./iterations/neb0_image01_iter60_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 16:21:02
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 0.589 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 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.654 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 1.66
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 1.67 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 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 92 1.63 94 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 0.297 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 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 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 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
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 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 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 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 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 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.63 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.65
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.554 0.758- 115 0.97 31 1.64
101 0.364 0.693 0.800- 116 0.97 117 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 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.133 0.609 0.667- 99 0.97
115 0.704 0.540 0.770- 100 0.97
116 0.452 0.646 0.801- 101 0.97
117 0.346 0.694 0.759- 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
0.301909170 0.087576330 0.608310810
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346141780 0.344081490 0.536051510
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331618890 0.588642200 0.618322180
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347882960 0.837608050 0.539406220
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814887910 0.121307330 0.616680250
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840304260 0.353009150 0.535871130
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818155300 0.654422040 0.649467780
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843358010 0.855317650 0.544392910
0.965576960 0.385753880 0.651269300
0.543641490 0.215555050 0.647220470
0.566053430 0.514399070 0.692768460
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297219860 0.185551960 0.551549340
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360892410 0.435145550 0.594539770
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200260190 0.407271440 0.512984720
0.268303470 0.069554680 0.356021960
0.151487210 0.068379990 0.637522430
0.014977020 0.143995640 0.335854020
0.896921580 0.229460550 0.658726210
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384023030 0.688698760 0.566455210
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377737540 0.945310070 0.590925650
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188870300 0.859219950 0.519233570
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917397570 0.533953860 0.679901810
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786288710 0.201284450 0.556194920
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926723630 0.427074910 0.585683000
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707424190 0.435157970 0.514232000
0.759774050 0.096805540 0.359557990
0.667734830 0.097950720 0.649970780
0.509230030 0.185260820 0.337651730
0.393330740 0.152405270 0.661106500
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845101920 0.717522130 0.584794810
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887972430 0.978250910 0.593509400
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694680230 0.905301360 0.519017660
0.777189760 0.621330640 0.359507640
0.669189330 0.579153010 0.644872780
0.521155360 0.680751250 0.333947090
0.418306070 0.586738020 0.679335830
0.572575090 0.345998650 0.688305900
0.538650760 0.259402920 0.579044470
0.826756130 0.775127940 0.697914180
0.121645990 0.366722510 0.674150560
0.177236420 0.643993000 0.632630420
0.608827100 0.553782330 0.758496160
0.364318980 0.693364080 0.799502340
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
0.616032900 0.223220120 0.556669160
0.080998920 0.011321390 0.619678930
0.766948860 0.854437430 0.694388590
0.151018300 0.270871990 0.676574730
0.133099170 0.608865900 0.666995760
0.703912290 0.540143450 0.769683060
0.451697250 0.645696520 0.801070930
0.345535650 0.694372600 0.758609680
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
0.30190917 0.08757633 0.60831081
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34614178 0.34408149 0.53605151
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33161889 0.58864220 0.61832218
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34788296 0.83760805 0.53940622
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81488791 0.12130733 0.61668025
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84030426 0.35300915 0.53587113
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81815530 0.65442204 0.64946778
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84335801 0.85531765 0.54439291
0.96557696 0.38575388 0.65126930
0.54364149 0.21555505 0.64722047
0.56605343 0.51439907 0.69276846
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29721986 0.18555196 0.55154934
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36089241 0.43514555 0.59453977
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20026019 0.40727144 0.51298472
0.26830347 0.06955468 0.35602196
0.15148721 0.06837999 0.63752243
0.01497702 0.14399564 0.33585402
0.89692158 0.22946055 0.65872621
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38402303 0.68869876 0.56645521
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37773754 0.94531007 0.59092565
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18887030 0.85921995 0.51923357
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91739757 0.53395386 0.67990181
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78628871 0.20128445 0.55619492
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92672363 0.42707491 0.58568300
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742419 0.43515797 0.51423200
0.75977405 0.09680554 0.35955799
0.66773483 0.09795072 0.64997078
0.50923003 0.18526082 0.33765173
0.39333074 0.15240527 0.66110650
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84510192 0.71752213 0.58479481
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88797243 0.97825091 0.59350940
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468023 0.90530136 0.51901766
0.77718976 0.62133064 0.35950764
0.66918933 0.57915301 0.64487278
0.52115536 0.68075125 0.33394709
0.41830607 0.58673802 0.67933583
0.57257509 0.34599865 0.68830590
0.53865076 0.25940292 0.57904447
0.82675613 0.77512794 0.69791418
0.12164599 0.36672251 0.67415056
0.17723642 0.64399300 0.63263042
0.60882710 0.55378233 0.75849616
0.36431898 0.69336408 0.79950234
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
0.61603290 0.22322012 0.55666916
0.08099892 0.01132139 0.61967893
0.76694886 0.85443743 0.69438859
0.15101830 0.27087199 0.67657473
0.13309917 0.60886590 0.66699576
0.70391229 0.54014345 0.76968306
0.45169725 0.64569652 0.80107093
0.34553565 0.69437260 0.75860968
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94189956 0.85337178 14.25131100
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37291627 3.35284014 12.55844324
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23140058 5.73591796 14.48585417
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38988288 8.16192087 12.63703631
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94052856 1.18205744 14.44738756
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18819361 3.43983412 12.55421735
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97236705 6.37689777 15.21552332
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21795032 8.33448888 12.75386289
9.40889088 3.75890925 15.25772875
5.29741664 2.10043738 15.16287406
5.51580576 5.01246915 16.22995779
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89620543 1.80807767 12.92152144
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51665113 4.24019749 13.92868748
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95139937 3.96858324 12.01804187
2.61443487 0.67776306 8.34076855
1.47613985 0.66631650 14.93567148
0.14594088 1.40313959 7.86828051
8.73989089 2.23593703 15.43242686
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74204329 6.71090110 13.27073139
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68079547 9.21140382 13.84401703
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84041264 8.37251414 12.16443792
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93941549 5.20301728 15.92852204
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66184880 1.96138009 13.03035660
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03029160 4.16155459 13.72119391
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89336768 4.24031851 12.04726274
7.40348147 0.94330416 8.42360953
6.50662186 0.95446316 15.22730744
4.96210037 1.80524071 7.91039668
3.83274060 1.48508572 15.48819153
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23494354 6.99176524 13.70038567
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65268751 9.53238991 13.90454830
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76918646 8.82154615 12.15937965
7.57318572 6.05444458 8.42242995
6.52079497 5.64345226 15.10787313
5.07830460 6.63345802 7.82360556
4.07610820 5.71736302 15.91526244
5.57935490 3.37152157 16.12541037
5.24878537 2.52770506 13.56566855
8.05617629 7.55309469 16.35051008
1.18535745 3.57346149 15.79378359
1.72704839 6.27527387 14.82106304
5.93260609 5.39623223 17.76980532
3.55004072 6.75636147 18.73048498
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
6.00282171 2.17512828 13.04146695
0.78927940 0.11031925 14.51763967
7.47339512 8.32591174 16.26791368
1.47157064 2.63946335 15.85057627
1.29696090 5.93298417 15.62616323
6.85914661 5.26333062 18.03188843
4.40148255 6.29187351 18.76723341
3.36700995 6.76618881 17.77246483
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1352
Maximum index for augmentation-charges 1353 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231991E+04 (-0.2386399E+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 = 45940.01751646
-Hartree energ DENC = -76044.89080377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83588721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00782676
eigenvalues EBANDS = -1936.02328308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.99140647 eV
energy without entropy = 4231.99923323 energy(sigma->0) = 4231.99401539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662651E+04 (-0.4559660E+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 = 45940.01751646
-Hartree energ DENC = -76044.89080377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83588721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02127428
eigenvalues EBANDS = -6598.70386003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.66006944 eV
energy without entropy = -430.68134372 energy(sigma->0) = -430.66716087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128468E+03 (-0.5106305E+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 = 45940.01751646
-Hartree energ DENC = -76044.89080377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83588721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01265913
eigenvalues EBANDS = -7111.54206304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50688761 eV
energy without entropy = -943.51954674 energy(sigma->0) = -943.51110732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221077E+02 (-0.1216530E+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 = 45940.01751646
-Hartree energ DENC = -76044.89080377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83588721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01254162
eigenvalues EBANDS = -7123.75271986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71766193 eV
energy without entropy = -955.73020355 energy(sigma->0) = -955.72184247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4010575E+00 (-0.4005062E+00)
number of electron 559.9999930 magnetization
augmentation part 51.8872916 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -76044.89080377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83588721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01250876
eigenvalues EBANDS = -7124.15374448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11871942 eV
energy without entropy = -956.13122818 energy(sigma->0) = -956.12288901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080690E+03 (-0.4709939E+02)
number of electron 559.9999943 magnetization
augmentation part 42.2437523 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77350.01238479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81610467
PAW double counting = 45916.61719473 -45519.98458285
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.23230758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04969255 eV
energy without entropy = -848.06128837 energy(sigma->0) = -848.05355782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4673967E+00 (-0.1437710E+01)
number of electron 559.9999944 magnetization
augmentation part 41.5644837 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77558.16622588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97574698
PAW double counting = 65580.51119500 -65183.54772897
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.10156623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58229581 eV
energy without entropy = -847.59389165 energy(sigma->0) = -847.58616109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3364560E+00 (-0.9555709E-01)
number of electron 559.9999944 magnetization
augmentation part 41.7780362 magnetization
Broyden mixing:
rms(total) = 0.59254E+00 rms(broyden)= 0.59253E+00
rms(prec ) = 0.60981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0866 1.0866 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77655.26867044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95909113
PAW double counting = 75640.35887389 -75243.44916583
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.59225186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24583981 eV
energy without entropy = -847.25743566 energy(sigma->0) = -847.24970509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4540531E-01 (-0.4103059E-01)
number of electron 559.9999944 magnetization
augmentation part 41.7033487 magnetization
Broyden mixing:
rms(total) = 0.85699E-01 rms(broyden)= 0.85655E-01
rms(prec ) = 0.96217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5212 1.0379 1.0379 1.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77779.37461796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87410542
PAW double counting = 83483.59895399 -83087.26357623
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.78158302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20043450 eV
energy without entropy = -847.21203034 energy(sigma->0) = -847.20429978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6497132E-02 (-0.7026344E-02)
number of electron 559.9999944 magnetization
augmentation part 41.6601689 magnetization
Broyden mixing:
rms(total) = 0.58694E-01 rms(broyden)= 0.58664E-01
rms(prec ) = 0.66938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
2.5548 1.6744 1.0277 1.0277 0.6543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77802.54282196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42571355
PAW double counting = 83036.44419137 -82640.07251141
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.20778649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20693163 eV
energy without entropy = -847.21852748 energy(sigma->0) = -847.21079691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1436750E-03 (-0.6441143E-03)
number of electron 559.9999944 magnetization
augmentation part 41.6737235 magnetization
Broyden mixing:
rms(total) = 0.33026E-01 rms(broyden)= 0.33023E-01
rms(prec ) = 0.41911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.5020 2.2588 1.0304 1.0304 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77813.28444006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52952135
PAW double counting = 82824.40935073 -82427.95592126
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.65158202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20678796 eV
energy without entropy = -847.21838380 energy(sigma->0) = -847.21065324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1503992E-02 (-0.7025729E-03)
number of electron 559.9999944 magnetization
augmentation part 41.6743581 magnetization
Broyden mixing:
rms(total) = 0.11705E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.20749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
2.9592 2.5197 1.1479 1.1479 0.9005 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77830.19290605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66847138
PAW double counting = 82506.63558896 -82110.11602907
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.94970047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20829195 eV
energy without entropy = -847.21988779 energy(sigma->0) = -847.21215723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3413074E-02 (-0.4302141E-03)
number of electron 559.9999944 magnetization
augmentation part 41.6795312 magnetization
Broyden mixing:
rms(total) = 0.13427E-01 rms(broyden)= 0.13421E-01
rms(prec ) = 0.17549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1312 2.5401 1.1514 1.1514 1.1458 1.1458 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77842.67980939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73874418
PAW double counting = 82411.59154727 -82015.02422303
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.58424735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21170502 eV
energy without entropy = -847.22330087 energy(sigma->0) = -847.21557031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3997161E-02 (-0.2799512E-03)
number of electron 559.9999944 magnetization
augmentation part 41.6787670 magnetization
Broyden mixing:
rms(total) = 0.93620E-02 rms(broyden)= 0.93537E-02
rms(prec ) = 0.12236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
3.5214 2.4445 2.2331 1.1350 1.1350 0.8952 1.0323 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77849.90170959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76488674
PAW double counting = 82460.87553624 -82064.30821286
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.39248602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21570219 eV
energy without entropy = -847.22729803 energy(sigma->0) = -847.21956747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4907103E-02 (-0.1231185E-03)
number of electron 559.9999944 magnetization
augmentation part 41.6767541 magnetization
Broyden mixing:
rms(total) = 0.35989E-02 rms(broyden)= 0.35927E-02
rms(prec ) = 0.53621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
4.8308 2.7754 2.4843 1.0797 1.0797 1.0855 1.0855 0.9230 0.9230 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77858.53849423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79887420
PAW double counting = 82559.57615218 -82163.01646545
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.78695929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22060929 eV
energy without entropy = -847.23220513 energy(sigma->0) = -847.22447457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2179723E-02 (-0.4036962E-04)
number of electron 559.9999944 magnetization
augmentation part 41.6754665 magnetization
Broyden mixing:
rms(total) = 0.36523E-02 rms(broyden)= 0.36510E-02
rms(prec ) = 0.43173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
5.3378 2.8240 2.4701 1.0163 1.0163 1.0253 1.0253 1.1502 1.1502 0.9610
0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77862.54078344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80331183
PAW double counting = 82574.49984157 -82177.94423293
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.78720934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22278901 eV
energy without entropy = -847.23438486 energy(sigma->0) = -847.22665429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1049005E-02 (-0.1862359E-04)
number of electron 559.9999944 magnetization
augmentation part 41.6756517 magnetization
Broyden mixing:
rms(total) = 0.24426E-02 rms(broyden)= 0.24410E-02
rms(prec ) = 0.29160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7315
5.6611 2.8274 2.4548 1.3479 1.3479 1.2909 1.0546 1.0546 0.8792 0.8792
0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77863.62804234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79843082
PAW double counting = 82559.25809247 -82162.70305865
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.69554361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22383802 eV
energy without entropy = -847.23543386 energy(sigma->0) = -847.22770330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7364708E-03 (-0.2709240E-05)
number of electron 559.9999944 magnetization
augmentation part 41.6758803 magnetization
Broyden mixing:
rms(total) = 0.13465E-02 rms(broyden)= 0.13462E-02
rms(prec ) = 0.17117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
6.9004 3.2369 2.5463 2.4615 0.9662 0.9662 1.1780 1.1780 0.8665 1.0407
1.0407 0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77864.30751392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79515773
PAW double counting = 82548.51018149 -82151.95592234
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.01276074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22457449 eV
energy without entropy = -847.23617033 energy(sigma->0) = -847.22843977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5436881E-03 (-0.3897371E-05)
number of electron 559.9999944 magnetization
augmentation part 41.6762380 magnetization
Broyden mixing:
rms(total) = 0.73316E-03 rms(broyden)= 0.73250E-03
rms(prec ) = 0.87916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
7.1018 3.4172 2.6200 2.4767 1.2482 1.2482 0.9884 0.9884 1.0318 1.0318
0.8711 0.8711 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77865.00527028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79249015
PAW double counting = 82541.78007470 -82145.22652028
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.31217576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22511817 eV
energy without entropy = -847.23671402 energy(sigma->0) = -847.22898346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9657523E-04 (-0.3307196E-05)
number of electron 559.9999944 magnetization
augmentation part 41.6759594 magnetization
Broyden mixing:
rms(total) = 0.69154E-03 rms(broyden)= 0.69036E-03
rms(prec ) = 0.76602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
7.3599 3.5486 2.8050 2.4762 1.2583 1.2583 0.9838 0.9838 1.1253 1.1253
0.9061 0.9061 0.9485 0.8157 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77865.14395229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79542880
PAW double counting = 82543.11389152 -82146.56019799
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.17666808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22521475 eV
energy without entropy = -847.23681060 energy(sigma->0) = -847.22908003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3274262E-04 (-0.3491655E-06)
number of electron 559.9999944 magnetization
augmentation part 41.6761105 magnetization
Broyden mixing:
rms(total) = 0.59858E-03 rms(broyden)= 0.59854E-03
rms(prec ) = 0.64621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8241
7.4030 3.7510 2.8205 2.4522 1.6042 1.2777 1.2777 1.0558 1.0558 0.8570
0.8991 0.8991 0.9712 0.9712 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77865.19283403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79509990
PAW double counting = 82542.45048232 -82145.89573215
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.12854683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22524749 eV
energy without entropy = -847.23684334 energy(sigma->0) = -847.22911277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1958021E-04 (-0.2098926E-06)
number of electron 559.9999944 magnetization
augmentation part 41.6761352 magnetization
Broyden mixing:
rms(total) = 0.27562E-03 rms(broyden)= 0.27550E-03
rms(prec ) = 0.31020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
7.8363 4.6841 2.9338 2.4922 2.2284 1.2527 1.2527 1.0080 1.0080 1.0246
1.0246 0.8685 0.8685 0.9905 0.9905 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77865.23354071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79573529
PAW double counting = 82544.66130841 -82148.10602664
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.08902671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22526707 eV
energy without entropy = -847.23686292 energy(sigma->0) = -847.22913235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8203184E-05 (-0.1614786E-06)
number of electron 559.9999944 magnetization
augmentation part 41.6761352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.01751646
-Hartree energ DENC = -77865.29475065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79631227
PAW double counting = 82545.24844459 -82148.69289140
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.02867339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22527528 eV
energy without entropy = -847.23687112 energy(sigma->0) = -847.22914056
--------------------------------------------------------------------------------------------------------
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 -90.3128 2 -90.2999 3 -90.2509 4 -89.9475 5 -90.0603
6 -90.2172 7 -90.4293 8 -90.1728 9 -90.2380 10 -90.2337
11 -89.9183 12 -90.4461 13 -90.2039 14 -90.3766 15 -90.4611
16 -90.2812 17 -91.1959 18 -89.9641 19 -90.4032 20 -90.1888
21 -90.4788 22 -90.2430 23 -90.1687 24 -90.6432 25 -89.9414
26 -90.5923 27 -90.1820 28 -91.1995 29 -90.7863 30 -90.7025
31 -90.4979 32 -75.4324 33 -76.3293 34 -76.1495 35 -76.0065
36 -76.4479 37 -76.1233 38 -76.1400 39 -75.9741 40 -76.0570
41 -76.2383 42 -76.0645 43 -75.7042 44 -76.1975 45 -76.3187
46 -76.1986 47 -76.7580 48 -75.4619 49 -75.9635 50 -76.0988
51 -76.2224 52 -76.4119 53 -76.1958 54 -76.1573 55 -76.2260
56 -76.0436 57 -76.3540 58 -76.0435 59 -76.3642 60 -76.1145
61 -76.0662 62 -76.4988 63 -75.4646 64 -76.5223 65 -76.1318
66 -76.9472 67 -76.5037 68 -76.4350 69 -76.1138 70 -76.6042
71 -76.0670 72 -76.3744 73 -76.0522 74 -76.5564 75 -76.2755
76 -76.7906 77 -76.2922 78 -76.4021 79 -75.4918 80 -76.1127
81 -76.0846 82 -76.5174 83 -76.4843 84 -76.2484 85 -76.1579
86 -76.9550 87 -76.0417 88 -76.5396 89 -76.0338 90 -76.4955
91 -76.1777 92 -76.2939 93 -76.1876 94 -76.3125 95 -76.6138
96 -76.6125 97 -76.2816 98 -76.4098 99 -76.0763 100 -76.4439
101 -74.6968 102 -38.9201 103 -40.6567 104 -38.9555 105 -40.6044
106 -38.9380 107 -40.7094 108 -38.9670 109 -40.6864 110 -40.5084
111 -40.3227 112 -40.5491 113 -40.3033 114 -40.1751 115 -40.6828
116 -38.6708 117 -38.7266
E-fermi : -1.2117 XC(G=0): -6.1500 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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281 2.5520 -0.00000
282 3.1393 -0.00000
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305 5.8513 0.00000
306 5.9091 0.00000
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308 6.0332 0.00000
309 6.0881 0.00000
310 6.1208 0.00000
311 6.1898 0.00000
312 6.2222 0.00000
313 6.2536 0.00000
314 6.2697 0.00000
315 6.3362 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 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
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -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 57612.52479 57544.44837-69217.14425 -100.79160 440.92518 -168.88202
Hartree 67546.46911 67245.73812-56926.79136 -6.68169 466.46144 -111.30318
E(xc) -2610.97707 -2609.47758 -2611.07578 0.54232 -0.15271 -0.34197
Local ************************118241.65732 109.31784 -926.64627 251.08400
n-local -800.04936 -795.32086 -780.87529 -10.92145 -4.12184 -0.24130
augment 335.33345 332.15636 329.62360 1.13359 1.57652 1.86940
Kinetic 10531.36115 10479.25319 10439.63452 15.07372 23.68626 26.59065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6467541 -24.6923458 -41.3740388 7.6727248 1.7285825 -1.2244301
in kB -12.7099270 -17.7844555 -29.7993054 5.5262159 1.2449971 -0.8818855
external PRESSURE = -20.0978960 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.489E+01 0.112E+02 0.735E+02 -.442E+01 -.103E+02 -.734E+02 -.456E+00 -.758E+00 -.316E-01 -.268E-04 -.119E-03 -.239E-03
0.233E+01 0.783E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.764E-01 -.258E+00 -.306E+00 -.125E-04 -.536E-04 0.176E-03
0.448E+02 0.565E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 0.217E-01 0.103E+01 0.351E+00 0.147E-05 -.300E-03 0.436E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.852E-04 -.381E-04 0.158E-03
0.185E+02 0.208E+00 -.774E+02 -.157E+02 0.121E+01 0.780E+02 -.292E+01 -.887E+00 -.116E+01 -.100E-03 -.730E-04 -.461E-03
0.814E+01 0.287E+00 0.375E+03 -.796E+01 -.103E+00 -.375E+03 -.188E+00 -.171E+00 0.290E+00 -.672E-04 -.400E-04 0.377E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.202E-04 0.647E-04 -.215E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.169E-04 -.456E-05 -.178E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.335E-05 -.635E-04 -.185E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.168E-04 0.156E-05 0.118E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.793E-05 0.711E-04 -.112E-03
-.354E+02 0.366E+02 -.267E+02 0.413E+02 -.393E+02 0.224E+02 -.590E+01 0.273E+01 0.433E+01 -.985E-05 -.531E-04 0.182E-04
0.455E+02 0.544E+02 -.974E+02 -.513E+02 -.590E+02 0.941E+02 0.582E+01 0.463E+01 0.328E+01 -.114E-04 -.112E-03 0.771E-04
0.464E+02 -.769E+02 -.146E+03 -.513E+02 0.835E+02 0.146E+03 0.490E+01 -.670E+01 0.440E+00 -.853E-04 -.148E-04 0.141E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.830E+02 0.165E+03 -.257E+01 0.774E+01 -.591E+00 0.457E-04 -.563E-04 0.276E-03
0.315E+02 -.180E+00 -.204E+03 -.352E+02 -.256E+01 0.210E+03 0.382E+01 0.276E+01 -.678E+01 0.534E-05 0.575E-04 0.366E-03
-.872E+02 0.105E+02 -.166E+03 0.950E+02 -.115E+02 0.169E+03 -.786E+01 0.102E+01 -.248E+01 -.517E-04 0.774E-04 0.125E-03
-.562E+02 0.236E+02 -.122E+03 0.639E+02 -.277E+02 0.123E+03 -.736E+01 0.399E+01 -.524E+00 -.166E-03 0.874E-04 0.119E-03
0.344E+02 -.237E+02 -.542E+02 -.361E+02 0.239E+02 0.462E+02 0.171E+01 -.176E+00 0.802E+01 -.622E-04 0.680E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.186E+02 0.101E+03 0.426E-13 -.167E-12 0.397E-11 0.138E+03 0.187E+02 -.101E+03 -.550E-03 0.848E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020593 0.092092 0.060015
3.65212 1.18156 7.18930 -0.085093 -0.053515 -0.085690
2.94190 0.85337 14.25131 0.013403 0.001500 0.002213
0.98910 3.84707 3.50002 -0.006752 -0.017576 -0.036763
0.92085 3.69558 10.83033 -0.048860 0.533115 -0.589877
3.43530 3.58730 5.34971 -0.010791 0.013245 -0.087458
3.37292 3.35284 12.55844 -0.007143 -0.016061 -0.042351
1.26609 6.12413 8.94221 -0.112455 -0.223619 0.236012
3.70954 6.05660 7.17783 -0.033334 0.002410 0.035029
3.23140 5.73592 14.48585 0.027936 -0.002704 0.058002
1.11662 8.70475 3.42756 0.001092 -0.009536 -0.044718
0.87078 8.50959 10.85368 0.424355 -0.260070 -0.031378
3.51474 8.46827 5.34655 -0.020560 -0.032361 -0.096514
3.38988 8.16192 12.63704 0.008849 0.033619 -0.037992
6.09869 1.66134 9.05363 0.035174 -0.040305 -0.233729
8.48284 0.93746 7.21389 0.066750 -0.037409 -0.120594
7.94053 1.18206 14.44739 0.004796 -0.006460 -0.000699
5.82459 3.56938 3.47336 0.043853 -0.007580 -0.017417
5.85726 4.11193 10.79327 -0.262088 0.861409 -0.191308
8.26296 3.36034 5.36980 0.009140 0.068507 -0.091954
8.18819 3.43983 12.55422 0.009707 0.014819 0.004708
6.17059 6.58832 9.01652 -0.060879 -0.083893 0.101281
8.54518 5.86533 7.14066 0.075089 0.015421 0.011863
7.97237 6.37690 15.21552 0.007377 0.013615 0.015938
5.89578 8.44666 3.45139 0.049333 -0.009085 -0.000817
5.76001 8.98597 10.84576 0.406006 -0.653800 0.578940
8.36136 8.25931 5.29831 0.010925 0.002958 -0.111279
8.21795 8.33449 12.75386 0.008526 0.006047 0.011723
9.40889 3.75891 15.25773 -0.016204 0.015816 0.000742
5.29742 2.10044 15.16287 0.016242 -0.013103 -0.000525
5.51581 5.01247 16.22996 0.087389 -0.033513 0.037922
0.70693 0.14143 2.41478 -0.016990 -0.015212 0.022980
0.80354 0.27316 10.26625 -0.101409 -0.024711 0.000203
2.94701 2.33916 6.28181 0.005311 0.006315 0.038052
2.89621 1.80808 12.92152 -0.014584 0.010278 -0.010569
1.51405 2.61122 2.51433 0.000504 0.037673 0.012205
1.53129 2.68814 9.71572 -0.029671 -0.177587 -0.067526
4.08418 4.76374 6.26957 0.021151 -0.068505 -0.005395
3.51665 4.24020 13.92869 -0.006080 0.005241 0.003251
4.54227 3.00340 4.30632 0.032040 -0.020753 0.012841
4.37915 3.64663 11.25426 -0.482350 -0.668899 1.143058
2.17960 4.23687 4.54798 -0.037336 0.019619 0.021848
1.95140 3.96858 12.01804 0.015308 0.005601 0.009971
2.61443 0.67776 8.34077 0.024464 -0.005690 -0.010678
1.47614 0.66632 14.93567 -0.003432 -0.002623 0.006273
0.14594 1.40314 7.86828 -0.034240 0.024672 -0.017114
8.73989 2.23594 15.43243 0.000123 -0.004205 -0.004063
0.50429 5.06347 2.56386 -0.008800 -0.017860 0.024378
0.70026 5.12930 10.09721 -0.301547 0.179356 -0.498814
3.01379 7.22496 6.27768 -0.012517 0.050595 -0.007159
3.74204 6.71090 13.27073 -0.025326 -0.021983 -0.005208
1.62502 7.42434 2.49227 0.003202 0.007024 0.024959
1.41301 7.57706 9.64875 -0.048683 0.132627 0.004845
4.11910 9.66193 6.27926 0.020903 -0.022510 0.027532
3.68080 9.21140 13.84402 -0.012049 0.013852 0.001198
4.65353 7.88023 4.34164 0.014997 0.004475 0.033156
4.29534 8.47306 11.32413 0.151746 -0.071150 0.027011
2.28489 9.10392 4.49575 -0.011441 0.025757 0.036071
1.84041 8.37251 12.16444 -0.018413 0.003138 0.007208
2.70938 5.61923 8.39061 0.070710 0.018303 -0.071666
0.28934 6.25201 7.65414 -0.018901 0.063766 -0.083969
8.93942 5.20302 15.92852 0.006352 -0.056441 0.004324
5.44646 9.61874 2.44216 0.012308 -0.011040 0.015109
5.61774 0.77526 10.33697 0.068251 -0.057529 0.259260
7.97477 1.89250 6.00260 -0.025634 0.022773 0.043243
7.66185 1.96138 13.03036 0.001016 -0.005727 0.008495
6.34807 2.30089 2.53032 -0.009526 0.026429 0.007777
6.42912 3.15709 9.60395 0.086620 -0.053133 0.205205
8.57548 4.32833 6.63677 -0.011282 -0.088001 -0.031568
9.03029 4.16155 13.72119 0.012155 -0.003253 -0.004542
9.51132 3.20221 4.34874 0.051758 -0.032704 0.005179
9.23204 3.17467 11.40587 1.100068 -0.328429 -1.745429
6.98899 3.94268 4.55149 -0.044190 0.012701 0.015918
6.89337 4.24032 12.04726 0.013668 -0.002403 0.009699
7.40348 0.94330 8.42361 -0.098274 0.025601 0.087058
6.50662 0.95446 15.22731 0.014694 -0.005719 -0.007744
4.96210 1.80524 7.91040 0.078367 0.018092 0.097083
3.83274 1.48509 15.48819 -0.023963 0.004349 -0.007505
5.40975 4.75821 2.47045 -0.007996 -0.002672 -0.007188
5.73783 5.63544 10.25661 -0.196961 0.062232 -0.332499
8.05979 6.77225 5.88408 -0.032883 0.040609 0.008660
8.23494 6.99177 13.70039 0.016544 0.025372 -0.051759
6.38818 7.16377 2.51243 0.008951 0.018071 0.014959
6.32809 8.08806 9.62085 -0.013782 0.130254 -0.043196
8.67768 9.19784 6.59030 0.012393 -0.020274 0.023685
8.65269 9.53239 13.90455 0.004728 0.003215 -0.008907
9.60864 8.12604 4.27782 0.059997 -0.026550 0.024500
9.13650 8.06737 11.37972 -0.645018 0.475071 1.582840
7.09137 8.85605 4.48321 -0.050558 0.036981 0.004065
6.76919 8.82155 12.15938 -0.008095 -0.005684 -0.007038
7.57319 6.05444 8.42243 -0.025785 -0.005157 0.000511
6.52079 5.64345 15.10787 -0.008939 -0.002630 -0.050552
5.07830 6.63346 7.82361 0.013095 0.022946 -0.041679
4.07611 5.71736 15.91526 -0.082559 0.021536 -0.080317
5.57935 3.37152 16.12541 0.008335 0.054058 -0.026154
5.24879 2.52771 13.56567 -0.036349 -0.000982 -0.037058
8.05618 7.55309 16.35051 -0.021035 -0.013638 -0.000407
1.18536 3.57346 15.79378 0.012021 0.014071 0.002235
1.72705 6.27527 14.82106 0.029440 -0.044718 0.029911
5.93261 5.39623 17.76981 -0.074523 0.050584 -0.052572
3.55004 6.75636 18.73048 -0.324597 0.183090 0.001661
1.01464 1.08523 2.51103 0.002876 -0.016253 -0.013782
1.95568 2.89529 1.69761 0.007155 -0.015324 -0.005644
0.94436 5.95778 2.56480 0.010582 0.012239 -0.012255
2.05618 7.67303 1.65822 -0.000129 -0.016273 0.000616
5.78160 0.81113 2.52924 0.002076 -0.015311 -0.027949
6.72430 2.56641 1.67514 0.000117 -0.012004 0.003578
5.78424 5.68039 2.53562 0.012819 0.019802 -0.011095
6.77779 7.41649 1.65929 0.003810 -0.018489 0.004398
6.00282 2.17513 13.04147 0.010349 -0.011209 -0.023287
0.78928 0.11032 14.51764 0.000144 0.000107 -0.000461
7.47340 8.32591 16.26791 -0.001888 -0.016498 -0.006796
1.47157 2.63946 15.85058 0.008289 -0.009723 0.002448
1.29696 5.93298 15.62616 0.057470 0.021246 0.011186
6.85915 5.26333 18.03189 -0.054995 0.025610 0.022555
4.40148 6.29187 18.76723 0.268541 -0.109214 0.047928
3.36701 6.76619 17.77246 -0.035100 0.019361 0.085092
-----------------------------------------------------------------------------------
total drift: 0.096367 0.031903 0.012548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2252752762 eV
energy without entropy= -847.2368711212 energy(sigma->0) = -847.22914056
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.490 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
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 2.050
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 0.945 0.470 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.942
29 0.624 0.959 0.477 2.060
30 0.627 0.975 0.492 2.094
31 0.625 0.970 0.491 2.085
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 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 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 2.988 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 4.229
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 2.997 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 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.971 0.006 4.215
95 1.233 2.988 0.005 4.226
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.960 0.011 4.215
99 1.243 2.960 0.011 4.214
100 1.240 2.964 0.010 4.214
101 1.250 2.937 0.016 4.202
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.158
116 0.157 0.006 0.000 0.163
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1090.107
User time (sec): 902.825
System time (sec): 187.282
Elapsed time (sec): 1092.399
Maximum memory used (kb): 941936.
Average memory used (kb): N/A
Minor page faults: 263497
Major page faults: 0
Voluntary context switches: 22883