356021960
0.152089400 0.067889590 0.637907930
0.014977020 0.143995640 0.335854020
0.897484950 0.228853520 0.658642050
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380523440 0.688157410 0.565588750
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377985410 0.945163760 0.591011930
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188206880 0.861810360 0.519440180
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916452400 0.533780590 0.679965370
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785936000 0.200629440 0.556169260
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925969030 0.426626750 0.585743880
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707286620 0.434864030 0.514279070
0.759774050 0.096805540 0.359557990
0.667673690 0.098928410 0.650397570
0.509230030 0.185260820 0.337651730
0.393338260 0.152309770 0.661475090
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842820740 0.717132530 0.584858750
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887228350 0.977648730 0.593659880
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694364360 0.905221230 0.519011280
0.777189760 0.621330640 0.359507640
0.667210000 0.581214350 0.646142960
0.521155360 0.680751250 0.333947090
0.417420920 0.587897990 0.679532250
0.570000230 0.347117550 0.688941290
0.538927550 0.261349460 0.579674600
0.827165910 0.776219600 0.698044640
0.121035250 0.367162000 0.674407570
0.175171260 0.641437010 0.631051920
0.611429540 0.548649840 0.760249090
0.359614290 0.696468710 0.799501970
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
0.615347540 0.223422150 0.557245490
0.081914250 0.011128480 0.619740740
0.766277440 0.854728160 0.694221400
0.150722480 0.271394920 0.676690600
0.130077040 0.609465650 0.665606350
0.707598470 0.538813330 0.770540860
0.447340190 0.646361980 0.800095510
0.342765170 0.695944020 0.758749570
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
0.30235083 0.08754213 0.60850988
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34607329 0.34446893 0.53616721
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33097719 0.58857281 0.61816731
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34718215 0.83815393 0.53927202
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81469933 0.12100592 0.61672862
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84001686 0.35239911 0.53582196
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81715146 0.65482285 0.64979146
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84287350 0.85502195 0.54438879
0.96521644 0.38556968 0.65126430
0.54326704 0.21659765 0.64775689
0.56678196 0.51493556 0.69448755
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29775840 0.18570271 0.55178959
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36026737 0.43513521 0.59461189
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20009666 0.40721272 0.51302491
0.26830347 0.06955468 0.35602196
0.15208940 0.06788959 0.63790793
0.01497702 0.14399564 0.33585402
0.89748495 0.22885352 0.65864205
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38052344 0.68815741 0.56558875
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37798541 0.94516376 0.59101193
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18820688 0.86181036 0.51944018
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91645240 0.53378059 0.67996537
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78593600 0.20062944 0.55616926
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92596903 0.42662675 0.58574388
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70728662 0.43486403 0.51427907
0.75977405 0.09680554 0.35955799
0.66767369 0.09892841 0.65039757
0.50923003 0.18526082 0.33765173
0.39333826 0.15230977 0.66147509
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84282074 0.71713253 0.58485875
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88722835 0.97764873 0.59365988
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69436436 0.90522123 0.51901128
0.77718976 0.62133064 0.35950764
0.66721000 0.58121435 0.64614296
0.52115536 0.68075125 0.33394709
0.41742092 0.58789799 0.67953225
0.57000023 0.34711755 0.68894129
0.53892755 0.26134946 0.57967460
0.82716591 0.77621960 0.69804464
0.12103525 0.36716200 0.67440757
0.17517126 0.64143701 0.63105192
0.61142954 0.54864984 0.76024909
0.35961429 0.69646871 0.79950197
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
0.61534754 0.22342215 0.55724549
0.08191425 0.01112848 0.61974074
0.76627744 0.85472816 0.69422140
0.15072248 0.27139492 0.67669060
0.13007704 0.60946565 0.66560635
0.70759847 0.53881333 0.77054086
0.44734019 0.64636198 0.80009551
0.34276517 0.69594402 0.75874957
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94620324 0.85303853 14.25597475
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37224888 3.35661548 12.56115382
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.22514765 5.73524180 14.48222593
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38305397 8.16724010 12.63389232
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93869098 1.17912041 14.44852076
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18539309 3.43388970 12.55306542
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96258531 6.38080339 15.22310639
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21322910 8.33160749 12.75376637
9.40537786 3.75711434 15.25761162
5.29376788 2.11059681 15.17544114
5.52290479 5.01769688 16.27023209
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90145313 1.80954663 12.92714994
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51056054 4.24009673 13.93037708
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94980589 3.96801105 12.01898342
2.61443487 0.67776306 8.34076855
1.48200778 0.66153789 14.94470285
0.14594088 1.40313959 7.86828051
8.74538055 2.23002193 15.43045518
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70794217 6.70562601 13.25043225
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68321079 9.20997813 13.84603837
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83394806 8.39775593 12.16927832
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93020545 5.20132888 15.93001110
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65841188 1.95499746 13.02975545
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02293854 4.15718757 13.72262018
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89202716 4.23745426 12.04836548
7.40348147 0.94330416 8.42360953
6.50602609 0.96399008 15.23730614
4.96210037 1.80524071 7.91039668
3.83281387 1.48415514 15.49682674
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21271499 6.98796885 13.70188364
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64543696 9.52652207 13.90807370
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76610852 8.82076534 12.15923018
7.57318572 6.05444458 8.42242995
6.50150775 5.66353861 15.13763050
5.07830460 6.63345802 7.82360556
4.06748302 5.72866614 15.91986410
5.55426464 3.38242448 16.14029608
5.25148250 2.54667277 13.58043103
8.06016932 7.56373217 16.35356645
1.17940621 3.57774402 15.79980474
1.70692481 6.25036749 14.78408245
5.95796510 5.34621961 17.81087240
3.50419672 6.78661398 18.73047631
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
5.99614334 2.17709692 13.05496902
0.79819866 0.10843947 14.51908774
7.46685258 8.32874470 16.26399681
1.46868808 2.64455895 15.85329084
1.26751230 5.93882832 15.59361257
6.89506592 5.25036951 18.05198470
4.35902596 6.29835797 18.74438158
3.34001350 6.78150123 17.77574213
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1345
Maximum index for augmentation-charges 1353 (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) : 0.4230498E+04 (-0.2386292E+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 = 45815.17830943
-Hartree energ DENC = -75921.36641739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73998352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01314200
eigenvalues EBANDS = -1936.10045805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.49819193 eV
energy without entropy = 4230.51133392 energy(sigma->0) = 4230.50257259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661390E+04 (-0.4558177E+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 = 45815.17830943
-Hartree energ DENC = -75921.36641739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73998352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01327961
eigenvalues EBANDS = -6597.51724662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89217504 eV
energy without entropy = -430.90545465 energy(sigma->0) = -430.89660158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125620E+03 (-0.5103620E+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 = 45815.17830943
-Hartree energ DENC = -75921.36641739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73998352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01219206
eigenvalues EBANDS = -7110.07816417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.45418014 eV
energy without entropy = -943.46637220 energy(sigma->0) = -943.45824416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221358E+02 (-0.1216872E+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 = 45815.17830943
-Hartree energ DENC = -75921.36641739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73998352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01211178
eigenvalues EBANDS = -7122.29166334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66775959 eV
energy without entropy = -955.67987137 energy(sigma->0) = -955.67179685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3956940E+00 (-0.3951644E+00)
number of electron 559.9999771 magnetization
augmentation part 51.8844503 magnetization
Broyden mixing:
rms(total) = 0.81233E+01 rms(broyden)= 0.81177E+01
rms(prec ) = 0.84350E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -75921.36641739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.73998352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209262
eigenvalues EBANDS = -7122.68733817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.06345359 eV
energy without entropy = -956.07554620 energy(sigma->0) = -956.06748446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080643E+03 (-0.4712231E+02)
number of electron 559.9999818 magnetization
augmentation part 42.2379579 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77226.87599096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.72285983
PAW double counting = 45905.12276969 -45508.48166100
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5769.39415947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.99910567 eV
energy without entropy = -848.01070148 energy(sigma->0) = -848.00297094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4652746E+00 (-0.1435524E+01)
number of electron 559.9999820 magnetization
augmentation part 41.5607083 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77434.94298233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85771526
PAW double counting = 65545.12923356 -65148.14721346
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.33766039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53383110 eV
energy without entropy = -847.54542693 energy(sigma->0) = -847.53769638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3357138E+00 (-0.9553836E-01)
number of electron 559.9999818 magnetization
augmentation part 41.7733820 magnetization
Broyden mixing:
rms(total) = 0.59281E+00 rms(broyden)= 0.59280E+00
rms(prec ) = 0.61008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0867 1.0867 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77532.37115192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.84537366
PAW double counting = 75595.99096283 -75199.06137286
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.50900524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19811726 eV
energy without entropy = -847.20971310 energy(sigma->0) = -847.20198254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4505922E-01 (-0.4113441E-01)
number of electron 559.9999818 magnetization
augmentation part 41.6991009 magnetization
Broyden mixing:
rms(total) = 0.85722E-01 rms(broyden)= 0.85678E-01
rms(prec ) = 0.96200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.5207 1.0378 1.0378 1.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77656.79940896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76201299
PAW double counting = 83438.28783867 -83041.93000277
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.38057423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15305804 eV
energy without entropy = -847.16465388 energy(sigma->0) = -847.15692332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6615641E-02 (-0.7122474E-02)
number of electron 559.9999819 magnetization
augmentation part 41.6560077 magnetization
Broyden mixing:
rms(total) = 0.58891E-01 rms(broyden)= 0.58862E-01
rms(prec ) = 0.67105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5531 1.6726 1.0284 1.0284 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77679.88383444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30642950
PAW double counting = 82985.85663832 -82589.46252899
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.88345434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15967368 eV
energy without entropy = -847.17126952 energy(sigma->0) = -847.16353896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1561561E-03 (-0.6469096E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6692822 magnetization
Broyden mixing:
rms(total) = 0.33316E-01 rms(broyden)= 0.33313E-01
rms(prec ) = 0.42155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.5027 2.2558 1.0299 1.0299 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77690.62235477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41124342
PAW double counting = 82775.03636259 -82378.56099401
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.33085102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15951753 eV
energy without entropy = -847.17111337 energy(sigma->0) = -847.16338281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1384587E-02 (-0.6976009E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6700160 magnetization
Broyden mixing:
rms(total) = 0.11678E-01 rms(broyden)= 0.11666E-01
rms(prec ) = 0.20751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.9551 2.5205 1.1477 1.1477 0.8993 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77707.60183710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55088085
PAW double counting = 82458.89372764 -82062.35181340
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.55893638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16090212 eV
energy without entropy = -847.17249795 energy(sigma->0) = -847.16476739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3295982E-02 (-0.4335026E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6751081 magnetization
Broyden mixing:
rms(total) = 0.13365E-01 rms(broyden)= 0.13359E-01
rms(prec ) = 0.17500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
3.1288 2.5417 1.1578 1.1578 1.1448 1.1448 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77720.20602584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62187774
PAW double counting = 82362.74795211 -81966.15783987
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.07723850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16419810 eV
energy without entropy = -847.17579394 energy(sigma->0) = -847.16806338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3934702E-02 (-0.2855947E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6744634 magnetization
Broyden mixing:
rms(total) = 0.93175E-02 rms(broyden)= 0.93090E-02
rms(prec ) = 0.12194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
3.5101 2.4254 2.2648 1.1495 1.1495 0.8954 1.0261 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77727.48261604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64790904
PAW double counting = 82411.61827481 -82015.02774447
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.83103240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16813280 eV
energy without entropy = -847.17972864 energy(sigma->0) = -847.17199808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4909742E-02 (-0.1280968E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6723780 magnetization
Broyden mixing:
rms(total) = 0.38065E-02 rms(broyden)= 0.38003E-02
rms(prec ) = 0.54902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.8144 2.7715 2.4855 1.0840 1.0840 1.0856 1.0856 0.9207 0.9207 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77736.21989104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68296284
PAW double counting = 82511.72144245 -82115.13906699
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.12556606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17304254 eV
energy without entropy = -847.18463838 energy(sigma->0) = -847.17690782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2124680E-02 (-0.3898984E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6711857 magnetization
Broyden mixing:
rms(total) = 0.36914E-02 rms(broyden)= 0.36902E-02
rms(prec ) = 0.43567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
5.3166 2.8260 2.4716 1.0167 1.0167 1.0308 1.0308 1.1514 1.1514 0.8563
0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77740.14238037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68669746
PAW double counting = 82524.51630370 -82127.93761946
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.20524481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17516722 eV
energy without entropy = -847.18676306 energy(sigma->0) = -847.17903250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1029938E-02 (-0.2065665E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6714127 magnetization
Broyden mixing:
rms(total) = 0.25236E-02 rms(broyden)= 0.25218E-02
rms(prec ) = 0.29931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
5.6532 2.8306 2.4574 1.3561 1.3561 1.2496 1.0598 1.0598 0.8713 0.8713
0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77741.22517152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68168596
PAW double counting = 82510.02399933 -82113.44593147
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.11785573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17619716 eV
energy without entropy = -847.18779300 energy(sigma->0) = -847.18006244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.7216275E-03 (-0.2721551E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6716337 magnetization
Broyden mixing:
rms(total) = 0.13825E-02 rms(broyden)= 0.13822E-02
rms(prec ) = 0.17502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
6.8773 3.2389 2.5380 2.4773 0.9624 0.9624 1.1816 1.1816 1.0503 1.0503
0.8679 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77741.90715834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67871259
PAW double counting = 82499.65547433 -82103.07830929
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.43271434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17691879 eV
energy without entropy = -847.18851463 energy(sigma->0) = -847.18078407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5592025E-03 (-0.4031635E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6719656 magnetization
Broyden mixing:
rms(total) = 0.74585E-03 rms(broyden)= 0.74516E-03
rms(prec ) = 0.88907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
7.1027 3.3955 2.6016 2.4856 1.2475 1.2475 0.9851 0.9851 1.0263 1.0263
0.8663 0.8663 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77742.62704636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67611995
PAW double counting = 82492.34340617 -82095.76710132
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.70993270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17747799 eV
energy without entropy = -847.18907383 energy(sigma->0) = -847.18134327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.9132610E-04 (-0.3285853E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6717100 magnetization
Broyden mixing:
rms(total) = 0.68405E-03 rms(broyden)= 0.68286E-03
rms(prec ) = 0.76088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
7.3364 3.5047 2.8011 2.4774 1.2672 1.2672 0.9811 0.9811 1.1166 1.1166
0.9577 0.8967 0.8967 0.8043 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77742.75413927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67879101
PAW double counting = 82493.83388114 -82097.25732991
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.58584856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17756932 eV
energy without entropy = -847.18916516 energy(sigma->0) = -847.18143460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3469766E-04 (-0.3409863E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6718474 magnetization
Broyden mixing:
rms(total) = 0.59252E-03 rms(broyden)= 0.59248E-03
rms(prec ) = 0.64203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.4304 3.7193 2.8177 2.4501 1.5590 1.2813 1.2813 1.0597 1.0597 0.8569
0.8888 0.8888 0.9462 0.9462 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77742.80164960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67860870
PAW double counting = 82493.22244122 -82096.64483109
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.53924951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17760401 eV
energy without entropy = -847.18919985 energy(sigma->0) = -847.18146929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2117975E-04 (-0.2194024E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6718836 magnetization
Broyden mixing:
rms(total) = 0.27069E-03 rms(broyden)= 0.27057E-03
rms(prec ) = 0.30628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.8465 4.6590 2.9237 2.4954 2.1835 1.2593 1.2593 0.9846 0.9846 1.0120
1.0120 1.0218 1.0218 0.8635 0.8635 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77742.84381305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67914334
PAW double counting = 82495.39931164 -82098.82111707
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.49822632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17762519 eV
energy without entropy = -847.18922103 energy(sigma->0) = -847.18149047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8800467E-05 (-0.1670205E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6718836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.17830943
-Hartree energ DENC = -77742.90381503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67981581
PAW double counting = 82495.92670724 -82099.34825675
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.43916153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17763399 eV
energy without entropy = -847.18922983 energy(sigma->0) = -847.18149927
--------------------------------------------------------------------------------------------------------
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 -90.2988 2 -90.2933 3 -90.2405 4 -89.9457 5 -90.0512
6 -90.2136 7 -90.4104 8 -90.1728 9 -90.2342 10 -90.2095
11 -89.9165 12 -90.4320 13 -90.2006 14 -90.3569 15 -90.4527
16 -90.2745 17 -91.1883 18 -89.9621 19 -90.3919 20 -90.1852
21 -90.4735 22 -90.2374 23 -90.1653 24 -90.6686 25 -89.9396
26 -90.5807 27 -90.1787 28 -91.2052 29 -90.7867 30 -90.6963
31 -90.5582 32 -75.4312 33 -76.3038 34 -76.1444 35 -75.9932
36 -76.4468 37 -76.1123 38 -76.1362 39 -75.9413 40 -76.0543
41 -76.2226 42 -76.0618 43 -75.6915 44 -76.1887 45 -76.3060
46 -76.1887 47 -76.7499 48 -75.4609 49 -75.9588 50 -76.0954
51 -76.1942 52 -76.4110 53 -76.2071 54 -76.1525 55 -76.2154
56 -76.0411 57 -76.3416 58 -76.0408 59 -76.3590 60 -76.1113
61 -76.0644 62 -76.5187 63 -75.4634 64 -76.5119 65 -76.1268
66 -76.9387 67 -76.5025 68 -76.4263 69 -76.1099 70 -76.5998
71 -76.0643 72 -76.3695 73 -76.0495 74 -76.5488 75 -76.2681
76 -76.7757 77 -76.2848 78 -76.3844 79 -75.4907 80 -76.1068
81 -76.0812 82 -76.5226 83 -76.4834 84 -76.2414 85 -76.1530
86 -76.9469 87 -76.0392 88 -76.5349 89 -76.0311 90 -76.4952
91 -76.1730 92 -76.3312 93 -76.1830 94 -76.2336 95 -76.6161
96 -76.5981 97 -76.2994 98 -76.3974 99 -76.0504 100 -76.5518
101 -74.7806 102 -38.9190 103 -40.6562 104 -38.9546 105 -40.6040
106 -38.9368 107 -40.7086 108 -38.9660 109 -40.6860 110 -40.5014
111 -40.3198 112 -40.5562 113 -40.2921 114 -40.1852 115 -40.7854
116 -38.6007 117 -38.8631
E-fermi : -1.2737 XC(G=0): -6.1517 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -2.9882 2.00000
266 -2.9766 2.00000
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270 -2.8363 2.00000
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275 -2.6504 2.00000
276 -2.5544 2.00000
277 -2.4954 2.00000
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279 -2.4179 2.00000
280 -1.4420 1.99995
281 2.5425 -0.00000
282 3.1399 -0.00000
283 3.6199 -0.00000
284 3.9936 -0.00000
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286 4.4677 0.00000
287 4.4977 0.00000
288 4.5640 0.00000
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290 4.8059 0.00000
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292 5.0777 0.00000
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295 5.2421 0.00000
296 5.2960 0.00000
297 5.3679 0.00000
298 5.3762 0.00000
299 5.4424 0.00000
300 5.4831 0.00000
301 5.5899 0.00000
302 5.6384 0.00000
303 5.7095 0.00000
304 5.7153 0.00000
305 5.8532 0.00000
306 5.9075 0.00000
307 5.9811 0.00000
308 6.0188 0.00000
309 6.0802 0.00000
310 6.1072 0.00000
311 6.1933 0.00000
312 6.2273 0.00000
313 6.2464 0.00000
314 6.2600 0.00000
315 6.3415 0.00000
316 6.3557 0.00000
317 6.3719 0.00000
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323 6.5670 0.00000
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335 6.8840 0.00000
336 6.9234 0.00000
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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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -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
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0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
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 57468.90456 57425.42468-69079.33955 -88.97629 431.79302 -163.50261
Hartree 67417.06513 67131.76660-56805.80818 -1.78859 456.82106 -105.59094
E(xc) -2610.84800 -2609.36424 -2610.94549 0.53710 -0.14118 -0.36331
Local ************************117984.77481 93.25632 -906.28011 238.83361
n-local -800.55952 -795.41171 -780.49402 -10.63274 -4.22158 0.03721
augment 335.39569 332.21996 329.47119 1.10325 1.50910 1.90745
Kinetic 10531.54941 10479.83285 10437.23380 14.96217 22.52615 27.34138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8868002 -24.7968472 -41.5102514 8.4612225 2.0064573 -1.3372144
in kB -13.6030599 -17.8597218 -29.8974114 6.0941247 1.4451341 -0.9631175
external PRESSURE = -20.4533977 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 -.441E+01 -.103E+02 -.732E+02 -.445E+00 -.742E+00 -.460E-01 -.107E-04 -.106E-03 -.267E-03
0.230E+01 0.782E+01 0.231E+03 -.247E+01 -.761E+01 -.231E+03 0.781E-01 -.258E+00 -.311E+00 -.275E-04 -.685E-04 0.158E-03
0.441E+02 0.563E+02 -.459E+03 -.441E+02 -.573E+02 0.458E+03 0.494E-01 0.103E+01 0.301E+00 0.147E-05 -.307E-03 0.399E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.111E-03 -.223E-04 0.172E-03
0.187E+02 0.352E+00 -.773E+02 -.158E+02 0.106E+01 0.779E+02 -.295E+01 -.886E+00 -.119E+01 -.945E-04 -.782E-04 -.489E-03
0.813E+01 0.285E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.188E+00 -.169E+00 0.288E+00 -.840E-04 -.281E-04 0.363E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.198E-04 0.675E-04 -.211E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.136E-04 -.136E-04 -.139E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.286E-05 -.656E-04 -.100E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.176E-04 -.573E-06 0.192E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.689E-05 0.725E-04 -.101E-03
-.349E+02 0.377E+02 -.271E+02 0.408E+02 -.406E+02 0.227E+02 -.583E+01 0.286E+01 0.435E+01 -.342E-04 -.388E-04 0.304E-04
0.459E+02 0.543E+02 -.966E+02 -.517E+02 -.589E+02 0.932E+02 0.582E+01 0.462E+01 0.335E+01 -.113E-04 -.113E-03 0.737E-04
0.473E+02 -.760E+02 -.146E+03 -.523E+02 0.826E+02 0.145E+03 0.497E+01 -.661E+01 0.500E+00 -.864E-04 -.209E-04 0.140E-03
-.261E+02 0.752E+02 -.164E+03 0.287E+02 -.830E+02 0.164E+03 -.260E+01 0.774E+01 -.565E+00 0.504E-04 -.717E-04 0.279E-03
0.317E+02 -.271E+01 -.203E+03 -.356E+02 0.152E+00 0.210E+03 0.394E+01 0.253E+01 -.688E+01 -.461E-05 0.540E-04 0.392E-03
-.880E+02 0.750E+01 -.164E+03 0.958E+02 -.818E+01 0.166E+03 -.794E+01 0.725E+00 -.230E+01 -.466E-04 0.783E-04 0.116E-03
-.545E+02 0.243E+02 -.120E+03 0.612E+02 -.280E+02 0.121E+03 -.692E+01 0.392E+01 -.292E+00 -.183E-03 0.989E-04 0.119E-03
0.326E+02 -.223E+02 -.525E+02 -.344E+02 0.224E+02 0.439E+02 0.156E+01 -.321E-01 0.825E+01 -.606E-04 0.702E-04 0.294E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.217E+02 0.101E+03 0.483E-12 -.362E-12 -.187E-11 0.140E+03 0.217E+02 -.101E+03 -.795E-03 0.105E-02 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011852 0.081237 0.075840
3.65212 1.18156 7.18930 -0.085964 -0.053332 -0.079825
2.94620 0.85304 14.25597 0.010836 0.012486 0.027493
0.98910 3.84707 3.50002 -0.006861 -0.017974 -0.033552
0.92085 3.69558 10.83033 -0.049842 0.525144 -0.588604
3.43530 3.58730 5.34971 -0.010970 0.011690 -0.084171
3.37225 3.35662 12.56115 -0.006374 -0.073104 -0.097160
1.26609 6.12413 8.94221 -0.112940 -0.244688 0.232182
3.70954 6.05660 7.17783 -0.031254 0.002133 0.035767
3.22515 5.73524 14.48223 0.094295 -0.014965 0.161261
1.11662 8.70475 3.42756 0.001016 -0.009254 -0.041695
0.87078 8.50959 10.85368 0.372228 -0.172845 -0.043031
3.51474 8.46827 5.34655 -0.019950 -0.030804 -0.093658
3.38305 8.16724 12.63389 0.006402 0.056960 -0.024549
6.09869 1.66134 9.05363 0.033474 -0.040513 -0.229238
8.48284 0.93746 7.21389 0.070520 -0.035337 -0.114736
7.93869 1.17912 14.44852 -0.034269 0.008030 0.023492
5.82459 3.56938 3.47336 0.043818 -0.007908 -0.014243
5.85726 4.11193 10.79327 -0.277202 0.850288 -0.187220
8.26296 3.36034 5.36980 0.009002 0.066568 -0.088883
8.18539 3.43389 12.55307 0.020557 0.005924 0.019837
6.17059 6.58832 9.01652 -0.061275 -0.082058 0.104073
8.54518 5.86533 7.14066 0.071979 0.014523 0.012880
7.96259 6.38080 15.22311 0.057159 0.026608 0.004586
5.89578 8.44666 3.45139 0.049372 -0.008871 0.002253
5.76001 8.98597 10.84576 0.364776 -0.648790 0.553194
8.36136 8.25931 5.29831 0.010942 0.004085 -0.108088
8.21323 8.33161 12.75377 0.022571 -0.006331 0.012196
9.40538 3.75711 15.25761 -0.020592 0.029706 0.015396
5.29377 2.11060 15.17544 0.018419 -0.055439 -0.031618
5.52290 5.01770 16.27023 -0.611326 0.096784 -0.431595
0.70693 0.14143 2.41478 -0.017013 -0.015046 0.022146
0.80354 0.27316 10.26625 -0.115351 -0.005068 -0.046105
2.94701 2.33916 6.28181 0.005408 0.007940 0.035852
2.90145 1.80955 12.92715 -0.006385 0.008044 -0.011103
1.51405 2.61122 2.51433 0.000641 0.037378 0.011317
1.53129 2.68814 9.71572 -0.030219 -0.172612 -0.068597
4.08418 4.76374 6.26957 0.020854 -0.068320 -0.005902
3.51056 4.24010 13.93038 0.048235 0.006541 0.044784
4.54227 3.00340 4.30632 0.032797 -0.020524 0.011471
4.37915 3.64663 11.25426 -0.508592 -0.674781 1.183686
2.17960 4.23687 4.54798 -0.038103 0.019960 0.020545
1.94981 3.96801 12.01898 0.019709 -0.005131 0.002382
2.61443 0.67776 8.34077 0.028359 -0.005863 -0.015257
1.48201 0.66154 14.94470 0.000935 0.008523 -0.019968
0.14594 1.40314 7.86828 -0.037918 0.026434 -0.024335
8.74538 2.23002 15.43046 -0.013059 0.012274 0.000046
0.50429 5.06347 2.56386 -0.008816 -0.017459 0.023377
0.70026 5.12930 10.09721 -0.301059 0.184935 -0.501557
3.01379 7.22496 6.27768 -0.012992 0.050521 -0.007504
3.70794 6.70563 13.25043 0.112519 -0.055204 0.079056
1.62502 7.42434 2.49227 0.003357 0.006535 0.024008
1.41301 7.57706 9.64875 -0.035012 0.138678 0.046565
4.11910 9.66193 6.27926 0.020963 -0.024342 0.025380
3.68321 9.20998 13.84604 0.005505 -0.004257 -0.009287
4.65353 7.88023 4.34164 0.015529 0.004212 0.031950
4.29534 8.47306 11.32413 0.114732 -0.066302 0.028001
2.28489 9.10392 4.49575 -0.012205 0.025467 0.034751
1.83395 8.39776 12.16928 0.020502 -0.041446 -0.016209
2.70938 5.61923 8.39061 0.068637 0.020795 -0.070949
0.28934 6.25201 7.65414 -0.015797 0.066928 -0.080842
8.93021 5.20133 15.93001 -0.029448 -0.033207 -0.026673
5.44646 9.61874 2.44216 0.012246 -0.010903 0.014207
5.61774 0.77526 10.33697 0.070294 -0.056140 0.256248
7.97477 1.89250 6.00260 -0.026258 0.024148 0.041028
7.65841 1.95500 13.02976 0.013001 0.015544 -0.004980
6.34807 2.30089 2.53032 -0.009434 0.026117 0.006984
6.42912 3.15709 9.60395 0.088229 -0.052478 0.201778
8.57548 4.32833 6.63677 -0.010805 -0.087127 -0.031929
9.02294 4.15719 13.72262 0.006200 0.010311 -0.011082
9.51132 3.20221 4.34874 0.052602 -0.032250 0.003805
9.23204 3.17467 11.40587 1.080187 -0.337155 -1.730158
6.98899 3.94268 4.55149 -0.044882 0.013018 0.014712
6.89203 4.23745 12.04837 0.012728 0.006069 -0.003296
7.40348 0.94330 8.42361 -0.097992 0.025190 0.085536
6.50603 0.96399 15.23731 -0.005369 0.030353 -0.026805
4.96210 1.80524 7.91040 0.077806 0.018112 0.094955
3.83281 1.48416 15.49683 -0.020069 -0.012267 -0.041697
5.40975 4.75821 2.47045 -0.008069 -0.002215 -0.008010
5.73783 5.63544 10.25661 -0.190022 0.061342 -0.329765
8.05979 6.77225 5.88408 -0.032562 0.040549 0.008177
8.21271 6.98797 13.70188 0.054955 0.029257 -0.044341
6.38818 7.16377 2.51243 0.009041 0.017638 0.014063
6.32809 8.08806 9.62085 -0.012819 0.127998 -0.045295
8.67768 9.19784 6.59030 0.012068 -0.022505 0.021586
8.64544 9.52652 13.90807 0.016582 -0.000969 -0.012326
9.60864 8.12604 4.27782 0.060750 -0.026671 0.023273
9.13650 8.06737 11.37972 -0.705188 0.440324 1.637674
7.09137 8.85605 4.48321 -0.051311 0.036778 0.002740
6.76611 8.82077 12.15923 0.010493 -0.003275 -0.003220
7.57319 6.05444 8.42243 -0.024111 -0.005365 -0.000789
6.50151 5.66354 15.13763 0.151342 0.016438 -0.060336
5.07830 6.63346 7.82361 0.012064 0.022429 -0.042483
4.06748 5.72867 15.91986 0.267824 -0.137466 0.080440
5.55426 3.38242 16.14030 0.094906 -0.065300 -0.014344
5.25148 2.54667 13.58043 -0.004466 -0.030566 -0.048499
8.06017 7.56373 16.35357 -0.042550 -0.049006 -0.040405
1.17941 3.57774 15.79980 0.033482 -0.002112 0.005289
1.70692 6.25037 14.78408 0.045043 0.063513 0.052406
5.95797 5.34622 17.81087 -0.172028 0.230394 0.050477
3.50420 6.78661 18.73048 0.476796 -0.253647 0.163066
1.01464 1.08523 2.51103 0.002858 -0.016376 -0.013300
1.95568 2.89529 1.69761 0.007179 -0.015400 -0.004958
0.94436 5.95778 2.56480 0.010540 0.012112 -0.011724
2.05618 7.67303 1.65822 -0.000165 -0.016155 0.001338
5.78160 0.81113 2.52924 0.002091 -0.015352 -0.027465
6.72430 2.56641 1.67514 0.000132 -0.012029 0.004156
5.78424 5.68039 2.53562 0.012829 0.019653 -0.010618
6.77779 7.41649 1.65929 0.003859 -0.018455 0.005074
5.99614 2.17710 13.05497 0.013760 -0.009167 -0.031521
0.79820 0.10844 14.51909 -0.020266 -0.007017 0.001127
7.46685 8.32874 16.26400 0.022974 -0.016192 0.011671
1.46869 2.64456 15.85329 0.014479 -0.014390 0.007187
1.26751 5.93883 15.59361 0.043239 -0.027346 0.104631
6.89507 5.25037 18.05198 -0.079701 0.045422 0.010816
4.35903 6.29836 18.74438 -0.215933 0.193040 0.288158
3.34001 6.78150 17.77574 -0.295690 0.123986 -0.322872
-----------------------------------------------------------------------------------
total drift: 0.096032 0.035605 -0.009191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1776339933 eV
energy without entropy= -847.1892298330 energy(sigma->0) = -847.18149927
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.488 2.076
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 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 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.974 0.492 2.093
31 0.623 0.965 0.486 2.074
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 2.977 0.006 4.219
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 3.003 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 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 2.990 0.006 4.229
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 2.987 0.007 4.235
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 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.196
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 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.200
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 4.188
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 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.960 0.006 4.203
95 1.232 2.992 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.244 2.953 0.011 4.208
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.011 4.216
100 1.239 2.967 0.010 4.216
101 1.253 2.928 0.016 4.196
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 0.158
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 0.153 0.006 0.000 0.159
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1067.550
User time (sec): 877.333
System time (sec): 190.217
Elapsed time (sec): 1068.534
Maximum memory used (kb): 941480.
Average memory used (kb): N/A
Minor page faults: 294236
Major page faults: 0
Voluntary context switches: 23589