./iterations/neb0_image01_iter10_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 2025.06.30 22:32:53
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 0.303 0.088 0.609- 55 1.63 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 0.329 0.589 0.618- 39 1.62 99 1.64 51 1.64 94 1.68
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 0.839 0.539- 57 1.62 55 1.63 51 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 0.352 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 1.62 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 1.63 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.561 0.516 0.694- 94 1.60 92 1.64 95 1.66 100 1.68
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 0.297 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 0.436 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 0.898 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 0.380 0.688 0.565- 14 1.63 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 14 1.63 3 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
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 0.533 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 0.426 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 0.153 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 0.842 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 0.977 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 0.582 0.647- 24 1.62 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.588 0.679- 31 1.60 10 1.68
95 0.571 0.347 0.689- 30 1.62 31 1.66
96 0.539 0.261 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.63
99 0.172 0.641 0.630- 114 0.98 10 1.64
100 0.613 0.548 0.761- 115 0.98 31 1.68
101 0.362 0.695 0.799- 116 0.93 117 1.01
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 0.272 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.98
115 0.710 0.539 0.772- 100 0.98
116 0.445 0.648 0.802- 101 0.93
117 0.336 0.699 0.758- 101 1.01
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
0.302661170 0.087787340 0.608683090
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345859520 0.344122750 0.535925170
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329384340 0.589025790 0.617880100
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.346901810 0.838927100 0.539102340
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814599730 0.120951770 0.616805090
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840004870 0.352274400 0.535864520
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817078960 0.654884140 0.649974730
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842807670 0.854789680 0.544440670
0.964860760 0.385512480 0.651296780
0.543533650 0.216597430 0.647832590
0.561320450 0.516189840 0.693584850
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297450760 0.185868850 0.551871310
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360058900 0.435664780 0.594561420
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200134990 0.407333070 0.512974650
0.268303470 0.069554680 0.356021960
0.152434820 0.067639970 0.637955630
0.014977020 0.143995640 0.335854020
0.897723490 0.228614960 0.658651050
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379723400 0.687511950 0.565018430
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378073610 0.945118120 0.591010510
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188098680 0.861946990 0.519394980
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916013660 0.533394040 0.679816300
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785950140 0.200574580 0.556188140
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925979830 0.426396930 0.585698890
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707185270 0.434738840 0.514305250
0.759774050 0.096805540 0.359557990
0.667777870 0.099402720 0.650446430
0.509230030 0.185260820 0.337651730
0.393279370 0.152774150 0.661460250
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842363780 0.716978280 0.584802090
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887133200 0.977447630 0.593702520
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694326370 0.905157800 0.518988390
0.777189760 0.621330640 0.359507640
0.667371820 0.581960010 0.646508130
0.521155360 0.680751250 0.333947090
0.418074730 0.588457980 0.679217430
0.570683380 0.346621710 0.689337820
0.538874620 0.261488320 0.579685930
0.826950620 0.776197680 0.698039440
0.120984030 0.367291050 0.674513100
0.172339120 0.641427230 0.630230650
0.612747560 0.547555490 0.760707520
0.362016620 0.695428130 0.799356110
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
0.615153590 0.223171170 0.557312490
0.082135130 0.010946280 0.619767490
0.766005000 0.854543810 0.694078740
0.150688580 0.271540300 0.676747050
0.130476940 0.609149760 0.665695370
0.709597140 0.539419830 0.772261970
0.444876290 0.648450360 0.802029130
0.335839380 0.699067550 0.757874570
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
0.30266117 0.08778734 0.60868309
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34585952 0.34412275 0.53592517
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32938434 0.58902579 0.61788010
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34690181 0.83892710 0.53910234
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81459973 0.12095177 0.61680509
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84000487 0.35227440 0.53586452
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81707896 0.65488414 0.64997473
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84280767 0.85478968 0.54444067
0.96486076 0.38551248 0.65129678
0.54353365 0.21659743 0.64783259
0.56132045 0.51618984 0.69358485
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29745076 0.18586885 0.55187131
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36005890 0.43566478 0.59456142
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20013499 0.40733307 0.51297465
0.26830347 0.06955468 0.35602196
0.15243482 0.06763997 0.63795563
0.01497702 0.14399564 0.33585402
0.89772349 0.22861496 0.65865105
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37972340 0.68751195 0.56501843
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37807361 0.94511812 0.59101051
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18809868 0.86194699 0.51939498
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91601366 0.53339404 0.67981630
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78595014 0.20057458 0.55618814
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92597983 0.42639693 0.58569889
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70718527 0.43473884 0.51430525
0.75977405 0.09680554 0.35955799
0.66777787 0.09940272 0.65044643
0.50923003 0.18526082 0.33765173
0.39327937 0.15277415 0.66146025
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84236378 0.71697828 0.58480209
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88713320 0.97744763 0.59370252
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69432637 0.90515780 0.51898839
0.77718976 0.62133064 0.35950764
0.66737182 0.58196001 0.64650813
0.52115536 0.68075125 0.33394709
0.41807473 0.58845798 0.67921743
0.57068338 0.34662171 0.68933782
0.53887462 0.26148832 0.57968593
0.82695062 0.77619768 0.69803944
0.12098403 0.36729105 0.67451310
0.17233912 0.64142723 0.63023065
0.61274756 0.54755549 0.76070752
0.36201662 0.69542813 0.79935611
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
0.61515359 0.22317117 0.55731249
0.08213513 0.01094628 0.61976749
0.76600500 0.85454381 0.69407874
0.15068858 0.27154030 0.67674705
0.13047694 0.60914976 0.66569537
0.70959714 0.53941983 0.77226197
0.44487629 0.64845036 0.80202913
0.33583938 0.69906755 0.75787457
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94922729 0.85542793 14.26003265
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37016584 3.35324220 12.55548339
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.20962641 5.73965579 14.47549726
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38032225 8.17477412 12.62991711
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93772044 1.17859275 14.45031227
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18527625 3.43267448 12.55406250
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96187885 6.38140062 15.22739998
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21258763 8.32934417 12.75498180
9.40191200 3.75655697 15.25837255
5.29636582 2.11059467 15.17721461
5.46968609 5.02991898 16.24908392
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89845539 1.81116555 12.92906445
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50852914 4.24525703 13.92919469
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95017939 3.96918378 12.01780595
2.61443487 0.67776306 8.34076855
1.48537367 0.65910551 14.94582035
0.14594088 1.40313959 7.86828051
8.74770496 2.22769733 15.43066603
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70014632 6.69933644 13.23707097
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68407024 9.20953340 13.84600510
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83289373 8.39908729 12.16821939
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92593023 5.19756221 15.92651874
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65854967 1.95446289 13.03019776
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02304378 4.15494813 13.72156617
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89103957 4.23623437 12.04897882
7.40348147 0.94330416 8.42360953
6.50704125 0.96861191 15.23845082
4.96210037 1.80524071 7.91039668
3.83224003 1.48868021 15.49647907
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20826223 6.98646579 13.70055623
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64450978 9.52456249 13.90907265
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76573833 8.82014725 12.15869392
7.57318572 6.05444458 8.42242995
6.50308457 5.67080456 15.14618559
5.07830460 6.63345802 7.82360556
4.07385395 5.73412286 15.91248860
5.56092147 3.37759286 16.14958586
5.25096674 2.54802587 13.58069647
8.05807147 7.56351858 16.35344463
1.17890710 3.57900152 15.80227706
1.67932753 6.25027219 14.76484199
5.97080830 5.33555591 17.82161235
3.52760579 6.77647424 18.72705915
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
5.99425343 2.17465130 13.05653868
0.80035099 0.10666406 14.51971443
7.46419784 8.32694834 16.26065462
1.46835774 2.64597558 15.85461333
1.27140906 5.93575019 15.59569811
6.91454160 5.25627944 18.09230631
4.33501693 6.31870781 18.78968181
3.27252639 6.81193791 17.75524291
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4229485E+04 (-0.2386209E+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 = 45817.77098306
-Hartree energ DENC = -75924.79022590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65454464
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01699047
eigenvalues EBANDS = -1936.19321899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.48500875 eV
energy without entropy = 4229.50199922 energy(sigma->0) = 4229.49067224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660338E+04 (-0.4557055E+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 = 45817.77098306
-Hartree energ DENC = -75924.79022590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65454464
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01315525
eigenvalues EBANDS = -6596.56096458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.85259113 eV
energy without entropy = -430.86574638 energy(sigma->0) = -430.85697621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125312E+03 (-0.5103318E+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 = 45817.77098306
-Hartree energ DENC = -75924.79022590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65454464
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01690481
eigenvalues EBANDS = -7109.09596127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38383826 eV
energy without entropy = -943.40074306 energy(sigma->0) = -943.38947319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1220687E+02 (-0.1216165E+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 = 45817.77098306
-Hartree energ DENC = -75924.79022590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65454464
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01657064
eigenvalues EBANDS = -7121.30249806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59070922 eV
energy without entropy = -955.60727986 energy(sigma->0) = -955.59623277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4017403E+00 (-0.4011846E+00)
number of electron 559.9999734 magnetization
augmentation part 51.8950186 magnetization
Broyden mixing:
rms(total) = 0.81238E+01 rms(broyden)= 0.81182E+01
rms(prec ) = 0.84358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -75924.79022590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65454464
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01643221
eigenvalues EBANDS = -7121.70409994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99244952 eV
energy without entropy = -956.00888173 energy(sigma->0) = -955.99792693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081760E+03 (-0.4716206E+02)
number of electron 559.9999780 magnetization
augmentation part 42.2438474 magnetization
Broyden mixing:
rms(total) = 0.37617E+01 rms(broyden)= 0.37593E+01
rms(prec ) = 0.37944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77230.89617048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.66499668
PAW double counting = 45897.61399178 -45500.98981942
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5767.70916232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.81641385 eV
energy without entropy = -847.82800971 energy(sigma->0) = -847.82027913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4671902E+00 (-0.1439154E+01)
number of electron 559.9999781 magnetization
augmentation part 41.5672812 magnetization
Broyden mixing:
rms(total) = 0.14626E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77438.27676325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.78760155
PAW double counting = 65516.35056880 -65119.39195054
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5571.31843007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34922361 eV
energy without entropy = -847.36081945 energy(sigma->0) = -847.35308889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3315324E+00 (-0.9586597E-01)
number of electron 559.9999780 magnetization
augmentation part 41.7798738 magnetization
Broyden mixing:
rms(total) = 0.59318E+00 rms(broyden)= 0.59316E+00
rms(prec ) = 0.61036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0860 1.0860 2.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77535.21373870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.76936431
PAW double counting = 75558.72119194 -75161.81965275
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5477.97460592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01769123 eV
energy without entropy = -847.02928706 energy(sigma->0) = -847.02155650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4127839E-01 (-0.4094917E-01)
number of electron 559.9999780 magnetization
augmentation part 41.7053879 magnetization
Broyden mixing:
rms(total) = 0.85541E-01 rms(broyden)= 0.85497E-01
rms(prec ) = 0.95791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5216 1.0370 1.0370 1.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77659.06996606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.67759301
PAW double counting = 83392.60167117 -82996.27363873
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.41182211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97641283 eV
energy without entropy = -846.98800867 energy(sigma->0) = -846.98027811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7016828E-02 (-0.6859821E-02)
number of electron 559.9999780 magnetization
augmentation part 41.6624408 magnetization
Broyden mixing:
rms(total) = 0.58546E-01 rms(broyden)= 0.58517E-01
rms(prec ) = 0.66566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.5564 1.6652 1.0247 1.0247 0.6687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77682.19360865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23257164
PAW double counting = 82955.44591740 -82559.08312530
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.88493464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98342966 eV
energy without entropy = -846.99502550 energy(sigma->0) = -846.98729494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1077840E-03 (-0.6426647E-03)
number of electron 559.9999780 magnetization
augmentation part 41.6761104 magnetization
Broyden mixing:
rms(total) = 0.32783E-01 rms(broyden)= 0.32779E-01
rms(prec ) = 0.41427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.4969 2.2807 1.0320 1.0320 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77692.92408094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33735569
PAW double counting = 82742.42359627 -82345.97894993
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.34120843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98353744 eV
energy without entropy = -846.99513328 energy(sigma->0) = -846.98740272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1682131E-02 (-0.6871873E-03)
number of electron 559.9999780 magnetization
augmentation part 41.6765123 magnetization
Broyden mixing:
rms(total) = 0.11510E-01 rms(broyden)= 0.11498E-01
rms(prec ) = 0.20338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.9451 2.5194 1.1460 1.1460 0.9052 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77709.85201771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47833944
PAW double counting = 82416.18053404 -82019.67003493
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.62179030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98521958 eV
energy without entropy = -846.99681541 energy(sigma->0) = -846.98908485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3202433E-02 (-0.4039716E-03)
number of electron 559.9999780 magnetization
augmentation part 41.6817520 magnetization
Broyden mixing:
rms(total) = 0.13138E-01 rms(broyden)= 0.13132E-01
rms(prec ) = 0.17262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
3.1084 2.5406 1.1445 1.1445 1.1411 1.1411 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77721.92984770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54670336
PAW double counting = 82325.96586141 -81929.40933308
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.66155589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98842201 eV
energy without entropy = -847.00001785 energy(sigma->0) = -846.99228729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3703427E-02 (-0.2547795E-03)
number of electron 559.9999780 magnetization
augmentation part 41.6806201 magnetization
Broyden mixing:
rms(total) = 0.91558E-02 rms(broyden)= 0.91479E-02
rms(prec ) = 0.12075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
3.5158 2.4029 2.2953 1.1144 1.1144 0.9200 1.0222 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77729.10097030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57518157
PAW double counting = 82371.95187645 -81975.39514209
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.52282096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99212544 eV
energy without entropy = -847.00372127 energy(sigma->0) = -846.99599071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4773143E-02 (-0.1123927E-03)
number of electron 559.9999780 magnetization
augmentation part 41.6793339 magnetization
Broyden mixing:
rms(total) = 0.34665E-02 rms(broyden)= 0.34606E-02
rms(prec ) = 0.52593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
4.7832 2.7788 2.4842 1.0714 1.0714 1.0890 1.0890 0.8840 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77737.86486938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60742465
PAW double counting = 82470.58463447 -82074.03319723
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.79064098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99689858 eV
energy without entropy = -847.00849441 energy(sigma->0) = -847.00076386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2155658E-02 (-0.4348378E-04)
number of electron 559.9999780 magnetization
augmentation part 41.6777453 magnetization
Broyden mixing:
rms(total) = 0.35259E-02 rms(broyden)= 0.35244E-02
rms(prec ) = 0.41925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
5.2771 2.8125 2.4724 0.9992 0.9992 1.1319 1.1319 1.0106 1.0106 0.9777
0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77741.96271427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61439745
PAW double counting = 82484.11608200 -82087.56968062
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.69688868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99905424 eV
energy without entropy = -847.01065007 energy(sigma->0) = -847.00291952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9846672E-03 (-0.1446592E-04)
number of electron 559.9999780 magnetization
augmentation part 41.6778123 magnetization
Broyden mixing:
rms(total) = 0.22710E-02 rms(broyden)= 0.22697E-02
rms(prec ) = 0.27595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
5.6371 2.8147 2.4581 1.3624 1.3624 1.2863 1.0453 1.0453 0.8965 0.8965
0.9897 0.9897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77743.04753675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61067666
PAW double counting = 82469.65109497 -82073.10555232
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.60847135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00003890 eV
energy without entropy = -847.01163474 energy(sigma->0) = -847.00390418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.7463495E-03 (-0.2763483E-05)
number of electron 559.9999780 magnetization
augmentation part 41.6780629 magnetization
Broyden mixing:
rms(total) = 0.12223E-02 rms(broyden)= 0.12220E-02
rms(prec ) = 0.15902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
6.9050 3.2161 2.5423 2.4340 0.9648 0.9648 1.1717 1.1717 0.8669 1.0282
1.0282 0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77743.77073564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60699831
PAW double counting = 82458.50320236 -82061.95848028
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.88151990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00078525 eV
energy without entropy = -847.01238109 energy(sigma->0) = -847.00465053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.4987042E-03 (-0.3236975E-05)
number of electron 559.9999780 magnetization
augmentation part 41.6784192 magnetization
Broyden mixing:
rms(total) = 0.71824E-03 rms(broyden)= 0.71770E-03
rms(prec ) = 0.86751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
7.0779 3.3919 2.6326 2.4749 1.2652 1.2652 0.9906 0.9906 1.0290 1.0290
0.8850 0.8850 1.1246 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77744.42430681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60409458
PAW double counting = 82452.47239536 -82055.92848160
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.22473537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00128396 eV
energy without entropy = -847.01287979 energy(sigma->0) = -847.00514924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1047032E-03 (-0.3129830E-05)
number of electron 559.9999780 magnetization
augmentation part 41.6782248 magnetization
Broyden mixing:
rms(total) = 0.65781E-03 rms(broyden)= 0.65668E-03
rms(prec ) = 0.72776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
7.3961 3.5536 2.8108 2.4728 1.2494 1.2494 0.9891 0.9891 1.1359 1.1359
0.9438 0.8739 0.8739 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77744.56114604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60685140
PAW double counting = 82453.01627900 -82056.47213149
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.09099142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00138866 eV
energy without entropy = -847.01298450 energy(sigma->0) = -847.00525394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3001673E-04 (-0.3824918E-06)
number of electron 559.9999780 magnetization
augmentation part 41.6783596 magnetization
Broyden mixing:
rms(total) = 0.57272E-03 rms(broyden)= 0.57267E-03
rms(prec ) = 0.61607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
7.3967 3.7342 2.8315 2.4620 1.5112 1.3110 1.3110 1.0527 1.0527 0.8494
0.9003 0.9003 0.9672 0.9672 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77744.61348780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60652231
PAW double counting = 82452.48841830 -82055.94329959
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.03932177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00141868 eV
energy without entropy = -847.01301451 energy(sigma->0) = -847.00528396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1754033E-04 (-0.1967295E-06)
number of electron 559.9999780 magnetization
augmentation part 41.6783568 magnetization
Broyden mixing:
rms(total) = 0.27667E-03 rms(broyden)= 0.27656E-03
rms(prec ) = 0.30864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
7.8997 4.6289 2.9318 2.4826 2.1922 1.2729 1.2729 0.9994 0.9994 1.0333
1.0188 0.8792 0.8792 1.0076 1.0076 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77744.64785177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60726639
PAW double counting = 82454.36884374 -82057.82321867
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.00622580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00143622 eV
energy without entropy = -847.01303205 energy(sigma->0) = -847.00530150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7692128E-05 (-0.1427844E-06)
number of electron 559.9999780 magnetization
augmentation part 41.6783568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.77098306
-Hartree energ DENC = -77744.70317684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60784204
PAW double counting = 82455.15609857 -82058.61019607
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.95176150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00144391 eV
energy without entropy = -847.01303975 energy(sigma->0) = -847.00530919
--------------------------------------------------------------------------------------------------------
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 -90.3085 2 -90.3005 3 -90.2698 4 -89.9478 5 -90.0625
6 -90.2179 7 -90.4481 8 -90.1808 9 -90.2404 10 -90.3741
11 -89.9188 12 -90.4411 13 -90.2049 14 -90.3888 15 -90.4605
16 -90.2803 17 -91.1813 18 -89.9637 19 -90.4000 20 -90.1889
21 -90.4585 22 -90.2440 23 -90.1705 24 -90.5900 25 -89.9414
26 -90.5908 27 -90.1824 28 -91.1855 29 -90.7655 30 -90.6678
31 -90.5371 32 -75.4325 33 -76.3126 34 -76.1502 35 -76.0307
36 -76.4477 37 -76.1257 38 -76.1415 39 -75.9736 40 -76.0572
41 -76.2504 42 -76.0651 43 -75.7241 44 -76.1983 45 -76.3223
46 -76.1960 47 -76.7337 48 -75.4622 49 -75.9662 50 -76.1008
51 -76.2203 52 -76.4125 53 -76.2176 54 -76.1582 55 -76.2640
56 -76.0442 57 -76.3745 58 -76.0442 59 -76.3994 60 -76.1191
61 -76.0708 62 -76.4682 63 -75.4642 64 -76.5224 65 -76.1314
66 -76.9264 67 -76.5024 68 -76.4328 69 -76.1146 70 -76.5767
71 -76.0671 72 -76.3649 73 -76.0522 74 -76.5379 75 -76.2744
76 -76.7897 77 -76.2925 78 -76.4109 79 -75.4912 80 -76.1137
81 -76.0856 82 -76.4790 83 -76.4839 84 -76.2485 85 -76.1579
86 -76.9324 87 -76.0422 88 -76.5277 89 -76.0340 90 -76.4882
91 -76.1785 92 -76.1799 93 -76.1895 94 -76.5598 95 -76.5033
96 -76.5973 97 -76.2543 98 -76.3981 99 -76.1746 100 -76.1222
101 -74.8088 102 -38.9201 103 -40.6566 104 -38.9559 105 -40.6053
106 -38.9374 107 -40.7077 108 -38.9665 109 -40.6859 110 -40.5040
111 -40.3258 112 -40.5292 113 -40.2973 114 -40.2256 115 -40.2945
116 -39.3565 117 -38.5566
E-fermi : -1.3192 XC(G=0): -6.1534 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.2800 2.00000
251 -3.2422 2.00000
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253 -3.1976 2.00000
254 -3.1805 2.00000
255 -3.1773 2.00000
256 -3.1482 2.00000
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258 -3.1017 2.00000
259 -3.0980 2.00000
260 -3.0776 2.00000
261 -3.0534 2.00000
262 -3.0342 2.00000
263 -3.0212 2.00000
264 -3.0060 2.00000
265 -2.9937 2.00000
266 -2.9673 2.00000
267 -2.9518 2.00000
268 -2.9264 2.00000
269 -2.8707 2.00000
270 -2.8421 2.00000
271 -2.8103 2.00000
272 -2.7635 2.00000
273 -2.7255 2.00000
274 -2.6921 2.00000
275 -2.6579 2.00000
276 -2.5559 2.00000
277 -2.4977 2.00000
278 -2.4749 2.00000
279 -2.4199 2.00000
280 -1.4876 1.99998
281 2.5522 -0.00000
282 3.1400 -0.00000
283 3.6265 -0.00000
284 3.9771 -0.00000
285 4.3828 0.00000
286 4.4688 0.00000
287 4.4986 0.00000
288 4.5783 0.00000
289 4.6105 0.00000
290 4.7706 0.00000
291 4.8450 0.00000
292 5.0425 0.00000
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294 5.1966 0.00000
295 5.2387 0.00000
296 5.2876 0.00000
297 5.3527 0.00000
298 5.3665 0.00000
299 5.4140 0.00000
300 5.4818 0.00000
301 5.5788 0.00000
302 5.6304 0.00000
303 5.7081 0.00000
304 5.7221 0.00000
305 5.8553 0.00000
306 5.9068 0.00000
307 5.9649 0.00000
308 6.0258 0.00000
309 6.0642 0.00000
310 6.1150 0.00000
311 6.1861 0.00000
312 6.2233 0.00000
313 6.2505 0.00000
314 6.2741 0.00000
315 6.3262 0.00000
316 6.3432 0.00000
317 6.3758 0.00000
318 6.4063 0.00000
319 6.4370 0.00000
320 6.5026 0.00000
321 6.5300 0.00000
322 6.5467 0.00000
323 6.5778 0.00000
324 6.5804 0.00000
325 6.6357 0.00000
326 6.6504 0.00000
327 6.6608 0.00000
328 6.7477 0.00000
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330 6.7979 0.00000
331 6.8233 0.00000
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333 6.8517 0.00000
334 6.8727 0.00000
335 6.8998 0.00000
336 6.9264 0.00000
337 6.9779 0.00000
338 7.0050 0.00000
339 7.0534 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9538 2.00000
3 -21.8038 2.00000
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5 -21.6430 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -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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0.074 -0.041 -0.119 0.023 5.975 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
-0.033 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 57496.28892 57432.91533-69111.62186 -98.67974 415.22353 -145.51368
Hartree 67422.12104 67137.66186-56814.97317 -0.89006 449.71425 -103.70056
E(xc) -2610.83500 -2609.28759 -2610.79026 0.57543 -0.17092 -0.27960
Local ************************118022.95515 99.68408 -884.55284 222.90407
n-local -799.44764 -795.84064 -782.04142 -11.24638 -4.41098 0.12742
augment 335.30756 332.29740 329.72371 1.21387 1.62193 1.65111
Kinetic 10529.56909 10479.87391 10437.81702 15.93532 24.63121 22.42778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3805734 -24.5990587 -45.3336415 6.5925258 2.0561795 -2.3834689
in kB -11.7979710 -17.7172663 -32.6511761 4.7482116 1.4809461 -1.7166735
external PRESSURE = -20.7221378 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.111E+02 0.733E+02 -.444E+01 -.102E+02 -.732E+02 -.446E+00 -.736E+00 -.456E-01 -.198E-04 -.113E-03 -.271E-03
0.229E+01 0.782E+01 0.231E+03 -.245E+01 -.761E+01 -.231E+03 0.767E-01 -.258E+00 -.308E+00 -.104E-04 -.513E-04 0.171E-03
0.433E+02 0.568E+02 -.459E+03 -.434E+02 -.577E+02 0.458E+03 0.907E-01 0.890E+00 0.138E-01 0.558E-05 -.307E-03 0.374E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.112E-03 -.103E-03 0.209E-03
0.189E+02 0.622E+00 -.772E+02 -.161E+02 0.797E+00 0.778E+02 -.295E+01 -.894E+00 -.120E+01 -.104E-03 -.762E-04 -.499E-03
0.813E+01 0.291E+00 0.375E+03 -.795E+01 -.109E+00 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.730E-04 -.419E-04 0.408E-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 0.253E-04 0.195E-04 0.904E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.152E-04 -.852E-04 0.504E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.709E-05 0.253E-04 0.426E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.778E-05 0.578E-04 -.448E-04
-.349E+02 0.381E+02 -.272E+02 0.407E+02 -.410E+02 0.228E+02 -.584E+01 0.290E+01 0.435E+01 -.215E-04 -.458E-04 0.216E-04
0.459E+02 0.541E+02 -.966E+02 -.518E+02 -.587E+02 0.933E+02 0.581E+01 0.460E+01 0.334E+01 -.155E-04 -.113E-03 0.610E-04
0.475E+02 -.760E+02 -.145E+03 -.525E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.528E+00 -.968E-04 -.211E-05 0.137E-03
-.262E+02 0.752E+02 -.163E+03 0.288E+02 -.830E+02 0.164E+03 -.260E+01 0.774E+01 -.556E+00 0.529E-04 -.691E-04 0.263E-03
0.288E+02 -.279E+01 -.205E+03 -.324E+02 0.328E+00 0.211E+03 0.360E+01 0.251E+01 -.690E+01 0.136E-04 0.529E-04 0.362E-03
-.858E+02 0.603E+01 -.164E+03 0.926E+02 -.656E+01 0.166E+03 -.751E+01 0.546E+00 -.243E+01 -.767E-04 0.721E-04 0.115E-03
-.604E+02 0.275E+02 -.122E+03 0.711E+02 -.335E+02 0.123E+03 -.845E+01 0.474E+01 -.969E+00 -.166E-03 0.841E-04 0.920E-04
0.380E+02 -.250E+02 -.578E+02 -.394E+02 0.252E+02 0.522E+02 0.210E+01 -.398E+00 0.705E+01 -.361E-04 0.480E-04 0.278E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.214E+02 0.965E+02 -.341E-12 0.103E-12 0.296E-11 0.141E+03 0.214E+02 -.966E+02 -.601E-03 0.603E-03 0.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.005579 0.076815 0.069959
3.65212 1.18156 7.18930 -0.084471 -0.052994 -0.086037
2.94923 0.85543 14.26003 -0.038661 -0.035675 -0.072757
0.98910 3.84707 3.50002 -0.007121 -0.018085 -0.037180
0.92085 3.69558 10.83033 -0.107537 0.525116 -0.614514
3.43530 3.58730 5.34971 -0.010618 0.012218 -0.088666
3.37017 3.35324 12.55548 0.060362 0.079720 0.110828
1.26609 6.12413 8.94221 -0.115601 -0.247527 0.229166
3.70954 6.05660 7.17783 -0.030193 0.002207 0.031683
3.20963 5.73966 14.47550 0.013161 0.007318 -0.118739
1.11662 8.70475 3.42756 0.000650 -0.008929 -0.044996
0.87078 8.50959 10.85368 0.297781 -0.167241 -0.088965
3.51474 8.46827 5.34655 -0.019806 -0.031178 -0.097929
3.38032 8.17477 12.62992 0.076123 -0.197940 0.067180
6.09869 1.66134 9.05363 0.038897 -0.038222 -0.232911
8.48284 0.93746 7.21389 0.068986 -0.035943 -0.117748
7.93772 1.17859 14.45031 0.051562 0.005525 -0.043198
5.82459 3.56938 3.47336 0.044469 -0.008055 -0.018817
5.85726 4.11193 10.79327 -0.242048 0.854881 -0.177358
8.26296 3.36034 5.36980 0.008803 0.067245 -0.092368
8.18528 3.43267 12.55406 -0.003879 0.020888 -0.019366
6.17059 6.58832 9.01652 -0.058229 -0.083493 0.102817
8.54518 5.86533 7.14066 0.070446 0.014165 0.010855
7.96188 6.38140 15.22740 -0.051533 -0.063571 -0.039092
5.89578 8.44666 3.45139 0.049877 -0.008752 -0.001792
5.76001 8.98597 10.84576 0.404119 -0.645882 0.548363
8.36136 8.25931 5.29831 0.010700 0.004190 -0.111431
8.21259 8.32934 12.75498 0.007572 0.004647 -0.002747
9.40191 3.75656 15.25837 0.008543 0.010988 0.017313
5.29637 2.11059 15.17721 -0.006354 0.121222 0.025122
5.46969 5.02992 16.24908 2.118731 -0.605804 1.078809
0.70693 0.14143 2.41478 -0.016672 -0.015576 0.023404
0.80354 0.27316 10.26625 -0.108922 -0.001411 -0.048786
2.94701 2.33916 6.28181 0.005367 0.006502 0.038452
2.89846 1.81117 12.92906 -0.002631 -0.055910 0.003869
1.51405 2.61122 2.51433 0.000631 0.037772 0.012660
1.53129 2.68814 9.71572 -0.022908 -0.171281 -0.063300
4.08418 4.76374 6.26957 0.020794 -0.067522 -0.004005
3.50853 4.24526 13.92919 0.030810 -0.068193 0.013565
4.54227 3.00340 4.30632 0.031527 -0.020616 0.013745
4.37915 3.64663 11.25426 -0.513425 -0.684756 1.152069
2.17960 4.23687 4.54798 -0.037006 0.019866 0.022498
1.95018 3.96918 12.01781 0.008816 -0.002543 0.003521
2.61443 0.67776 8.34077 0.028087 -0.005773 -0.011757
1.48537 0.65911 14.94582 -0.041219 -0.017196 -0.013741
0.14594 1.40314 7.86828 -0.034960 0.027233 -0.021679
8.74770 2.22770 15.43067 -0.007092 -0.001259 -0.005016
0.50429 5.06347 2.56386 -0.008438 -0.017577 0.024593
0.70026 5.12930 10.09721 -0.297662 0.185371 -0.502631
3.01379 7.22496 6.27768 -0.013034 0.049775 -0.005581
3.70015 6.69934 13.23707 0.047517 0.131337 0.154825
1.62502 7.42434 2.49227 0.003446 0.006791 0.024955
1.41301 7.57706 9.64875 -0.029531 0.141852 0.052129
4.11910 9.66193 6.27926 0.020799 -0.023034 0.027777
3.68407 9.20953 13.84601 -0.001255 0.046140 0.027684
4.65353 7.88023 4.34164 0.014398 0.004217 0.034017
4.29534 8.47306 11.32413 0.132357 -0.034140 -0.025611
2.28489 9.10392 4.49575 -0.011112 0.025439 0.036679
1.83289 8.39909 12.16822 -0.002857 -0.010786 0.003731
2.70938 5.61923 8.39061 0.068346 0.020652 -0.068991
0.28934 6.25201 7.65414 -0.013707 0.067505 -0.078780
8.92593 5.19756 15.92652 0.041824 0.015345 0.027705
5.44646 9.61874 2.44216 0.012160 -0.011563 0.015754
5.61774 0.77526 10.33697 0.062647 -0.056504 0.257922
7.97477 1.89250 6.00260 -0.025898 0.023241 0.042755
7.65855 1.95446 13.03020 0.002694 -0.023436 0.018986
6.34807 2.30089 2.53032 -0.009691 0.026633 0.008780
6.42912 3.15709 9.60395 0.082357 -0.054279 0.199844
8.57548 4.32833 6.63677 -0.010335 -0.086464 -0.030570
9.02304 4.15495 13.72157 0.040071 0.010383 0.019206
9.51132 3.20221 4.34874 0.052044 -0.032443 0.005443
9.23204 3.17467 11.40587 1.084053 -0.336442 -1.734273
6.98899 3.94268 4.55149 -0.043877 0.012955 0.016715
6.89104 4.23623 12.04898 0.022381 -0.002791 -0.012240
7.40348 0.94330 8.42361 -0.099443 0.025387 0.086836
6.50704 0.96861 15.23845 -0.014538 -0.073053 -0.010299
4.96210 1.80524 7.91040 0.077038 0.017877 0.096610
3.83224 1.48868 15.49648 0.006067 -0.036554 0.002688
5.40975 4.75821 2.47045 -0.008176 -0.002422 -0.006396
5.73783 5.63544 10.25661 -0.194580 0.057395 -0.328942
8.05979 6.77225 5.88408 -0.032204 0.040038 0.009508
8.20826 6.98647 13.70056 0.082299 0.007705 0.007602
6.38818 7.16377 2.51243 0.008836 0.018199 0.015440
6.32809 8.08806 9.62085 -0.020922 0.128206 -0.045801
8.67768 9.19784 6.59030 0.012521 -0.021442 0.023297
8.64451 9.52456 13.90907 0.004824 0.038111 0.002536
9.60864 8.12604 4.27782 0.060269 -0.026806 0.024776
9.13650 8.06737 11.37972 -0.697822 0.439797 1.639661
7.09137 8.85605 4.48321 -0.050362 0.036750 0.004541
6.76574 8.82015 12.15869 0.007996 0.001506 -0.004768
7.57319 6.05444 8.42243 -0.024873 -0.004910 -0.000278
6.50308 5.67080 15.14619 -0.273969 -0.121490 -0.035252
5.07830 6.63346 7.82361 0.011529 0.022611 -0.041663
4.07385 5.73412 15.91249 -1.276806 0.459790 -0.380854
5.56092 3.37759 16.14959 -0.123962 0.250001 -0.170562
5.25097 2.54803 13.58070 -0.034828 -0.044053 -0.017871
8.05807 7.56352 16.35344 0.035227 0.036823 0.016286
1.17891 3.57900 15.80228 -0.011011 0.017610 -0.019819
1.67933 6.25027 14.76484 0.307326 -0.094191 0.345771
5.97081 5.33556 17.82161 -0.267943 0.136232 -0.595250
3.52761 6.77647 18.72706 -2.907836 1.530045 -1.147596
1.01464 1.08523 2.51103 0.002896 -0.016152 -0.013733
1.95568 2.89529 1.69761 0.007267 -0.015440 -0.005578
0.94436 5.95778 2.56480 0.010503 0.012027 -0.012044
2.05618 7.67303 1.65822 -0.000113 -0.016102 0.001090
5.78160 0.81113 2.52924 0.002299 -0.014923 -0.028030
6.72430 2.56641 1.67514 0.000166 -0.012019 0.003004
5.78424 5.68039 2.53562 0.012970 0.019594 -0.011120
6.77779 7.41649 1.65929 0.003986 -0.018553 0.004322
5.99425 2.17465 13.05654 0.028770 -0.001740 -0.049618
0.80035 0.10666 14.51971 -0.000780 0.016231 0.011065
7.46420 8.32695 16.26065 0.012091 -0.000092 0.021821
1.46836 2.64598 15.85461 0.013673 -0.018574 0.010420
1.27141 5.93575 15.59570 0.025445 0.049283 -0.081577
6.91454 5.25628 18.09231 -0.701366 0.024004 -0.449931
4.33502 6.31871 18.78968 2.209891 -1.249314 -0.177249
3.27253 6.81194 17.75524 0.676438 -0.212761 1.465151
-----------------------------------------------------------------------------------
total drift: 0.087229 0.033078 -0.005005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0014439097 eV
energy without entropy= -847.0130397461 energy(sigma->0) = -847.00530919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.115
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 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.958 0.480 2.059
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
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 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
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 1.940
29 0.623 0.959 0.477 2.060
30 0.628 0.975 0.492 2.095
31 0.620 0.957 0.482 2.059
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 1.236 2.977 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 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
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 2.962 0.006 4.204
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 1.235 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
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 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 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 2.973 0.005 4.207
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 2.949 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 1.238 2.986 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.980 0.006 4.223
95 1.234 2.982 0.005 4.220
96 1.244 2.985 0.010 4.239
97 1.244 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.246 2.951 0.011 4.208
100 1.235 2.948 0.009 4.192
101 1.246 2.950 0.015 4.212
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 0.155
114 0.150 0.006 0.000 0.156
115 0.147 0.005 0.000 0.153
116 0.169 0.007 0.001 0.177
117 0.147 0.005 0.000 0.152
--------------------------------------------------
tot 108.12 239.29 16.10 363.52
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1039.052
User time (sec): 846.242
System time (sec): 192.810
Elapsed time (sec): 1041.119
Maximum memory used (kb): 941724.
Average memory used (kb): N/A
Minor page faults: 310722
Major page faults: 0
Voluntary context switches: 22687