./iterations/neb0_image01_iter7_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 21:32:31
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 1.62 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 1.59 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 1.63 43 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 0.328 0.589 0.617- 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- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.58 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 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.563 0.516 0.694- 92 1.62 94 1.65 95 1.65 100 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 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 0.435 0.594- 10 1.62 7 1.63
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 1.59 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.067 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.228 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 1.62 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- 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- 12 1.63 14 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 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 1.58 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 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.394 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 0.843 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 0.977 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- 31 1.62 24 1.62
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.416 0.590 0.679- 31 1.65 10 1.68
95 0.571 0.347 0.689- 30 1.62 31 1.65
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 0.675- 113 0.98 29 1.62
99 0.171 0.641 0.630- 114 0.97 10 1.64
100 0.612 0.548 0.760- 115 0.98 31 1.65
101 0.357 0.698 0.798- 117 0.95 116 1.04
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 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.708 0.540 0.773- 100 0.98
116 0.449 0.647 0.804- 101 1.04
117 0.331 0.701 0.759- 101 0.95
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
0.302744110 0.087727100 0.608625240
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345941960 0.344315410 0.536078340
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.328314240 0.589020660 0.617398700
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347052460 0.838606630 0.539168020
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814662070 0.120867800 0.616771000
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840062840 0.352281240 0.535886500
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816706040 0.654740860 0.649855590
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842837020 0.854698040 0.544462700
0.964957300 0.385469690 0.651323300
0.543536800 0.217239870 0.647861210
0.563274550 0.515649600 0.693787560
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297188570 0.185870400 0.551913160
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360190380 0.435227860 0.594384260
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200187020 0.407361510 0.512905770
0.268303470 0.069554680 0.356021960
0.152469390 0.067445230 0.637965020
0.014977020 0.143995640 0.335854020
0.897805050 0.228491550 0.658678200
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379760480 0.687955120 0.564812860
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378119450 0.945228400 0.591029410
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188122260 0.861884900 0.519347080
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915534910 0.533329420 0.679732260
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786003860 0.200526950 0.556227920
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926136520 0.426312450 0.585737150
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707235330 0.434639500 0.514296660
0.759774050 0.096805540 0.359557990
0.667639360 0.099631520 0.650450870
0.509230030 0.185260820 0.337651730
0.393626370 0.153098390 0.661463030
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842528270 0.716785320 0.584895990
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887148600 0.977433750 0.593720330
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694432070 0.905113220 0.518975640
0.777189760 0.621330640 0.359507640
0.666914280 0.581979310 0.647053660
0.521155360 0.680751250 0.333947090
0.415747410 0.589996550 0.678985650
0.571013320 0.346737160 0.689354540
0.538837890 0.261162240 0.579729280
0.826798900 0.776033700 0.698009630
0.120819450 0.367342670 0.674543110
0.171292560 0.641486700 0.630235170
0.612320110 0.547748520 0.759909830
0.357145160 0.697954370 0.797544940
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
0.615075050 0.223000900 0.557256060
0.082184020 0.010820010 0.619792430
0.765904930 0.854401190 0.694016450
0.150726380 0.271613840 0.676802440
0.130926960 0.608968850 0.665820400
0.708034790 0.540152270 0.772799780
0.449460450 0.646810530 0.804069720
0.331246360 0.701397900 0.758619110
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
0.30274411 0.08772710 0.60862524
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34594196 0.34431541 0.53607834
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32831424 0.58902066 0.61739870
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34705246 0.83860663 0.53916802
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81466207 0.12086780 0.61677100
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84006284 0.35228124 0.53588650
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81670604 0.65474086 0.64985559
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84283702 0.85469804 0.54446270
0.96495730 0.38546969 0.65132330
0.54353680 0.21723987 0.64786121
0.56327455 0.51564960 0.69378756
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29718857 0.18587040 0.55191316
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36019038 0.43522786 0.59438426
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20018702 0.40736151 0.51290577
0.26830347 0.06955468 0.35602196
0.15246939 0.06744523 0.63796502
0.01497702 0.14399564 0.33585402
0.89780505 0.22849155 0.65867820
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37976048 0.68795512 0.56481286
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37811945 0.94522840 0.59102941
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18812226 0.86188490 0.51934708
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91553491 0.53332942 0.67973226
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78600386 0.20052695 0.55622792
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92613652 0.42631245 0.58573715
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70723533 0.43463950 0.51429666
0.75977405 0.09680554 0.35955799
0.66763936 0.09963152 0.65045087
0.50923003 0.18526082 0.33765173
0.39362637 0.15309839 0.66146303
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84252827 0.71678532 0.58489599
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88714860 0.97743375 0.59372033
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69443207 0.90511322 0.51897564
0.77718976 0.62133064 0.35950764
0.66691428 0.58197931 0.64705366
0.52115536 0.68075125 0.33394709
0.41574741 0.58999655 0.67898565
0.57101332 0.34673716 0.68935454
0.53883789 0.26116224 0.57972928
0.82679890 0.77603370 0.69800963
0.12081945 0.36734267 0.67454311
0.17129256 0.64148670 0.63023517
0.61232011 0.54774852 0.75990983
0.35714516 0.69795437 0.79754494
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
0.61507505 0.22300090 0.55725606
0.08218402 0.01082001 0.61979243
0.76590493 0.85440119 0.69401645
0.15072638 0.27161384 0.67680244
0.13092696 0.60896885 0.66582040
0.70803479 0.54015227 0.77279978
0.44946045 0.64681053 0.80406972
0.33124636 0.70139790 0.75861911
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.95003549 0.85484094 14.25867736
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37096916 3.35511954 12.55907180
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.19919902 5.73960580 14.46421918
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38179023 8.17165136 12.63145584
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93832790 1.17777452 14.44951362
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18584113 3.43274113 12.55457744
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.95824500 6.38000446 15.22460881
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21287363 8.32845121 12.75549791
9.40285272 3.75614001 15.25899385
5.29639651 2.11685481 15.17788511
5.48872746 5.02465471 16.25383294
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89590053 1.81118066 12.93004490
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50981032 4.24099954 13.92504424
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95068638 3.96946091 12.01619225
2.61443487 0.67776306 8.34076855
1.48571053 0.65720790 14.94604034
0.14594088 1.40313959 7.86828051
8.74849970 2.22649478 15.43130209
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70050764 6.70365483 13.23225494
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68451692 9.21060800 13.84644789
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83312350 8.39848227 12.16709720
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92126513 5.19693253 15.92454987
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65907313 1.95399877 13.03112972
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02457061 4.15412493 13.72246251
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89152737 4.23526637 12.04877758
7.40348147 0.94330416 8.42360953
6.50569157 0.97084141 15.23855484
4.96210037 1.80524071 7.91039668
3.83562131 1.49183970 15.49654420
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20986507 6.98458553 13.70275609
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64465985 9.52442724 13.90948990
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76676831 8.81971285 12.15839522
7.57318572 6.05444458 8.42242995
6.49862616 5.67099263 15.15896609
5.07830460 6.63345802 7.82360556
4.05117580 5.74911518 15.90705853
5.56413651 3.37871784 16.14997757
5.25060883 2.54484844 13.58171206
8.05659306 7.56192070 16.35274625
1.17730338 3.57950453 15.80298013
1.66912952 6.25085168 14.76494789
5.96664309 5.33743686 17.80292433
3.48013673 6.80109073 18.68462764
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
5.99348811 2.17299213 13.05521665
0.80082739 0.10543364 14.52029872
7.46322273 8.32555860 16.25919531
1.46872608 2.64669217 15.85591099
1.27579419 5.93398734 15.59862727
6.89931756 5.26341657 18.10490595
4.37968645 6.30272878 18.83748810
3.22777053 6.83464558 17.77268575
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
Maximum index for augmentation-charges 1363 (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) : 0.4228605E+04 (-0.2386090E+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 = 45842.09384306
-Hartree energ DENC = -75950.73328405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58071352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01752740
eigenvalues EBANDS = -1935.37896977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.60469177 eV
energy without entropy = 4228.62221917 energy(sigma->0) = 4228.61053424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659416E+04 (-0.4556100E+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 = 45842.09384306
-Hartree energ DENC = -75950.73328405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58071352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01401691
eigenvalues EBANDS = -6594.82616377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.81095793 eV
energy without entropy = -430.82497484 energy(sigma->0) = -430.81563023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5125008E+03 (-0.5102978E+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 = 45842.09384306
-Hartree energ DENC = -75950.73328405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58071352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162614
eigenvalues EBANDS = -7107.32453932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.31172425 eV
energy without entropy = -943.32335039 energy(sigma->0) = -943.31559963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1221002E+02 (-0.1216494E+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 = 45842.09384306
-Hartree energ DENC = -75950.73328405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58071352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161727
eigenvalues EBANDS = -7119.53455417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52174796 eV
energy without entropy = -955.53336524 energy(sigma->0) = -955.52562039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4023527E+00 (-0.4018124E+00)
number of electron 559.9999715 magnetization
augmentation part 51.8908621 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+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 = 45842.09384306
-Hartree energ DENC = -75950.73328405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58071352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161628
eigenvalues EBANDS = -7119.93690586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.92410065 eV
energy without entropy = -955.93571693 energy(sigma->0) = -955.92797274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081437E+03 (-0.4716746E+02)
number of electron 559.9999767 magnetization
augmentation part 42.2411265 magnetization
Broyden mixing:
rms(total) = 0.37610E+01 rms(broyden)= 0.37587E+01
rms(prec ) = 0.37937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77257.29711376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.56976822
PAW double counting = 45902.06502209 -45505.44440547
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5765.49624607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.78036513 eV
energy without entropy = -847.79196095 energy(sigma->0) = -847.78423040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4589727E+00 (-0.1442066E+01)
number of electron 559.9999769 magnetization
augmentation part 41.5629979 magnetization
Broyden mixing:
rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01
rms(prec ) = 0.14907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77465.54386348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.68047067
PAW double counting = 65525.56745550 -65128.61645513
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5568.23160985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32139240 eV
energy without entropy = -847.33298824 energy(sigma->0) = -847.32525768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3352248E+00 (-0.9715752E-01)
number of electron 559.9999767 magnetization
augmentation part 41.7784433 magnetization
Broyden mixing:
rms(total) = 0.59264E+00 rms(broyden)= 0.59262E+00
rms(prec ) = 0.60994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
1.0857 1.0857 2.4959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77563.07270161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.64524437
PAW double counting = 75572.36452062 -75175.46694782
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5474.27889308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98616762 eV
energy without entropy = -846.99776346 energy(sigma->0) = -846.99003290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4452712E-01 (-0.4148070E-01)
number of electron 559.9999767 magnetization
augmentation part 41.7017101 magnetization
Broyden mixing:
rms(total) = 0.85655E-01 rms(broyden)= 0.85610E-01
rms(prec ) = 0.96291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.5250 1.0342 1.0342 1.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77687.71193408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54484660
PAW double counting = 83386.47931044 -82990.16237918
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5354.91409417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94164050 eV
energy without entropy = -846.95323634 energy(sigma->0) = -846.94550578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6280890E-02 (-0.6684187E-02)
number of electron 559.9999768 magnetization
augmentation part 41.6613341 magnetization
Broyden mixing:
rms(total) = 0.59257E-01 rms(broyden)= 0.59230E-01
rms(prec ) = 0.67595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
2.5579 1.6344 1.0197 1.0197 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77711.11037152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10394989
PAW double counting = 82992.38445042 -82596.03114110
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5332.11741898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94792139 eV
energy without entropy = -846.95951723 energy(sigma->0) = -846.95178667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2749078E-03 (-0.6380583E-03)
number of electron 559.9999768 magnetization
augmentation part 41.6739186 magnetization
Broyden mixing:
rms(total) = 0.32964E-01 rms(broyden)= 0.32961E-01
rms(prec ) = 0.42013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.5068 2.2822 1.0278 1.0278 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77722.31134671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21228974
PAW double counting = 82771.30386805 -82374.86937889
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5321.10568856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94764648 eV
energy without entropy = -846.95924232 energy(sigma->0) = -846.95151176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1170968E-02 (-0.6963174E-03)
number of electron 559.9999768 magnetization
augmentation part 41.6743392 magnetization
Broyden mixing:
rms(total) = 0.11545E-01 rms(broyden)= 0.11533E-01
rms(prec ) = 0.20750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.9585 2.5187 1.1495 1.1495 0.9159 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77740.06839503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35869724
PAW double counting = 82435.59213053 -82039.08849840
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5303.56536169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94881745 eV
energy without entropy = -846.96041329 energy(sigma->0) = -846.95268273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3108796E-02 (-0.4327779E-03)
number of electron 559.9999768 magnetization
augmentation part 41.6792127 magnetization
Broyden mixing:
rms(total) = 0.13319E-01 rms(broyden)= 0.13313E-01
rms(prec ) = 0.17532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.1250 2.5408 1.1409 1.1409 1.1529 1.1529 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77752.83410918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43024250
PAW double counting = 82344.67075965 -81948.12209291
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.91933619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95192624 eV
energy without entropy = -846.96352208 energy(sigma->0) = -846.95579152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3828853E-02 (-0.2630688E-03)
number of electron 559.9999768 magnetization
augmentation part 41.6779971 magnetization
Broyden mixing:
rms(total) = 0.92512E-02 rms(broyden)= 0.92432E-02
rms(prec ) = 0.12196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6140
3.5083 2.3766 2.3766 1.1439 1.1439 0.9125 1.0287 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77760.36238262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45863267
PAW double counting = 82392.84608865 -81996.29920426
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.42149944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95575510 eV
energy without entropy = -846.96735094 energy(sigma->0) = -846.95962038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.5022764E-02 (-0.1279758E-03)
number of electron 559.9999768 magnetization
augmentation part 41.6762970 magnetization
Broyden mixing:
rms(total) = 0.38305E-02 rms(broyden)= 0.38242E-02
rms(prec ) = 0.54531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
4.8997 2.7737 2.4863 1.0858 1.0858 1.0889 1.0889 0.9233 0.9233 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77769.54398669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49229654
PAW double counting = 82495.47471963 -82098.93511116
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.27130607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96077786 eV
energy without entropy = -846.97237370 energy(sigma->0) = -846.96464314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2045434E-02 (-0.4122648E-04)
number of electron 559.9999768 magnetization
augmentation part 41.6750051 magnetization
Broyden mixing:
rms(total) = 0.37382E-02 rms(broyden)= 0.37369E-02
rms(prec ) = 0.43783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
5.3014 2.8111 2.4715 0.9975 0.9975 1.1388 1.1388 1.0191 1.0191 0.8496
0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77773.49966699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49776600
PAW double counting = 82503.89555161 -82107.35979684
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.31928697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96282330 eV
energy without entropy = -846.97441914 energy(sigma->0) = -846.96668858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9248050E-03 (-0.1726777E-04)
number of electron 559.9999768 magnetization
augmentation part 41.6751556 magnetization
Broyden mixing:
rms(total) = 0.24260E-02 rms(broyden)= 0.24245E-02
rms(prec ) = 0.29181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7263
5.6696 2.8025 2.4660 1.3667 1.3667 1.1786 1.0531 1.0531 0.8897 0.8897
0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77774.40420530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49318866
PAW double counting = 82489.92008235 -82093.38482155
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.41060216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96374810 eV
energy without entropy = -846.97534394 energy(sigma->0) = -846.96761338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7533770E-03 (-0.2748408E-05)
number of electron 559.9999768 magnetization
augmentation part 41.6754088 magnetization
Broyden mixing:
rms(total) = 0.12808E-02 rms(broyden)= 0.12805E-02
rms(prec ) = 0.16688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
6.9004 3.2215 2.5149 2.4361 0.9542 0.9542 1.1706 1.1706 0.9951 0.9951
1.0271 1.0271 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77775.13577922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48984812
PAW double counting = 82479.58289264 -82083.04819585
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.67587705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96450148 eV
energy without entropy = -846.97609732 energy(sigma->0) = -846.96836676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5535454E-03 (-0.3608866E-05)
number of electron 559.9999768 magnetization
augmentation part 41.6757350 magnetization
Broyden mixing:
rms(total) = 0.77825E-03 rms(broyden)= 0.77774E-03
rms(prec ) = 0.92942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
7.0767 3.3637 2.6051 2.4617 1.3056 1.3056 0.9841 0.9841 1.0339 1.0339
0.8781 0.8781 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77775.81377717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48646367
PAW double counting = 82472.78488970 -82076.25095743
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.99428370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96505502 eV
energy without entropy = -846.97665086 energy(sigma->0) = -846.96892030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1101133E-03 (-0.3501703E-05)
number of electron 559.9999768 magnetization
augmentation part 41.6755141 magnetization
Broyden mixing:
rms(total) = 0.67255E-03 rms(broyden)= 0.67129E-03
rms(prec ) = 0.74644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8199
7.3467 3.5022 2.7705 2.4752 1.2615 1.2615 0.9877 0.9877 1.1174 1.1174
0.9012 0.8645 0.8645 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77775.95629035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48958069
PAW double counting = 82473.72660750 -82077.19235342
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.85531945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96516514 eV
energy without entropy = -846.97676098 energy(sigma->0) = -846.96903042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2933093E-04 (-0.4336298E-06)
number of electron 559.9999768 magnetization
augmentation part 41.6756651 magnetization
Broyden mixing:
rms(total) = 0.58129E-03 rms(broyden)= 0.58124E-03
rms(prec ) = 0.62856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
7.3241 3.6142 2.7869 2.4614 1.3567 1.3567 1.2354 1.0468 1.0468 0.8570
0.9174 0.9174 0.9809 0.9809 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77775.99894751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48898643
PAW double counting = 82472.84667913 -82076.31154871
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.81297370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96519447 eV
energy without entropy = -846.97679031 energy(sigma->0) = -846.96905975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1697978E-04 (-0.1755284E-06)
number of electron 559.9999768 magnetization
augmentation part 41.6756727 magnetization
Broyden mixing:
rms(total) = 0.32715E-03 rms(broyden)= 0.32707E-03
rms(prec ) = 0.36415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
7.9043 4.5780 2.9137 2.4897 2.0519 1.2977 1.2977 1.0739 1.0085 1.0085
0.9641 0.8786 0.8786 1.0053 1.0053 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77776.02575160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48961064
PAW double counting = 82474.24932959 -82077.71385304
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.78715693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96521145 eV
energy without entropy = -846.97680729 energy(sigma->0) = -846.96907673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1217653E-04 (-0.1719458E-06)
number of electron 559.9999768 magnetization
augmentation part 41.6756595 magnetization
Broyden mixing:
rms(total) = 0.14205E-03 rms(broyden)= 0.14190E-03
rms(prec ) = 0.16402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8863
7.9883 4.7058 2.9010 2.4713 2.3101 1.3215 1.3215 1.0255 1.0255 0.9874
0.9874 1.0628 1.0628 1.0895 1.0683 0.8493 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77776.09525086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49026751
PAW double counting = 82475.11100397 -82078.57514730
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.71870685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96522362 eV
energy without entropy = -846.97681946 energy(sigma->0) = -846.96908890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2457338E-05 (-0.7725637E-07)
number of electron 559.9999768 magnetization
augmentation part 41.6756595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45842.09384306
-Hartree energ DENC = -77776.11885703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49054357
PAW double counting = 82475.65138452 -82079.11560820
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5267.69529883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96522608 eV
energy without entropy = -846.97682192 energy(sigma->0) = -846.96909136
--------------------------------------------------------------------------------------------------------
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 -90.2918 2 -90.2918 3 -90.2364 4 -89.9520 5 -90.0392
6 -90.2161 7 -90.4089 8 -90.1653 9 -90.2324 10 -90.2948
11 -89.9230 12 -90.4162 13 -90.2031 14 -90.3513 15 -90.4470
16 -90.2721 17 -91.1554 18 -89.9692 19 -90.3827 20 -90.1873
21 -90.4478 22 -90.2318 23 -90.1630 24 -90.5963 25 -89.9468
26 -90.5726 27 -90.1809 28 -91.1878 29 -90.7442 30 -90.6415
31 -90.5333 32 -75.4391 33 -76.2920 34 -76.1448 35 -75.9940
36 -76.4551 37 -76.1047 38 -76.1366 39 -75.9725 40 -76.0591
41 -76.2185 42 -76.0662 43 -75.6957 44 -76.1850 45 -76.2844
46 -76.1841 47 -76.7070 48 -75.4692 49 -75.9476 50 -76.0957
51 -76.2251 52 -76.4202 53 -76.1972 54 -76.1531 55 -76.2287
56 -76.0460 57 -76.3408 58 -76.0452 59 -76.3596 60 -76.1067
61 -76.0600 62 -76.4503 63 -75.4724 64 -76.5060 65 -76.1269
66 -76.9106 67 -76.5114 68 -76.4172 69 -76.1093 70 -76.5643
71 -76.0685 72 -76.3480 73 -76.0539 74 -76.5305 75 -76.2632
76 -76.7403 77 -76.2816 78 -76.3696 79 -75.5005 80 -76.1004
81 -76.0817 82 -76.4969 83 -76.4937 84 -76.2332 85 -76.1525
86 -76.9213 87 -76.0437 88 -76.5142 89 -76.0358 90 -76.4762
91 -76.1683 92 -76.2494 93 -76.1796 94 -76.2742 95 -76.5567
96 -76.5858 97 -76.2378 98 -76.3847 99 -76.1164 100 -76.2886
101 -74.7020 102 -38.9270 103 -40.6656 104 -38.9633 105 -40.6148
106 -38.9458 107 -40.7185 108 -38.9762 109 -40.6979 110 -40.4877
111 -40.2999 112 -40.5125 113 -40.2772 114 -40.2101 115 -40.4693
116 -38.1128 117 -39.1828
E-fermi : -1.2122 XC(G=0): -6.1542 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8474 2.00000
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265 -2.9748 2.00000
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270 -2.8269 2.00000
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274 -2.6833 2.00000
275 -2.6491 2.00000
276 -2.5622 2.00000
277 -2.5014 2.00000
278 -2.4498 2.00000
279 -2.4245 2.00000
280 -1.3805 1.99994
281 2.5696 -0.00000
282 3.1342 -0.00000
283 3.6196 -0.00000
284 3.9795 -0.00000
285 4.3937 0.00000
286 4.4545 0.00000
287 4.4845 0.00000
288 4.5937 0.00000
289 4.6058 0.00000
290 4.7953 0.00000
291 4.8513 0.00000
292 5.0486 0.00000
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294 5.2002 0.00000
295 5.2405 0.00000
296 5.2980 0.00000
297 5.3543 0.00000
298 5.3795 0.00000
299 5.4297 0.00000
300 5.4864 0.00000
301 5.5775 0.00000
302 5.6564 0.00000
303 5.7048 0.00000
304 5.7364 0.00000
305 5.8568 0.00000
306 5.9046 0.00000
307 5.9855 0.00000
308 6.0275 0.00000
309 6.0590 0.00000
310 6.1067 0.00000
311 6.1928 0.00000
312 6.2242 0.00000
313 6.2516 0.00000
314 6.2866 0.00000
315 6.3385 0.00000
316 6.3449 0.00000
317 6.3820 0.00000
318 6.4112 0.00000
319 6.4430 0.00000
320 6.5026 0.00000
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324 6.5915 0.00000
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333 6.8648 0.00000
334 6.8833 0.00000
335 6.9026 0.00000
336 6.9169 0.00000
337 6.9976 0.00000
338 7.0096 0.00000
339 7.0813 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9310 2.00000
3 -21.7899 2.00000
4 -21.6815 2.00000
5 -21.6391 2.00000
6 -21.5724 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
19.208 26.804 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.074 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.016 -0.010 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-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 57511.02869 57468.67188-69137.79516 -83.69568 411.19477 -140.31396
Hartree 67461.31992 67178.59949-56863.71727 1.15736 447.09790 -101.28979
E(xc) -2610.67390 -2609.17578 -2610.70689 0.54575 -0.19174 -0.22607
Local ************************118102.85658 86.23137 -878.44036 217.27085
n-local -799.43662 -795.11142 -781.52133 -11.06270 -4.27198 -0.37876
augment 335.48357 332.27560 329.59152 1.09716 1.65685 1.56737
Kinetic 10529.65188 10478.76887 10436.63503 15.43170 25.47243 20.56580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5027587 -25.3645259 -41.0603230 9.7049554 2.5178615 -2.8045599
in kB -15.4871821 -18.2685877 -29.5733543 6.9899130 1.8134687 -2.0199608
external PRESSURE = -21.1097080 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
-----------------------------------------------------------------------------------------------
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0.884E+02 -.947E+02 -.678E+03 -.108E+03 0.111E+03 0.715E+03 0.215E+02 -.167E+02 -.342E+02 -.714E-03 0.507E-03 0.639E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.203E-05 -.615E-04 -.347E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.251E-04 -.506E-04 -.394E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.373E-05 -.272E-04 -.102E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.111E-04 0.418E-04 -.112E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.983E-05 -.479E-04 -.462E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.127E-04 -.675E-04 0.306E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.334E-04 -.322E-04 0.279E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.118E-04 0.454E-04 -.290E-04
-.348E+02 0.379E+02 -.270E+02 0.407E+02 -.408E+02 0.226E+02 -.582E+01 0.288E+01 0.436E+01 -.220E-04 -.370E-04 0.449E-04
0.460E+02 0.541E+02 -.966E+02 -.519E+02 -.587E+02 0.933E+02 0.583E+01 0.460E+01 0.335E+01 0.166E-04 -.589E-04 0.936E-04
0.476E+02 -.762E+02 -.145E+03 -.525E+02 0.828E+02 0.145E+03 0.499E+01 -.661E+01 0.536E+00 -.252E-05 -.639E-04 0.124E-03
-.264E+02 0.752E+02 -.164E+03 0.290E+02 -.829E+02 0.164E+03 -.261E+01 0.773E+01 -.559E+00 0.328E-04 -.492E-04 0.213E-03
0.283E+02 -.225E+01 -.205E+03 -.318E+02 -.293E+00 0.212E+03 0.352E+01 0.256E+01 -.702E+01 -.118E-05 0.411E-04 0.293E-03
-.851E+02 0.551E+01 -.166E+03 0.920E+02 -.599E+01 0.168E+03 -.749E+01 0.507E+00 -.270E+01 -.180E-04 0.586E-04 0.711E-04
-.500E+02 0.209E+02 -.126E+03 0.534E+02 -.228E+02 0.126E+03 -.563E+01 0.307E+01 -.129E+01 -.132E-03 0.704E-04 0.603E-04
0.400E+02 -.246E+02 -.516E+02 -.424E+02 0.247E+02 0.416E+02 0.273E+01 -.508E+00 0.867E+01 -.552E-04 0.605E-04 0.201E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.216E+02 0.985E+02 0.121E-12 0.817E-13 0.824E-12 0.136E+03 0.216E+02 -.985E+02 -.105E-02 0.372E-03 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.006751 0.079411 0.084939
3.65212 1.18156 7.18930 -0.085644 -0.052817 -0.073031
2.95004 0.85484 14.25868 -0.038653 0.015200 0.044561
0.98910 3.84707 3.50002 -0.007081 -0.018566 -0.026210
0.92085 3.69558 10.83033 -0.103317 0.518683 -0.623765
3.43530 3.58730 5.34971 -0.010913 0.011901 -0.076513
3.37097 3.35512 12.55907 0.008457 -0.104340 -0.141630
1.26609 6.12413 8.94221 -0.115752 -0.243733 0.242371
3.70954 6.05660 7.17783 -0.031368 0.002429 0.043509
3.19920 5.73961 14.46422 0.182420 -0.005057 0.220664
1.11662 8.70475 3.42756 0.000426 -0.008115 -0.034286
0.87078 8.50959 10.85368 0.319191 -0.165042 -0.082403
3.51474 8.46827 5.34655 -0.020185 -0.030741 -0.085854
3.38179 8.17165 12.63146 -0.010209 0.088120 -0.052552
6.09869 1.66134 9.05363 0.037307 -0.036066 -0.223461
8.48284 0.93746 7.21389 0.071661 -0.034170 -0.106208
7.93833 1.17777 14.44951 -0.008060 0.024711 0.040553
5.82459 3.56938 3.47336 0.044360 -0.009158 -0.005639
5.85726 4.11193 10.79327 -0.262906 0.843205 -0.176707
8.26296 3.36034 5.36980 0.009611 0.065936 -0.080588
8.18584 3.43274 12.55458 0.013502 -0.008604 -0.012629
6.17059 6.58832 9.01652 -0.059295 -0.079315 0.109856
8.54518 5.86533 7.14066 0.073653 0.015652 0.021248
7.95824 6.38000 15.22461 0.067149 -0.012122 0.069769
5.89578 8.44666 3.45139 0.049476 -0.007453 0.011100
5.76001 8.98597 10.84576 0.384646 -0.651429 0.557272
8.36136 8.25931 5.29831 0.011541 0.003530 -0.099661
8.21287 8.32845 12.75550 0.021106 0.014983 -0.007094
9.40285 3.75614 15.25899 -0.053069 0.007124 0.012863
5.29640 2.11685 15.17789 0.029159 -0.107342 -0.031362
5.48873 5.02465 16.25383 0.209817 -0.052832 0.463234
0.70693 0.14143 2.41478 -0.016951 -0.014433 0.019620
0.80354 0.27316 10.26625 -0.113366 0.001632 -0.056161
2.94701 2.33916 6.28181 0.005545 0.009917 0.032115
2.89590 1.81118 12.93004 0.018367 -0.000884 -0.030957
1.51405 2.61122 2.51433 0.001181 0.036996 0.008847
1.53129 2.68814 9.71572 -0.026601 -0.176138 -0.072120
4.08418 4.76374 6.26957 0.020775 -0.070138 -0.009911
3.50981 4.24100 13.92504 0.005227 0.157246 0.171494
4.54227 3.00340 4.30632 0.034821 -0.020025 0.007313
4.37915 3.64663 11.25426 -0.511057 -0.686065 1.174023
2.17960 4.23687 4.54798 -0.039737 0.020406 0.016628
1.95069 3.96946 12.01619 0.035234 0.001370 0.035549
2.61443 0.67776 8.34077 0.031476 -0.005571 -0.019055
1.48571 0.65721 14.94604 0.011484 0.013476 -0.003338
0.14594 1.40314 7.86828 -0.039643 0.026679 -0.029049
8.74850 2.22649 15.43130 -0.006550 0.011021 -0.014580
0.50429 5.06347 2.56386 -0.008846 -0.015999 0.020189
0.70026 5.12930 10.09721 -0.302239 0.190489 -0.510300
3.01379 7.22496 6.27768 -0.012790 0.052735 -0.011523
3.70051 6.70365 13.23225 0.021622 -0.142829 0.221566
1.62502 7.42434 2.49227 0.004240 0.005269 0.020932
1.41301 7.57706 9.64875 -0.033021 0.135492 0.039850
4.11910 9.66193 6.27926 0.020928 -0.026018 0.021587
3.68452 9.21061 13.84645 0.015800 -0.028991 -0.020744
4.65353 7.88023 4.34164 0.017671 0.004313 0.027528
4.29534 8.47306 11.32413 0.146222 -0.027358 -0.019533
2.28489 9.10392 4.49575 -0.013718 0.025656 0.030814
1.83312 8.39848 12.16710 0.040980 -0.015360 0.034389
2.70938 5.61923 8.39061 0.071704 0.020896 -0.075463
0.28934 6.25201 7.65414 -0.017923 0.066883 -0.085719
8.92127 5.19693 15.92455 0.037598 -0.020575 0.042802
5.44646 9.61874 2.44216 0.012037 -0.010444 0.010916
5.61774 0.77526 10.33697 0.067764 -0.054502 0.255681
7.97477 1.89250 6.00260 -0.026579 0.026315 0.036887
7.65907 1.95400 13.03113 0.004477 0.013033 -0.023089
6.34807 2.30089 2.53032 -0.009365 0.025838 0.004298
6.42912 3.15709 9.60395 0.085472 -0.054851 0.195358
8.57548 4.32833 6.63677 -0.011229 -0.088862 -0.036206
9.02457 4.15412 13.72246 0.016543 0.008143 -0.023938
9.51132 3.20221 4.34874 0.054624 -0.031414 -0.000152
9.23204 3.17467 11.40587 1.078692 -0.335068 -1.730394
6.98899 3.94268 4.55149 -0.047271 0.013661 0.010179
6.89153 4.23527 12.04878 0.018420 0.010749 0.000301
7.40348 0.94330 8.42361 -0.097276 0.024788 0.081713
6.50569 0.97084 15.23855 0.030114 -0.048850 -0.024946
4.96210 1.80524 7.91040 0.075365 0.017449 0.091403
3.83562 1.49184 15.49654 -0.109183 -0.072322 -0.035222
5.40975 4.75821 2.47045 -0.008465 -0.000209 -0.012498
5.73783 5.63544 10.25661 -0.189375 0.059449 -0.328341
8.05979 6.77225 5.88408 -0.032934 0.042693 0.003949
8.20987 6.98459 13.70276 0.041857 0.040830 -0.076524
6.38818 7.16377 2.51243 0.009153 0.016170 0.010171
6.32809 8.08806 9.62085 -0.017349 0.125321 -0.051250
8.67768 9.19784 6.59030 0.011772 -0.024270 0.017155
8.64466 9.52443 13.90949 0.005853 -0.009587 -0.016268
9.60864 8.12604 4.27782 0.062870 -0.026123 0.019201
9.13650 8.06737 11.37972 -0.711208 0.429919 1.655593
7.09137 8.85605 4.48321 -0.053615 0.036991 -0.001780
6.76677 8.81971 12.15840 0.004167 -0.004770 0.002122
7.57319 6.05444 8.42243 -0.023245 -0.005624 -0.004630
6.49863 5.67099 15.15897 0.010751 0.024437 -0.399560
5.07830 6.63346 7.82361 0.010020 0.021943 -0.046081
4.05118 5.74912 15.90706 -0.035291 -0.192361 -0.146334
5.56414 3.37872 16.14998 -0.081171 0.218847 -0.110244
5.25061 2.54485 13.58171 -0.018216 0.005442 -0.105610
8.05659 7.56192 16.35275 0.020165 0.013775 -0.004380
1.17730 3.57950 15.80298 0.053712 -0.003771 0.004188
1.66913 6.25085 14.76495 0.372053 -0.080135 0.108547
5.96664 5.33744 17.80292 -0.104371 0.234578 0.077109
3.48014 6.80109 18.68463 1.904587 -0.789557 2.601107
1.01464 1.08523 2.51103 0.002876 -0.016370 -0.012804
1.95568 2.89529 1.69761 0.007071 -0.015421 -0.004059
0.94436 5.95778 2.56480 0.010388 0.011970 -0.010839
2.05618 7.67303 1.65822 -0.000509 -0.015385 0.002700
5.78160 0.81113 2.52924 0.002271 -0.015113 -0.026881
6.72430 2.56641 1.67514 0.000552 -0.012086 0.005014
5.78424 5.68039 2.53562 0.012996 0.019525 -0.009330
6.77779 7.41649 1.65929 0.004593 -0.017707 0.006884
5.99349 2.17299 13.05522 0.018445 0.002428 -0.023516
0.80083 0.10543 14.52030 -0.011620 -0.000442 -0.000553
7.46322 8.32556 16.25920 0.007029 0.009706 0.022330
1.46873 2.64669 15.85591 0.009085 -0.000463 0.008944
1.27579 5.93399 15.59863 -0.017785 0.015618 0.028785
6.89932 5.26342 18.10491 -0.628214 0.017278 -0.447279
4.37969 6.30273 18.83749 -2.250982 1.185449 -1.159673
3.22777 6.83465 17.77269 0.327266 -0.340711 -1.337293
-----------------------------------------------------------------------------------
total drift: 0.084799 0.010967 -0.001088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9652260812 eV
energy without entropy= -846.9768219220 energy(sigma->0) = -846.96909136
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.473 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.956 0.478 2.055
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.123
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.472 2.039
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 0.898 0.438 1.937
29 0.624 0.960 0.478 2.062
30 0.628 0.978 0.495 2.101
31 0.619 0.956 0.482 2.057
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
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 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 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 2.961 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 1.235 2.988 0.006 4.229
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 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 1.238 2.994 0.006 4.239
93 1.231 3.007 0.005 4.242
94 1.238 2.958 0.006 4.202
95 1.234 2.986 0.005 4.225
96 1.244 2.987 0.010 4.240
97 1.244 2.955 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.246 2.953 0.011 4.209
100 1.234 2.962 0.009 4.205
101 1.242 2.930 0.013 4.186
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.147 0.005 0.000 0.153
116 0.136 0.004 0.000 0.140
117 0.163 0.007 0.000 0.170
--------------------------------------------------
tot 108.10 239.29 16.11 363.50
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1064.149
User time (sec): 869.917
System time (sec): 194.233
Elapsed time (sec): 1066.308
Maximum memory used (kb): 943332.
Average memory used (kb): N/A
Minor page faults: 301763
Major page faults: 0
Voluntary context switches: 24057