iterations/neb0_image01_iter83_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 04:35:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 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 0.332 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 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 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 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 0.296 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 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 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.946 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 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.533 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 0.202 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 0.928 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 0.847 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.889 0.979 0.593- 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.67
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.679- 31 1.63 10 1.66
95 0.574 0.346 0.687- 30 1.62 31 1.65
96 0.538 0.258 0.578- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.557 0.757- 115 0.97 31 1.64
101 0.365 0.693 0.801- 116 0.98 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.012 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.676- 98 0.98
114 0.137 0.609 0.668- 99 0.97
115 0.701 0.542 0.770- 100 0.97
116 0.454 0.647 0.802- 101 0.98
117 0.347 0.693 0.760- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301508400 0.087936370 0.608143690
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345851840 0.343841140 0.535839760
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332192360 0.588425580 0.618105280
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347629220 0.837825860 0.539293990
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815190580 0.121457280 0.616646870
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840539930 0.353459770 0.535910020
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818895920 0.653880020 0.649111310
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843632230 0.855608270 0.544339220
0.966055710 0.385747440 0.651231730
0.543911890 0.215064600 0.646769150
0.567152380 0.514487720 0.691770750
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296003920 0.185658030 0.551279920
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360907690 0.434924310 0.594291620
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200307270 0.407749930 0.512908250
0.268303470 0.069554680 0.356021960
0.151199890 0.068595210 0.637478150
0.014977020 0.143995640 0.335854020
0.896969290 0.229599910 0.658758450
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383801140 0.688682760 0.566198570
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377172480 0.945627290 0.590777480
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188507950 0.858638780 0.519273710
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917370910 0.533305800 0.680004110
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786439430 0.201794210 0.556273580
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927574290 0.427219010 0.585599770
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707472440 0.435245630 0.514246580
0.759774050 0.096805540 0.359557990
0.667919310 0.097418700 0.649718950
0.509230030 0.185260820 0.337651730
0.393113860 0.153002570 0.660841720
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846557460 0.717897550 0.584615360
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888570870 0.978660440 0.593321860
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694696180 0.905236560 0.519036810
0.777189760 0.621330640 0.359507640
0.670292470 0.578070770 0.643539890
0.521155360 0.680751250 0.333947090
0.419358930 0.586615670 0.678734350
0.573986140 0.346119540 0.687494450
0.537826690 0.257549140 0.578426090
0.825789020 0.773787730 0.697905080
0.122258820 0.366460800 0.673995330
0.178291650 0.643734820 0.633290370
0.607573440 0.557011380 0.757359640
0.365329610 0.693020970 0.800650330
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
0.616087140 0.222874150 0.556128240
0.080738310 0.011522750 0.619591430
0.766832870 0.853634530 0.694196050
0.151418870 0.270511720 0.676454210
0.137046360 0.609216530 0.668345760
0.701358160 0.542155640 0.769902010
0.454286820 0.646901290 0.801982500
0.346914630 0.693014620 0.759572330
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
0.30150840 0.08793637 0.60814369
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34585184 0.34384114 0.53583976
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33219236 0.58842558 0.61810528
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34762922 0.83782586 0.53929399
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81519058 0.12145728 0.61664687
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84053993 0.35345977 0.53591002
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81889592 0.65388002 0.64911131
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84363223 0.85560827 0.54433922
0.96605571 0.38574744 0.65123173
0.54391189 0.21506460 0.64676915
0.56715238 0.51448772 0.69177075
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29600392 0.18565803 0.55127992
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36090769 0.43492431 0.59429162
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030727 0.40774993 0.51290825
0.26830347 0.06955468 0.35602196
0.15119989 0.06859521 0.63747815
0.01497702 0.14399564 0.33585402
0.89696929 0.22959991 0.65875845
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38380114 0.68868276 0.56619857
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37717248 0.94562729 0.59077748
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18850795 0.85863878 0.51927371
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91737091 0.53330580 0.68000411
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78643943 0.20179421 0.55627358
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92757429 0.42721901 0.58559977
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70747244 0.43524563 0.51424658
0.75977405 0.09680554 0.35955799
0.66791931 0.09741870 0.64971895
0.50923003 0.18526082 0.33765173
0.39311386 0.15300257 0.66084172
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84655746 0.71789755 0.58461536
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88857087 0.97866044 0.59332186
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69469618 0.90523656 0.51903681
0.77718976 0.62133064 0.35950764
0.67029247 0.57807077 0.64353989
0.52115536 0.68075125 0.33394709
0.41935893 0.58661567 0.67873435
0.57398614 0.34611954 0.68749445
0.53782669 0.25754914 0.57842609
0.82578902 0.77378773 0.69790508
0.12225882 0.36646080 0.67399533
0.17829165 0.64373482 0.63329037
0.60757344 0.55701138 0.75735964
0.36532961 0.69302097 0.80065033
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
0.61608714 0.22287415 0.55612824
0.08073831 0.01152275 0.61959143
0.76683287 0.85363453 0.69419605
0.15141887 0.27051172 0.67645421
0.13704636 0.60921653 0.66834576
0.70135816 0.54215564 0.76990201
0.45428682 0.64690129 0.80198250
0.34691463 0.69301462 0.75957233
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93799433 0.85688013 14.24739576
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37009100 3.35049810 12.55348243
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23698866 5.73380715 14.48077271
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38741036 8.16404328 12.63440702
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94347787 1.18351860 14.44660554
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19049005 3.44422511 12.55512846
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97958389 6.37161616 15.20717206
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22062241 8.33732078 12.75260506
9.41355598 3.75884649 15.25684858
5.30005151 2.09565828 15.15230068
5.52651428 5.01333298 16.20658376
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88435692 1.80911125 12.91520956
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51680002 4.23804165 13.92287390
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95185814 3.97324580 12.01625035
2.61443487 0.67776306 8.34076855
1.47334011 0.66841368 14.93463411
0.14594088 1.40313959 7.86828051
8.74035579 2.23729500 15.43318216
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73988112 6.71074519 13.26471891
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67528934 9.21449491 13.84054575
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83688179 8.36685104 12.16537831
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93915571 5.19670237 15.93091869
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66331747 1.96634736 13.03219942
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03858071 4.16295874 13.71924402
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89383785 4.24117270 12.04760432
7.40348147 0.94330416 8.42360953
6.50841949 0.94927899 15.22140765
4.96210037 1.80524071 7.91039668
3.83062725 1.49090600 15.48198835
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24912679 6.99542345 13.69618158
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65851890 9.53638050 13.90015467
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76934188 8.82091472 12.15982829
7.57318572 6.05444458 8.42242995
6.53154432 5.63290657 15.07664661
5.07830460 6.63345802 7.82360556
4.08636761 5.71617081 15.90117116
5.59310462 3.37269956 16.10639998
5.24075537 2.50964124 13.55118134
8.04675246 7.54003525 16.35029688
1.19132906 3.57091130 15.79014691
1.73733089 6.27275808 14.83652414
5.92039002 5.42769713 17.74317929
3.55988863 6.75301810 18.75737972
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00335024 2.17175704 13.02879445
0.78673993 0.11228136 14.51558975
7.47226487 8.31808802 16.26340292
1.47547392 2.63595276 15.84775277
1.33542359 5.93640082 15.65779059
6.83425835 5.28293805 18.03701792
4.42671615 6.30361318 18.78858938
3.38044717 6.75295622 17.79501748
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1356 (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) : 0.4232627E+04 (-0.2386418E+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 = 46048.22725876
-Hartree energ DENC = -76152.64901911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87201926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00572870
eigenvalues EBANDS = -1935.87706605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.62738058 eV
energy without entropy = 4232.63310928 energy(sigma->0) = 4232.62929014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663232E+04 (-0.4560454E+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 = 46048.22725876
-Hartree energ DENC = -76152.64901911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87201926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02536427
eigenvalues EBANDS = -6599.14046875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.60492916 eV
energy without entropy = -430.63029343 energy(sigma->0) = -430.61338392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129075E+03 (-0.5106830E+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 = 46048.22725876
-Hartree energ DENC = -76152.64901911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87201926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201211
eigenvalues EBANDS = -7112.03457459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51238716 eV
energy without entropy = -943.52439927 energy(sigma->0) = -943.51639119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219861E+02 (-0.1215365E+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 = 46048.22725876
-Hartree energ DENC = -76152.64901911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87201926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195787
eigenvalues EBANDS = -7124.23312686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71099367 eV
energy without entropy = -955.72295154 energy(sigma->0) = -955.71497962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4008267E+00 (-0.4002958E+00)
number of electron 559.9999806 magnetization
augmentation part 51.8843552 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -76152.64901911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87201926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194411
eigenvalues EBANDS = -7124.63393979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11182036 eV
energy without entropy = -956.12376447 energy(sigma->0) = -956.11580173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080492E+03 (-0.4708214E+02)
number of electron 559.9999831 magnetization
augmentation part 42.2425758 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77457.85370075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84222595
PAW double counting = 45925.38939810 -45528.75579823
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.64073720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06258656 eV
energy without entropy = -848.07418237 energy(sigma->0) = -848.06645183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4656703E+00 (-0.1441948E+01)
number of electron 559.9999832 magnetization
augmentation part 41.5619249 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77666.48024003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01268749
PAW double counting = 65606.08992288 -65209.12677381
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.04853837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59691626 eV
energy without entropy = -847.60851210 energy(sigma->0) = -847.60078154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3384942E+00 (-0.9631025E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7767172 magnetization
Broyden mixing:
rms(total) = 0.59254E+00 rms(broyden)= 0.59252E+00
rms(prec ) = 0.60984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77763.74000962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98796391
PAW double counting = 75668.74314697 -75271.83190749
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.37364138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25842201 eV
energy without entropy = -847.27001786 energy(sigma->0) = -847.26228729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4709632E-01 (-0.4113050E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7013317 magnetization
Broyden mixing:
rms(total) = 0.85561E-01 rms(broyden)= 0.85516E-01
rms(prec ) = 0.96192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5226 1.0367 1.0367 1.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77888.08181543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90193116
PAW double counting = 83509.65283064 -83113.31706608
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.32323158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21132569 eV
energy without entropy = -847.22292154 energy(sigma->0) = -847.21519098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.6392918E-02 (-0.6988744E-02)
number of electron 559.9999832 magnetization
augmentation part 41.6588030 magnetization
Broyden mixing:
rms(total) = 0.59052E-01 rms(broyden)= 0.59024E-01
rms(prec ) = 0.67352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.5557 1.6571 1.0254 1.0254 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77911.31595200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45698639
PAW double counting = 83083.53326333 -82687.16113200
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.68690993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21771861 eV
energy without entropy = -847.22931446 energy(sigma->0) = -847.22158389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1477535E-03 (-0.6356432E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6720204 magnetization
Broyden mixing:
rms(total) = 0.33175E-01 rms(broyden)= 0.33172E-01
rms(prec ) = 0.42134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
2.5010 2.2732 1.0295 1.0295 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77922.16838928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56166295
PAW double counting = 82868.81999053 -82472.36594605
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.02091461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21757086 eV
energy without entropy = -847.22916671 energy(sigma->0) = -847.22143614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1506886E-02 (-0.7096626E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6726339 magnetization
Broyden mixing:
rms(total) = 0.11682E-01 rms(broyden)= 0.11670E-01
rms(prec ) = 0.20768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
2.9631 2.5201 1.1491 1.1491 0.9073 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77939.47415955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70393770
PAW double counting = 82541.88362635 -82145.36095817
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.92754968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21907774 eV
energy without entropy = -847.23067359 energy(sigma->0) = -847.22294303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3411612E-02 (-0.4400419E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6777265 magnetization
Broyden mixing:
rms(total) = 0.13497E-01 rms(broyden)= 0.13491E-01
rms(prec ) = 0.17615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.1358 2.5400 1.1415 1.1415 1.1488 1.1488 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77952.03736651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77431553
PAW double counting = 82449.22408508 -82052.65431248
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.48523659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22248936 eV
energy without entropy = -847.23408520 energy(sigma->0) = -847.22635464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3985775E-02 (-0.2753096E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6767903 magnetization
Broyden mixing:
rms(total) = 0.94112E-02 rms(broyden)= 0.94031E-02
rms(prec ) = 0.12301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6040
3.5037 2.4321 2.2581 1.1374 1.1374 0.9015 1.0283 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77959.25344323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80098193
PAW double counting = 82497.88798630 -82101.31889891
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.29912683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22647513 eV
energy without entropy = -847.23807098 energy(sigma->0) = -847.23034041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4991122E-02 (-0.1243117E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6748952 magnetization
Broyden mixing:
rms(total) = 0.36591E-02 rms(broyden)= 0.36528E-02
rms(prec ) = 0.54073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
4.8612 2.7810 2.4849 1.0776 1.0776 1.0885 1.0885 0.9234 0.9234 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77967.99631601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83425327
PAW double counting = 82599.31398042 -82202.75271203
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.58669751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23146625 eV
energy without entropy = -847.24306210 energy(sigma->0) = -847.23533154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2188112E-02 (-0.4044040E-04)
number of electron 559.9999832 magnetization
augmentation part 41.6735380 magnetization
Broyden mixing:
rms(total) = 0.37040E-02 rms(broyden)= 0.37027E-02
rms(prec ) = 0.43587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
5.3484 2.8264 2.4706 1.0196 1.0196 1.2040 1.0206 1.0206 1.1097 0.9649
0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77972.06158444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83940954
PAW double counting = 82612.88122703 -82216.32419784
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.52453426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23365437 eV
energy without entropy = -847.24525021 energy(sigma->0) = -847.23751965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1034623E-02 (-0.1938313E-04)
number of electron 559.9999832 magnetization
augmentation part 41.6737276 magnetization
Broyden mixing:
rms(total) = 0.25272E-02 rms(broyden)= 0.25256E-02
rms(prec ) = 0.29963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
5.6584 2.8249 2.4580 1.3496 1.3496 1.2446 1.0551 1.0551 0.8779 0.8779
0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77973.10148391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83446721
PAW double counting = 82597.16734770 -82200.61082545
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.48022014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23468899 eV
energy without entropy = -847.24628484 energy(sigma->0) = -847.23855427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7318706E-03 (-0.2752232E-05)
number of electron 559.9999832 magnetization
augmentation part 41.6739857 magnetization
Broyden mixing:
rms(total) = 0.13366E-02 rms(broyden)= 0.13364E-02
rms(prec ) = 0.17109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
6.9283 3.2494 2.5456 2.4723 0.9667 0.9667 1.1719 1.1719 0.8654 1.0470
1.0470 0.9727 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77973.77659696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83121867
PAW double counting = 82586.46911058 -82189.91332123
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.80185751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23542086 eV
energy without entropy = -847.24701671 energy(sigma->0) = -847.23928614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5643276E-03 (-0.4155394E-05)
number of electron 559.9999832 magnetization
augmentation part 41.6743267 magnetization
Broyden mixing:
rms(total) = 0.72807E-03 rms(broyden)= 0.72735E-03
rms(prec ) = 0.87192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
7.0978 3.4129 2.6137 2.4800 1.2516 1.2516 0.9860 0.9860 1.0284 1.0284
0.8718 0.8718 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77974.49126539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82845392
PAW double counting = 82579.31078545 -82182.75577198
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.08421279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23598519 eV
energy without entropy = -847.24758104 energy(sigma->0) = -847.23985047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9323222E-04 (-0.3225827E-05)
number of electron 559.9999832 magnetization
augmentation part 41.6740457 magnetization
Broyden mixing:
rms(total) = 0.69203E-03 rms(broyden)= 0.69087E-03
rms(prec ) = 0.76763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
7.3432 3.5364 2.7958 2.4783 1.2540 1.2540 0.9820 0.9820 1.1241 1.1241
0.9179 0.9179 0.9416 0.8040 0.8040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77974.62087174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83135029
PAW double counting = 82581.02434273 -82184.46906499
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.95786030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23607842 eV
energy without entropy = -847.24767427 energy(sigma->0) = -847.23994370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3261365E-04 (-0.3294243E-06)
number of electron 559.9999832 magnetization
augmentation part 41.6741986 magnetization
Broyden mixing:
rms(total) = 0.59147E-03 rms(broyden)= 0.59143E-03
rms(prec ) = 0.64062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
7.3881 3.7309 2.8063 2.4505 1.5812 1.2655 1.2655 1.0513 1.0513 0.8629
0.9061 0.9061 0.9788 0.9788 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77974.66609842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83095464
PAW double counting = 82580.32244146 -82183.76613368
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.91330063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23611103 eV
energy without entropy = -847.24770688 energy(sigma->0) = -847.23997632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2028828E-04 (-0.2069331E-06)
number of electron 559.9999832 magnetization
augmentation part 41.6742281 magnetization
Broyden mixing:
rms(total) = 0.27046E-03 rms(broyden)= 0.27034E-03
rms(prec ) = 0.30692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9033
7.8257 4.6870 2.9274 2.4990 2.2120 1.2483 1.2483 0.9870 0.9870 0.9688
0.9688 1.0109 1.0109 1.0436 1.0028 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77974.70717594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83156821
PAW double counting = 82582.50133918 -82185.94451753
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.87337085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23613132 eV
energy without entropy = -847.24772717 energy(sigma->0) = -847.23999660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9058531E-05 (-0.1581371E-06)
number of electron 559.9999832 magnetization
augmentation part 41.6742281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.22725876
-Hartree energ DENC = -77974.77228547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83220405
PAW double counting = 82583.01708293 -82186.45996993
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.80919756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23614038 eV
energy without entropy = -847.24773623 energy(sigma->0) = -847.24000566
--------------------------------------------------------------------------------------------------------
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 -90.3126 2 -90.2996 3 -90.2505 4 -89.9479 5 -90.0527
6 -90.2169 7 -90.4120 8 -90.1671 9 -90.2361 10 -90.2013
11 -89.9187 12 -90.4399 13 -90.2035 14 -90.3686 15 -90.4609
16 -90.2807 17 -91.1912 18 -89.9648 19 -90.4042 20 -90.1884
21 -90.4742 22 -90.2409 23 -90.1666 24 -90.6406 25 -89.9420
26 -90.5940 27 -90.1816 28 -91.1824 29 -90.7674 30 -90.7186
31 -90.4846 32 -75.4332 33 -76.3299 34 -76.1491 35 -76.0019
36 -76.4486 37 -76.1230 38 -76.1390 39 -75.9619 40 -76.0572
41 -76.2347 42 -76.0645 43 -75.6969 44 -76.1974 45 -76.3094
46 -76.1982 47 -76.7496 48 -75.4627 49 -75.9535 50 -76.0976
51 -76.2071 52 -76.4125 53 -76.1897 54 -76.1570 55 -76.2271
56 -76.0438 57 -76.3570 58 -76.0435 59 -76.3673 60 -76.1109
61 -76.0626 62 -76.4783 63 -75.4657 64 -76.5233 65 -76.1314
66 -76.9402 67 -76.5050 68 -76.4341 69 -76.1125 70 -76.6003
71 -76.0671 72 -76.3678 73 -76.0524 74 -76.5551 75 -76.2749
76 -76.7998 77 -76.2919 78 -76.4060 79 -75.4930 80 -76.1096
81 -76.0835 82 -76.5122 83 -76.4856 84 -76.2473 85 -76.1572
86 -76.9556 87 -76.0417 88 -76.5265 89 -76.0339 90 -76.4916
91 -76.1752 92 -76.2848 93 -76.1858 94 -76.3016 95 -76.6230
96 -76.6141 97 -76.2835 98 -76.3916 99 -76.0610 100 -76.4602
101 -74.6897 102 -38.9209 103 -40.6576 104 -38.9562 105 -40.6051
106 -38.9391 107 -40.7111 108 -38.9682 109 -40.6881 110 -40.4988
111 -40.3102 112 -40.5540 113 -40.2832 114 -40.1747 115 -40.7007
116 -38.5824 117 -38.6801
E-fermi : -1.1985 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8814 2.00000
3 -21.8698 2.00000
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205 -4.3163 2.00000
206 -4.2925 2.00000
207 -4.2792 2.00000
208 -4.2554 2.00000
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215 -4.0767 2.00000
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250 -3.2814 2.00000
251 -3.2686 2.00000
252 -3.2609 2.00000
253 -3.2407 2.00000
254 -3.2152 2.00000
255 -3.1973 2.00000
256 -3.1665 2.00000
257 -3.1408 2.00000
258 -3.1294 2.00000
259 -3.0995 2.00000
260 -3.0775 2.00000
261 -3.0743 2.00000
262 -3.0523 2.00000
263 -3.0282 2.00000
264 -3.0041 2.00000
265 -2.9920 2.00000
266 -2.9857 2.00000
267 -2.9652 2.00000
268 -2.9475 2.00000
269 -2.8693 2.00000
270 -2.8403 2.00000
271 -2.8048 2.00000
272 -2.7491 2.00000
273 -2.7193 2.00000
274 -2.6894 2.00000
275 -2.6522 2.00000
276 -2.5567 2.00000
277 -2.4978 2.00000
278 -2.4489 2.00000
279 -2.4201 2.00000
280 -1.3668 1.99987
281 2.5619 -0.00000
282 3.1390 -0.00000
283 3.6301 -0.00000
284 4.0299 -0.00000
285 4.3893 0.00000
286 4.4664 0.00000
287 4.4964 0.00000
288 4.5726 0.00000
289 4.6252 0.00000
290 4.8035 0.00000
291 4.8416 0.00000
292 5.1116 0.00000
293 5.1612 0.00000
294 5.1925 0.00000
295 5.2404 0.00000
296 5.2894 0.00000
297 5.3756 0.00000
298 5.3772 0.00000
299 5.4507 0.00000
300 5.4913 0.00000
301 5.5889 0.00000
302 5.6430 0.00000
303 5.7173 0.00000
304 5.7235 0.00000
305 5.8542 0.00000
306 5.9112 0.00000
307 5.9940 0.00000
308 6.0404 0.00000
309 6.0921 0.00000
310 6.1239 0.00000
311 6.1899 0.00000
312 6.2223 0.00000
313 6.2538 0.00000
314 6.2749 0.00000
315 6.3409 0.00000
316 6.3487 0.00000
317 6.3662 0.00000
318 6.4105 0.00000
319 6.4579 0.00000
320 6.5122 0.00000
321 6.5475 0.00000
322 6.5552 0.00000
323 6.5886 0.00000
324 6.5938 0.00000
325 6.6318 0.00000
326 6.6560 0.00000
327 6.6657 0.00000
328 6.7471 0.00000
329 6.7665 0.00000
330 6.8025 0.00000
331 6.8291 0.00000
332 6.8454 0.00000
333 6.8617 0.00000
334 6.8753 0.00000
335 6.8796 0.00000
336 6.9267 0.00000
337 6.9903 0.00000
338 6.9959 0.00000
339 7.0319 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9571 2.00000
3 -21.8036 2.00000
4 -21.6964 2.00000
5 -21.6921 2.00000
6 -21.5957 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
19.211 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -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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-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57732.86379 57646.52199-69331.34704 -100.01537 452.58118 -172.20898
Hartree 67666.21055 67350.25851-57041.57862 -5.86154 473.24015 -115.06969
E(xc) -2611.03053 -2609.52868 -2611.10857 0.54597 -0.15133 -0.32889
Local ************************118471.80046 107.93854 -944.81551 258.91833
n-local -799.76588 -795.11934 -780.60067 -11.00088 -3.86982 -0.33001
augment 335.35181 332.15726 329.51341 1.12457 1.53853 1.83661
Kinetic 10532.38062 10479.76118 10438.74144 14.89511 22.96684 26.12476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3112441 -24.6038830 -40.9823846 7.6264074 1.4900407 -1.0578623
in kB -12.4682788 -17.7207410 -29.5172198 5.4928562 1.0731893 -0.7619165
external PRESSURE = -19.9020798 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
-----------------------------------------------------------------------------------------------
0.495E+01 0.112E+02 0.738E+02 -.447E+01 -.104E+02 -.737E+02 -.457E+00 -.760E+00 -.327E-01 -.232E-04 -.117E-03 -.244E-03
0.232E+01 0.785E+01 0.232E+03 -.248E+01 -.765E+01 -.231E+03 0.763E-01 -.258E+00 -.306E+00 -.140E-04 -.522E-04 0.179E-03
0.444E+02 0.566E+02 -.460E+03 -.445E+02 -.577E+02 0.460E+03 0.461E-01 0.109E+01 0.350E+00 0.122E-04 -.302E-03 0.410E-03
0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.102E-03 -.643E-04 0.200E-03
0.188E+02 0.502E+00 -.771E+02 -.159E+02 0.977E+00 0.777E+02 -.293E+01 -.929E+00 -.119E+01 -.965E-04 -.781E-04 -.484E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.733E-04 -.364E-04 0.397E-03
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-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.238E-04 0.115E-04 -.912E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.305E-05 -.678E-04 -.978E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.797E-05 0.221E-04 0.226E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.658E-05 0.707E-04 -.102E-03
-.360E+02 0.357E+02 -.266E+02 0.420E+02 -.383E+02 0.223E+02 -.595E+01 0.261E+01 0.431E+01 -.280E-04 -.432E-04 0.243E-04
0.453E+02 0.545E+02 -.977E+02 -.511E+02 -.591E+02 0.944E+02 0.581E+01 0.462E+01 0.328E+01 -.145E-04 -.116E-03 0.704E-04
0.458E+02 -.775E+02 -.146E+03 -.506E+02 0.842E+02 0.145E+03 0.484E+01 -.675E+01 0.475E+00 -.100E-03 0.228E-05 0.135E-03
-.256E+02 0.751E+02 -.164E+03 0.282E+02 -.829E+02 0.165E+03 -.255E+01 0.774E+01 -.597E+00 0.533E-04 -.603E-04 0.277E-03
0.304E+02 -.362E+00 -.206E+03 -.340E+02 -.235E+01 0.213E+03 0.360E+01 0.272E+01 -.694E+01 0.107E-04 0.545E-04 0.376E-03
-.862E+02 0.115E+02 -.168E+03 0.940E+02 -.126E+02 0.171E+03 -.780E+01 0.112E+01 -.276E+01 -.480E-04 0.751E-04 0.126E-03
-.566E+02 0.219E+02 -.121E+03 0.639E+02 -.256E+02 0.122E+03 -.728E+01 0.375E+01 -.448E+00 -.174E-03 0.853E-04 0.114E-03
0.340E+02 -.224E+02 -.539E+02 -.357E+02 0.226E+02 0.462E+02 0.165E+01 -.860E-01 0.792E+01 -.684E-04 0.661E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.192E+02 0.100E+03 0.277E-12 -.384E-12 -.316E-11 0.141E+03 0.192E+02 -.100E+03 -.599E-03 0.943E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020745 0.092683 0.059018
3.65212 1.18156 7.18930 -0.084683 -0.053444 -0.085929
2.93799 0.85688 14.24740 -0.017147 0.006433 -0.012449
0.98910 3.84707 3.50002 -0.006303 -0.017494 -0.035357
0.92085 3.69558 10.83033 -0.062782 0.549143 -0.601512
3.43530 3.58730 5.34971 -0.010357 0.014121 -0.085965
3.37009 3.35050 12.55348 0.020016 0.008047 -0.004684
1.26609 6.12413 8.94221 -0.114811 -0.225772 0.244186
3.70954 6.05660 7.17783 -0.034346 0.002128 0.038103
3.23699 5.73381 14.48077 -0.012794 0.031851 -0.012645
1.11662 8.70475 3.42756 0.001497 -0.009717 -0.043376
0.87078 8.50959 10.85368 0.389145 -0.277479 -0.052986
3.51474 8.46827 5.34655 -0.020571 -0.033184 -0.095031
3.38741 8.16404 12.63441 0.020365 -0.037362 0.006474
6.09869 1.66134 9.05363 0.037435 -0.038684 -0.234857
8.48284 0.93746 7.21389 0.066977 -0.037702 -0.120150
7.94348 1.18352 14.44661 0.024527 0.002016 -0.017257
5.82459 3.56938 3.47336 0.044199 -0.007469 -0.015538
5.85726 4.11193 10.79327 -0.259028 0.866132 -0.180866
8.26296 3.36034 5.36980 0.009853 0.069149 -0.090112
8.19049 3.44423 12.55513 0.002666 -0.009672 -0.001475
6.17059 6.58832 9.01652 -0.060020 -0.086234 0.102722
8.54518 5.86533 7.14066 0.077627 0.016171 0.014809
7.97958 6.37162 15.20717 0.008979 -0.006091 -0.000633
5.89578 8.44666 3.45139 0.049614 -0.008960 0.001036
5.76001 8.98597 10.84576 0.415087 -0.657825 0.588055
8.36136 8.25931 5.29831 0.011501 0.002112 -0.109578
8.22062 8.33732 12.75261 0.006013 0.020376 -0.013675
9.41356 3.75885 15.25685 0.009409 -0.017903 0.004435
5.30005 2.09566 15.15230 -0.018547 0.014710 0.004440
5.52651 5.01333 16.20658 0.054810 -0.008939 0.032497
0.70693 0.14143 2.41478 -0.016692 -0.014965 0.022511
0.80354 0.27316 10.26625 -0.094166 -0.025964 0.005301
2.94701 2.33916 6.28181 0.005743 0.006156 0.037843
2.88436 1.80911 12.91521 -0.012505 -0.026001 0.016294
1.51405 2.61122 2.51433 0.000933 0.037566 0.011724
1.53129 2.68814 9.71572 -0.026475 -0.180611 -0.064964
4.08418 4.76374 6.26957 0.021735 -0.069357 -0.006589
3.51680 4.23804 13.92287 0.023228 -0.017565 0.006243
4.54227 3.00340 4.30632 0.032864 -0.020807 0.012049
4.37915 3.64663 11.25426 -0.460248 -0.666036 1.089141
2.17960 4.23687 4.54798 -0.037260 0.019523 0.021126
1.95186 3.97325 12.01625 -0.014442 0.008270 -0.014545
2.61443 0.67776 8.34077 0.025071 -0.005612 -0.010370
1.47334 0.66841 14.93463 0.007259 -0.006995 0.004152
0.14594 1.40314 7.86828 -0.033369 0.024555 -0.016485
8.74036 2.23729 15.43318 0.004047 -0.006243 -0.011253
0.50429 5.06347 2.56386 -0.008535 -0.017714 0.023900
0.70026 5.12930 10.09721 -0.307817 0.185446 -0.513602
3.01379 7.22496 6.27768 -0.011891 0.051572 -0.008396
3.73988 6.71075 13.26472 -0.029051 0.000867 -0.012209
1.62502 7.42434 2.49227 0.003602 0.006993 0.024581
1.41301 7.57706 9.64875 -0.046222 0.135690 -0.000936
4.11910 9.66193 6.27926 0.021334 -0.022291 0.027367
3.67529 9.21449 13.84055 0.009067 0.002979 0.009018
4.65353 7.88023 4.34164 0.015922 0.004658 0.032311
4.29534 8.47306 11.32413 0.156162 -0.050109 -0.003657
2.28489 9.10392 4.49575 -0.011295 0.025976 0.035429
1.83688 8.36685 12.16538 -0.009847 0.033640 -0.001804
2.70938 5.61923 8.39061 0.073352 0.018308 -0.074343
0.28934 6.25201 7.65414 -0.020148 0.064212 -0.087143
8.93916 5.19670 15.93092 -0.014413 0.001624 -0.002979
5.44646 9.61874 2.44216 0.012769 -0.010790 0.014465
5.61774 0.77526 10.33697 0.069007 -0.057438 0.260973
7.97477 1.89250 6.00260 -0.025295 0.022826 0.042906
7.66332 1.96635 13.03220 -0.004931 -0.004171 0.009444
6.34807 2.30089 2.53032 -0.009036 0.026277 0.007076
6.42912 3.15709 9.60395 0.087824 -0.053325 0.207392
8.57548 4.32833 6.63677 -0.011282 -0.089049 -0.032823
9.03858 4.16296 13.71924 0.001620 0.004939 0.006926
9.51132 3.20221 4.34874 0.052440 -0.032706 0.004456
9.23204 3.17467 11.40587 1.110413 -0.328109 -1.763286
6.98899 3.94268 4.55149 -0.044361 0.012653 0.014928
6.89384 4.24117 12.04760 0.001952 0.003900 0.004245
7.40348 0.94330 8.42361 -0.098281 0.025600 0.087065
6.50842 0.94928 15.22141 -0.008701 0.004514 0.009380
4.96210 1.80524 7.91040 0.078688 0.017882 0.097459
3.83063 1.49091 15.48199 0.018439 0.010408 0.003640
5.40975 4.75821 2.47045 -0.007510 -0.002464 -0.008026
5.73783 5.63544 10.25661 -0.196419 0.061122 -0.333483
8.05979 6.77225 5.88408 -0.032854 0.041388 0.007394
8.24913 6.99542 13.69618 0.004324 -0.023240 0.020301
6.38818 7.16377 2.51243 0.009483 0.017815 0.014193
6.32809 8.08806 9.62085 -0.015230 0.132603 -0.041327
8.67768 9.19784 6.59030 0.012700 -0.020012 0.023191
8.65852 9.53638 13.90015 -0.014297 0.006355 0.005732
9.60864 8.12604 4.27782 0.060727 -0.026301 0.023756
9.13650 8.06737 11.37972 -0.621155 0.494531 1.520574
7.09137 8.85605 4.48321 -0.050678 0.037156 0.003205
6.76934 8.82091 12.15983 -0.001951 -0.000428 -0.002560
7.57319 6.05444 8.42243 -0.025928 -0.004938 -0.000271
6.53154 5.63291 15.07665 -0.036272 -0.003415 0.010145
5.07830 6.63346 7.82361 0.013574 0.023448 -0.042315
4.08637 5.71617 15.90117 -0.059389 0.042482 -0.031726
5.59310 3.37270 16.10640 -0.003393 0.017100 -0.001432
5.24076 2.50964 13.55118 -0.005634 -0.012396 -0.015822
8.04675 7.54004 16.35030 -0.001700 0.002960 0.002458
1.19133 3.57091 15.79015 -0.002267 -0.002365 0.004102
1.73733 6.27276 14.83652 -0.006181 -0.033068 -0.004050
5.92039 5.42770 17.74318 -0.019781 -0.008871 -0.025749
3.55989 6.75302 18.75738 -0.083613 0.033187 -0.169024
1.01464 1.08523 2.51103 0.003289 -0.016256 -0.013626
1.95568 2.89529 1.69761 0.007556 -0.015251 -0.005469
0.94436 5.95778 2.56480 0.011023 0.012277 -0.012100
2.05618 7.67303 1.65822 0.000305 -0.016268 0.000686
5.78160 0.81113 2.52924 0.002423 -0.015402 -0.027735
6.72430 2.56641 1.67514 0.000522 -0.011992 0.004019
5.78424 5.68039 2.53562 0.013136 0.019780 -0.010802
6.77779 7.41649 1.65929 0.004186 -0.018341 0.004885
6.00335 2.17176 13.02879 -0.000298 -0.006079 -0.010465
0.78674 0.11228 14.51559 0.005631 0.006310 0.003327
7.47226 8.31809 16.26340 -0.012510 -0.006796 -0.013002
1.47547 2.63595 15.84775 0.000540 0.006279 0.002817
1.33542 5.93640 15.65779 0.021732 0.009979 0.017711
6.83426 5.28294 18.03702 0.003806 0.009806 0.020851
4.42672 6.30361 18.78859 0.009831 0.019744 0.043092
3.38045 6.75296 17.79502 -0.034013 0.037247 0.230880
-----------------------------------------------------------------------------------
total drift: 0.050309 0.027730 0.009065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2361403801 eV
energy without entropy= -847.2477362277 energy(sigma->0) = -847.24000566
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.971 0.493 2.088
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.972 0.492 2.089
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
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 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 2.976 0.005 4.210
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 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.974 0.006 4.219
95 1.232 2.988 0.005 4.225
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.214
100 1.240 2.965 0.010 4.215
101 1.251 2.930 0.015 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1072.715
User time (sec): 887.787
System time (sec): 184.929
Elapsed time (sec): 1074.991
Maximum memory used (kb): 944144.
Average memory used (kb): N/A
Minor page faults: 300862
Major page faults: 0
Voluntary context switches: 23691