./iterations/neb0_image01_iter62_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 17:02:03
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 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 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 0.297 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 0.594- 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 0.407 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 0.593- 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 1.66
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 0.134 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 0.758- 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
0.301912100 0.087609460 0.608310380
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346053400 0.344028470 0.536013670
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331654180 0.588634570 0.618331860
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347868800 0.837722420 0.539375700
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814898740 0.121304480 0.616689730
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840337150 0.353073260 0.535885530
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818202720 0.654378840 0.649451630
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843397530 0.855305950 0.544403340
0.965579600 0.385785580 0.651269350
0.543743770 0.215482290 0.647179420
0.566014970 0.514416070 0.692626800
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297111120 0.185599790 0.551511990
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360806320 0.435232960 0.594499480
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200292930 0.407295000 0.512977300
0.268303470 0.069554680 0.356021960
0.151452310 0.068395400 0.637508620
0.014977020 0.143995640 0.335854020
0.896903650 0.229485920 0.658729230
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384022750 0.688650910 0.566434370
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377671080 0.945346750 0.590909870
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188859970 0.859035370 0.519232630
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917438610 0.533847120 0.679901800
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786313760 0.201338280 0.556204240
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926824750 0.427078540 0.585674810
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707441630 0.435180420 0.514244330
0.759774050 0.096805540 0.359557990
0.667785770 0.097872740 0.649928010
0.509230030 0.185260820 0.337651730
0.393269030 0.152473430 0.661071750
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845246170 0.717612660 0.584753410
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888058030 0.978267390 0.593483460
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694683100 0.905290270 0.519018410
0.777189760 0.621330640 0.359507640
0.669347770 0.579036010 0.644727310
0.521155360 0.680751250 0.333947090
0.418402530 0.586668300 0.679250890
0.572760740 0.346030330 0.688233250
0.538541790 0.259223360 0.578977510
0.826660840 0.774992740 0.697909920
0.121723990 0.366722940 0.674132400
0.177292120 0.644033100 0.632689580
0.608703300 0.554142970 0.758377450
0.364394480 0.693385630 0.799791200
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
0.616070060 0.223168680 0.556610960
0.080944260 0.011325780 0.619670810
0.766958000 0.854361100 0.694377950
0.151053480 0.270820620 0.676563500
0.133530250 0.608867720 0.667124250
0.703646700 0.540356040 0.769744210
0.452058530 0.645751740 0.801169170
0.345569000 0.694251390 0.758497710
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
0.30191210 0.08760946 0.60831038
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34605340 0.34402847 0.53601367
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33165418 0.58863457 0.61833186
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34786880 0.83772242 0.53937570
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81489874 0.12130448 0.61668973
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84033715 0.35307326 0.53588553
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81820272 0.65437884 0.64945163
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84339753 0.85530595 0.54440334
0.96557960 0.38578558 0.65126935
0.54374377 0.21548229 0.64717942
0.56601497 0.51441607 0.69262680
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29711112 0.18559979 0.55151199
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36080632 0.43523296 0.59449948
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20029293 0.40729500 0.51297730
0.26830347 0.06955468 0.35602196
0.15145231 0.06839540 0.63750862
0.01497702 0.14399564 0.33585402
0.89690365 0.22948592 0.65872923
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38402275 0.68865091 0.56643437
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37767108 0.94534675 0.59090987
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18885997 0.85903537 0.51923263
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91743861 0.53384712 0.67990180
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78631376 0.20133828 0.55620424
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92682475 0.42707854 0.58567481
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744163 0.43518042 0.51424433
0.75977405 0.09680554 0.35955799
0.66778577 0.09787274 0.64992801
0.50923003 0.18526082 0.33765173
0.39326903 0.15247343 0.66107175
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84524617 0.71761266 0.58475341
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88805803 0.97826739 0.59348346
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468310 0.90529027 0.51901841
0.77718976 0.62133064 0.35950764
0.66934777 0.57903601 0.64472731
0.52115536 0.68075125 0.33394709
0.41840253 0.58666830 0.67925089
0.57276074 0.34603033 0.68823325
0.53854179 0.25922336 0.57897751
0.82666084 0.77499274 0.69790992
0.12172399 0.36672294 0.67413240
0.17729212 0.64403310 0.63268958
0.60870330 0.55414297 0.75837745
0.36439448 0.69338563 0.79979120
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
0.61607006 0.22316868 0.55661096
0.08094426 0.01132578 0.61967081
0.76695800 0.85436110 0.69437795
0.15105348 0.27082062 0.67656350
0.13353025 0.60886772 0.66712425
0.70364670 0.54035604 0.76974421
0.45205853 0.64575174 0.80116917
0.34556900 0.69425139 0.75849771
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94192811 0.85369461 14.25130092
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37205507 3.35232350 12.55755674
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23174446 5.73584361 14.48608095
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38974491 8.16303533 12.63632130
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94063409 1.18202967 14.44760965
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18851410 3.44045883 12.55455471
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97282913 6.37647682 15.21514496
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21833542 8.33437487 12.75410724
9.40891661 3.75921814 15.25772993
5.29841329 2.09972839 15.16191235
5.51543099 5.01263480 16.22663903
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89514583 1.80854375 12.92064642
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51581224 4.24104924 13.92774358
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95171840 3.96881281 12.01786803
2.61443487 0.67776306 8.34076855
1.47579977 0.66646666 14.93534795
0.14594088 1.40313959 7.86828051
8.73971617 2.23618424 15.43249761
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74204056 6.71043484 13.27024316
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68014786 9.21176124 13.84364734
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84031198 8.37071554 12.16441590
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93981540 5.20197717 15.92852180
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66209290 1.96190463 13.03057495
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03127695 4.16158996 13.72100203
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89353762 4.24053727 12.04755161
7.40348147 0.94330416 8.42360953
6.50711823 0.95370330 15.22630544
4.96210037 1.80524071 7.91039668
3.83213927 1.48574989 15.48737742
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23634916 6.99264740 13.69941577
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65352162 9.53255049 13.90394059
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76921442 8.82143808 12.15939722
7.57318572 6.05444458 8.42242995
6.52233886 5.64231217 15.10446511
5.07830460 6.63345802 7.82360556
4.07704814 5.71668365 15.91327249
5.58116393 3.37183027 16.12370835
5.24772354 2.52595537 13.56409983
8.05524776 7.55177726 16.35041027
1.18611751 3.57346568 15.79335814
1.72759115 6.27566462 14.82244902
5.93139974 5.39974643 17.76702422
3.55077642 6.75657146 18.73725230
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
6.00318381 2.17462703 13.04010346
0.78874677 0.11036202 14.51744944
7.47348418 8.32516795 16.26766441
1.47191345 2.63896278 15.85031318
1.30116149 5.93300190 15.62917345
6.85655861 5.26540217 18.03332103
4.40500298 6.29241160 18.76953494
3.36733492 6.76500770 17.76984163
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1354
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) : 0.4231867E+04 (-0.2386365E+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 = 45949.72427083
-Hartree energ DENC = -76055.04710800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82058210
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00782344
eigenvalues EBANDS = -1935.68283359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.86700430 eV
energy without entropy = 4231.87482774 energy(sigma->0) = 4231.86961212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662503E+04 (-0.4559527E+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 = 45949.72427083
-Hartree energ DENC = -76055.04710800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82058210
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02181072
eigenvalues EBANDS = -6598.21577366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.63630161 eV
energy without entropy = -430.65811233 energy(sigma->0) = -430.64357185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128427E+03 (-0.5106243E+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 = 45949.72427083
-Hartree energ DENC = -76055.04710800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82058210
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196789
eigenvalues EBANDS = -7111.04863715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.47900793 eV
energy without entropy = -943.49097582 energy(sigma->0) = -943.48299723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221217E+02 (-0.1216669E+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 = 45949.72427083
-Hartree energ DENC = -76055.04710800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82058210
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191557
eigenvalues EBANDS = -7123.26075107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69117416 eV
energy without entropy = -955.70308973 energy(sigma->0) = -955.69514602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015070E+00 (-0.4009673E+00)
number of electron 559.9999926 magnetization
augmentation part 51.8843324 magnetization
Broyden mixing:
rms(total) = 0.81249E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -76055.04710800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82058210
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190329
eigenvalues EBANDS = -7123.66224575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.09268113 eV
energy without entropy = -956.10458442 energy(sigma->0) = -956.09664889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080463E+03 (-0.4709390E+02)
number of electron 559.9999939 magnetization
augmentation part 42.2404694 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37961E+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 = 45949.72427083
-Hartree energ DENC = -77359.97486694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79118951
PAW double counting = 45916.98078231 -45520.34480942
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.95170515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04637206 eV
energy without entropy = -848.05796787 energy(sigma->0) = -848.05023733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4641040E+00 (-0.1438839E+01)
number of electron 559.9999939 magnetization
augmentation part 41.5620028 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= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77568.08962609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94387341
PAW double counting = 65580.09275750 -65183.12330089
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.85900967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58226809 eV
energy without entropy = -847.59386392 energy(sigma->0) = -847.58613337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3365397E+00 (-0.9605515E-01)
number of electron 559.9999939 magnetization
augmentation part 41.7756086 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00
rms(prec ) = 0.60961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77665.23643187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92518588
PAW double counting = 75642.55512682 -75245.63899405
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.30365287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24572843 eV
energy without entropy = -847.25732427 energy(sigma->0) = -847.24959371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4557208E-01 (-0.4101156E-01)
number of electron 559.9999939 magnetization
augmentation part 41.7007113 magnetization
Broyden mixing:
rms(total) = 0.85610E-01 rms(broyden)= 0.85566E-01
rms(prec ) = 0.96167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5226 1.0370 1.0370 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77789.23440831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83245111
PAW double counting = 83473.95812994 -83077.61564989
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.59371687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20015635 eV
energy without entropy = -847.21175220 energy(sigma->0) = -847.20402164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6510005E-02 (-0.7032235E-02)
number of electron 559.9999939 magnetization
augmentation part 41.6578635 magnetization
Broyden mixing:
rms(total) = 0.59004E-01 rms(broyden)= 0.58975E-01
rms(prec ) = 0.67235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5558 1.6617 1.0259 1.0259 0.6580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77812.45514104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39005972
PAW double counting = 83045.90695295 -82649.52876425
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.97281140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20666636 eV
energy without entropy = -847.21826220 energy(sigma->0) = -847.21053164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1165629E-03 (-0.6432164E-03)
number of electron 559.9999939 magnetization
augmentation part 41.6712918 magnetization
Broyden mixing:
rms(total) = 0.33196E-01 rms(broyden)= 0.33193E-01
rms(prec ) = 0.42074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.5028 2.2629 1.0305 1.0305 1.0192 1.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77823.18973073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49341161
PAW double counting = 82832.00403651 -82435.54410059
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.42320425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20654980 eV
energy without entropy = -847.21814564 energy(sigma->0) = -847.21041508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1520087E-02 (-0.7021082E-03)
number of electron 559.9999939 magnetization
augmentation part 41.6718192 magnetization
Broyden mixing:
rms(total) = 0.11679E-01 rms(broyden)= 0.11667E-01
rms(prec ) = 0.20728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.9600 2.5202 1.1488 1.1488 0.9057 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77840.25034346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63435929
PAW double counting = 82508.33404282 -82111.80694351
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.57222269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20806988 eV
energy without entropy = -847.21966573 energy(sigma->0) = -847.21193516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3424960E-02 (-0.4355292E-03)
number of electron 559.9999939 magnetization
augmentation part 41.6769936 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13453E-01
rms(prec ) = 0.17563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
3.1316 2.5401 1.1429 1.1429 1.1485 1.1485 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77852.74510997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70421549
PAW double counting = 82413.53220579 -82016.95744505
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.19839876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21149484 eV
energy without entropy = -847.22309069 energy(sigma->0) = -847.21536012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3973644E-02 (-0.2775182E-03)
number of electron 559.9999939 magnetization
augmentation part 41.6762030 magnetization
Broyden mixing:
rms(total) = 0.93829E-02 rms(broyden)= 0.93746E-02
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
3.5047 2.4508 2.2114 1.1359 1.1359 0.8983 1.0336 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77859.93280187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73038357
PAW double counting = 82462.54918183 -82065.97475744
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.04051224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21546849 eV
energy without entropy = -847.22706433 energy(sigma->0) = -847.21933377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4890424E-02 (-0.1217029E-03)
number of electron 559.9999939 magnetization
augmentation part 41.6741641 magnetization
Broyden mixing:
rms(total) = 0.35823E-02 rms(broyden)= 0.35760E-02
rms(prec ) = 0.53673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
4.8366 2.7742 2.4847 1.0790 1.0790 1.0853 1.0853 0.9244 0.9244 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77868.53969953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76457743
PAW double counting = 82561.14679054 -82164.58007334
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.46499168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22035891 eV
energy without entropy = -847.23195476 energy(sigma->0) = -847.22422419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2206813E-02 (-0.4056865E-04)
number of electron 559.9999939 magnetization
augmentation part 41.6728862 magnetization
Broyden mixing:
rms(total) = 0.36723E-02 rms(broyden)= 0.36710E-02
rms(prec ) = 0.43336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
5.3452 2.8260 2.4701 1.0227 1.0227 1.2037 1.0224 1.0224 1.1133 0.9630
0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77872.61066808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76927204
PAW double counting = 82576.74529431 -82180.18272953
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.39677213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22256572 eV
energy without entropy = -847.23416157 energy(sigma->0) = -847.22643101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1053838E-02 (-0.1936375E-04)
number of electron 559.9999939 magnetization
augmentation part 41.6730645 magnetization
Broyden mixing:
rms(total) = 0.24975E-02 rms(broyden)= 0.24959E-02
rms(prec ) = 0.29642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
5.6584 2.8253 2.4564 1.3326 1.3326 1.2887 1.0539 1.0539 0.8763 0.8763
0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77873.68986726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76427123
PAW double counting = 82561.23559262 -82164.67370139
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.31295242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22361956 eV
energy without entropy = -847.23521541 energy(sigma->0) = -847.22748484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7212299E-03 (-0.2715550E-05)
number of electron 559.9999939 magnetization
augmentation part 41.6733107 magnetization
Broyden mixing:
rms(total) = 0.13471E-02 rms(broyden)= 0.13468E-02
rms(prec ) = 0.17152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
6.9162 3.2394 2.5531 2.4665 0.9690 0.9690 1.1746 1.1746 0.8670 1.0431
1.0431 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77874.35907618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76106797
PAW double counting = 82550.58941563 -82154.02825066
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.64053522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22434079 eV
energy without entropy = -847.23593664 energy(sigma->0) = -847.22820607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5540658E-03 (-0.4190566E-05)
number of electron 559.9999939 magnetization
augmentation part 41.6736723 magnetization
Broyden mixing:
rms(total) = 0.71895E-03 rms(broyden)= 0.71819E-03
rms(prec ) = 0.86317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
7.0984 3.4208 2.6139 2.4800 1.2380 1.2380 0.9882 0.9882 1.0284 1.0284
0.8697 0.8697 1.0869 1.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77875.06606043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75835962
PAW double counting = 82543.65604194 -82147.09560562
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.93066803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22489486 eV
energy without entropy = -847.23649070 energy(sigma->0) = -847.22876014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.9268279E-04 (-0.3146434E-05)
number of electron 559.9999939 magnetization
augmentation part 41.6733712 magnetization
Broyden mixing:
rms(total) = 0.67951E-03 rms(broyden)= 0.67839E-03
rms(prec ) = 0.75504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
7.3457 3.5466 2.8000 2.4777 1.2554 1.2554 0.9830 0.9830 1.1254 1.1254
0.9167 0.9167 0.9519 0.7991 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77875.19792890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76128100
PAW double counting = 82545.24232794 -82148.68174537
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.80195987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22498754 eV
energy without entropy = -847.23658339 energy(sigma->0) = -847.22885282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3379900E-04 (-0.3396039E-06)
number of electron 559.9999939 magnetization
augmentation part 41.6735234 magnetization
Broyden mixing:
rms(total) = 0.58912E-03 rms(broyden)= 0.58908E-03
rms(prec ) = 0.63762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
7.4108 3.7614 2.8112 2.4513 1.6631 1.2463 1.2463 1.0535 1.0535 0.8623
0.9012 0.9012 0.9742 0.9742 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77875.24547721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76094968
PAW double counting = 82544.59383920 -82148.03216988
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.75520080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22502134 eV
energy without entropy = -847.23661718 energy(sigma->0) = -847.22888662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2017208E-04 (-0.2110266E-06)
number of electron 559.9999939 magnetization
augmentation part 41.6735600 magnetization
Broyden mixing:
rms(total) = 0.27025E-03 rms(broyden)= 0.27014E-03
rms(prec ) = 0.30527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.8070 4.6801 2.9295 2.5010 2.2262 1.2391 1.2391 0.9880 0.9880 0.9693
0.9693 1.0157 1.0157 1.0279 1.0279 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77875.28831691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76154744
PAW double counting = 82546.83068200 -82150.26845839
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.71353332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22504151 eV
energy without entropy = -847.23663736 energy(sigma->0) = -847.22890679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8334129E-05 (-0.1667572E-06)
number of electron 559.9999939 magnetization
augmentation part 41.6735600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.72427083
-Hartree energ DENC = -77875.35003965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76216853
PAW double counting = 82547.29472166 -82150.73224054
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.65269751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22504985 eV
energy without entropy = -847.23664569 energy(sigma->0) = -847.22891513
--------------------------------------------------------------------------------------------------------
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 -90.3124 2 -90.2992 3 -90.2529 4 -89.9468 5 -90.0594
6 -90.2164 7 -90.4245 8 -90.1712 9 -90.2369 10 -90.2284
11 -89.9175 12 -90.4449 13 -90.2030 14 -90.3747 15 -90.4603
16 -90.2804 17 -91.1981 18 -89.9633 19 -90.4025 20 -90.1879
21 -90.4773 22 -90.2418 23 -90.1676 24 -90.6486 25 -89.9406
26 -90.5920 27 -90.1811 28 -91.1935 29 -90.7840 30 -90.7124
31 -90.5038 32 -75.4316 33 -76.3295 34 -76.1487 35 -76.0059
36 -76.4471 37 -76.1228 38 -76.1390 39 -75.9680 40 -76.0562
41 -76.2356 42 -76.0637 43 -75.7040 44 -76.1970 45 -76.3174
46 -76.1980 47 -76.7586 48 -75.4612 49 -75.9619 50 -76.0978
51 -76.2095 52 -76.4111 53 -76.1937 54 -76.1565 55 -76.2306
56 -76.0428 57 -76.3571 58 -76.0426 59 -76.3648 60 -76.1132
61 -76.0649 62 -76.5001 63 -75.4639 64 -76.5218 65 -76.1310
66 -76.9457 67 -76.5030 68 -76.4341 69 -76.1128 70 -76.6048
71 -76.0662 72 -76.3723 73 -76.0514 74 -76.5546 75 -76.2746
76 -76.8023 77 -76.2914 78 -76.4070 79 -75.4910 80 -76.1112
81 -76.0836 82 -76.5179 83 -76.4836 84 -76.2474 85 -76.1570
86 -76.9545 87 -76.0408 88 -76.5351 89 -76.0330 90 -76.4918
91 -76.1764 92 -76.2967 93 -76.1865 94 -76.3303 95 -76.6203
96 -76.6126 97 -76.2890 98 -76.4057 99 -76.0757 100 -76.4421
101 -74.6924 102 -38.9194 103 -40.6560 104 -38.9548 105 -40.6036
106 -38.9373 107 -40.7088 108 -38.9663 109 -40.6858 110 -40.5017
111 -40.3198 112 -40.5578 113 -40.2957 114 -40.1770 115 -40.6802
116 -38.6382 117 -38.6165
E-fermi : -1.2002 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4189 2.00000
280 -1.3685 1.99990
281 2.5512 -0.00000
282 3.1399 -0.00000
283 3.6276 -0.00000
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286 4.4688 0.00000
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305 5.8514 0.00000
306 5.9096 0.00000
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308 6.0335 0.00000
309 6.0876 0.00000
310 6.1198 0.00000
311 6.1895 0.00000
312 6.2228 0.00000
313 6.2533 0.00000
314 6.2693 0.00000
315 6.3373 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
19.210 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 57624.89720 57554.96415-69230.32571 -100.57707 442.44035 -169.36872
Hartree 67558.22214 67256.03794-56938.79005 -6.41423 466.95031 -111.72451
E(xc) -2610.94502 -2609.44408 -2611.03638 0.54373 -0.15269 -0.34327
Local ************************118266.53757 108.86155 -928.52508 251.93129
n-local -799.88153 -795.20856 -780.75546 -10.96520 -4.05782 -0.20654
augment 335.31862 332.13944 329.61104 1.13449 1.56620 1.87064
Kinetic 10531.23277 10479.09624 10439.38022 15.09141 23.52704 26.59016
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6366955 -24.6878095 -41.7815660 7.6746774 1.7483136 -1.2509643
in kB -12.7026824 -17.7811883 -30.0928235 5.5276222 1.2592082 -0.9009966
external PRESSURE = -20.1922314 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.112E+02 0.735E+02 -.443E+01 -.103E+02 -.734E+02 -.457E+00 -.759E+00 -.313E-01 -.227E-04 -.118E-03 -.237E-03
0.233E+01 0.783E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.762E-01 -.258E+00 -.306E+00 -.180E-04 -.565E-04 0.171E-03
0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 -.742E-02 0.105E+01 0.302E+00 0.118E-04 -.300E-03 0.428E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.789E-04 -.147E-04 0.151E-03
0.186E+02 0.222E+00 -.774E+02 -.157E+02 0.120E+01 0.780E+02 -.291E+01 -.887E+00 -.116E+01 -.933E-04 -.704E-04 -.454E-03
0.814E+01 0.288E+00 0.375E+03 -.796E+01 -.103E+00 -.375E+03 -.188E+00 -.171E+00 0.290E+00 -.674E-04 -.389E-04 0.370E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.250E-03 -.346E-03 0.962E-04
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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 0.247E-04 0.692E-04 -.225E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.109E-04 -.199E-04 -.203E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.769E-05 -.579E-04 -.313E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.201E-04 -.658E-05 0.101E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.119E-04 0.757E-04 -.123E-03
-.354E+02 0.365E+02 -.268E+02 0.413E+02 -.392E+02 0.224E+02 -.589E+01 0.271E+01 0.432E+01 -.153E-04 -.490E-04 0.223E-04
0.455E+02 0.544E+02 -.975E+02 -.513E+02 -.590E+02 0.942E+02 0.582E+01 0.462E+01 0.327E+01 -.102E-04 -.111E-03 0.761E-04
0.463E+02 -.769E+02 -.146E+03 -.512E+02 0.836E+02 0.146E+03 0.490E+01 -.670E+01 0.441E+00 -.849E-04 -.167E-04 0.140E-03
-.258E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.592E+00 0.464E-04 -.538E-04 0.274E-03
0.313E+02 -.125E+00 -.204E+03 -.351E+02 -.262E+01 0.211E+03 0.379E+01 0.276E+01 -.679E+01 0.758E-05 0.590E-04 0.358E-03
-.870E+02 0.106E+02 -.166E+03 0.948E+02 -.116E+02 0.169E+03 -.785E+01 0.103E+01 -.251E+01 -.403E-04 0.746E-04 0.126E-03
-.561E+02 0.234E+02 -.122E+03 0.636E+02 -.274E+02 0.123E+03 -.731E+01 0.395E+01 -.477E+00 -.163E-03 0.844E-04 0.120E-03
0.340E+02 -.236E+02 -.553E+02 -.357E+02 0.238E+02 0.480E+02 0.165E+01 -.158E+00 0.775E+01 -.651E-04 0.675E-04 0.276E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 -.327E-12 0.146E-12 -.988E-12 0.139E+03 0.188E+02 -.100E+03 -.613E-03 0.958E-03 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020636 0.092723 0.059187
3.65212 1.18156 7.18930 -0.084893 -0.053334 -0.085927
2.94193 0.85369 14.25130 -0.013209 0.010924 -0.023759
0.98910 3.84707 3.50002 -0.006737 -0.017476 -0.036556
0.92085 3.69558 10.83033 -0.049829 0.535505 -0.588908
3.43530 3.58730 5.34971 -0.010748 0.013514 -0.087265
3.37206 3.35232 12.55756 0.019836 0.010640 -0.020457
1.26609 6.12413 8.94221 -0.112417 -0.222671 0.237132
3.70954 6.05660 7.17783 -0.033515 0.002406 0.035559
3.23174 5.73584 14.48608 0.001641 0.019609 -0.004880
1.11662 8.70475 3.42756 0.001107 -0.009549 -0.044524
0.87078 8.50959 10.85368 0.418973 -0.266187 -0.031328
3.51474 8.46827 5.34655 -0.020621 -0.032488 -0.096340
3.38974 8.16304 12.63632 0.017358 -0.035731 -0.004701
6.09869 1.66134 9.05363 0.035566 -0.039899 -0.233701
8.48284 0.93746 7.21389 0.066472 -0.037487 -0.120548
7.94063 1.18203 14.44761 0.034655 -0.005256 -0.028529
5.82459 3.56938 3.47336 0.043845 -0.007451 -0.017164
5.85726 4.11193 10.79327 -0.259905 0.862479 -0.183665
8.26296 3.36034 5.36980 0.009174 0.068720 -0.091683
8.18851 3.44046 12.55455 0.007708 0.004286 -0.007229
6.17059 6.58832 9.01652 -0.060620 -0.084392 0.101738
8.54518 5.86533 7.14066 0.075286 0.015641 0.012396
7.97283 6.37648 15.21514 0.025927 0.007495 -0.013235
5.89578 8.44666 3.45139 0.049331 -0.009036 -0.000580
5.76001 8.98597 10.84576 0.413916 -0.653571 0.580093
8.36136 8.25931 5.29831 0.010938 0.002874 -0.111026
8.21834 8.33437 12.75411 0.001914 0.031434 -0.018848
9.40892 3.75922 15.25773 0.012302 -0.010274 0.000359
5.29841 2.09973 15.16191 -0.016588 -0.002693 -0.004124
5.51543 5.01263 16.22664 0.164548 -0.035261 0.072580
0.70693 0.14143 2.41478 -0.017015 -0.015107 0.022972
0.80354 0.27316 10.26625 -0.099290 -0.025418 0.002718
2.94701 2.33916 6.28181 0.005291 0.006279 0.038182
2.89515 1.80854 12.92065 -0.018599 -0.021353 0.010190
1.51405 2.61122 2.51433 0.000509 0.037736 0.012200
1.53129 2.68814 9.71572 -0.029260 -0.178011 -0.067270
4.08418 4.76374 6.26957 0.021172 -0.068583 -0.005505
3.51581 4.24105 13.92774 0.003458 -0.030389 -0.006961
4.54227 3.00340 4.30632 0.032076 -0.020714 0.012842
4.37915 3.64663 11.25426 -0.479628 -0.669452 1.137499
2.17960 4.23687 4.54798 -0.037366 0.019651 0.021845
1.95172 3.96881 12.01787 -0.012711 0.012424 -0.007249
2.61443 0.67776 8.34077 0.024374 -0.005668 -0.010297
1.47580 0.66647 14.93535 -0.000052 -0.004068 0.003624
0.14594 1.40314 7.86828 -0.033947 0.024656 -0.016664
8.73972 2.23618 15.43250 -0.000375 -0.004361 -0.002196
0.50429 5.06347 2.56386 -0.008826 -0.017802 0.024400
0.70026 5.12930 10.09721 -0.301602 0.179067 -0.499066
3.01379 7.22496 6.27768 -0.012482 0.050824 -0.007269
3.74204 6.71043 13.27024 -0.032343 0.019464 -0.012635
1.62502 7.42434 2.49227 0.003190 0.007129 0.024995
1.41301 7.57706 9.64875 -0.048544 0.133082 0.002709
4.11910 9.66193 6.27926 0.020886 -0.022349 0.027669
3.68015 9.21176 13.84365 -0.005130 0.016441 0.005048
4.65353 7.88023 4.34164 0.015053 0.004585 0.033155
4.29534 8.47306 11.32413 0.159112 -0.063321 0.013166
2.28489 9.10392 4.49575 -0.011454 0.025869 0.036088
1.84031 8.37072 12.16442 -0.030890 0.016207 -0.000328
2.70938 5.61923 8.39061 0.070956 0.018281 -0.071992
0.28934 6.25201 7.65414 -0.019136 0.063713 -0.084275
8.93982 5.20198 15.92852 -0.012386 -0.020683 0.011094
5.44646 9.61874 2.44216 0.012326 -0.010921 0.015104
5.61774 0.77526 10.33697 0.067500 -0.057744 0.259601
7.97477 1.89250 6.00260 -0.025600 0.022823 0.043304
7.66209 1.96190 13.03057 -0.001000 -0.008958 0.015603
6.34807 2.30089 2.53032 -0.009494 0.026485 0.007743
6.42912 3.15709 9.60395 0.087158 -0.052912 0.205891
8.57548 4.32833 6.63677 -0.011319 -0.088120 -0.031685
9.03128 4.16159 13.72100 0.013237 0.002291 -0.002192
9.51132 3.20221 4.34874 0.051796 -0.032656 0.005165
9.23204 3.17467 11.40587 1.099315 -0.326944 -1.743388
6.98899 3.94268 4.55149 -0.044244 0.012741 0.015877
6.89354 4.24054 12.04755 0.006303 -0.001392 0.002950
7.40348 0.94330 8.42361 -0.098349 0.025697 0.087093
6.50712 0.95370 15.22631 -0.003983 -0.010144 0.007868
4.96210 1.80524 7.91040 0.078302 0.018098 0.097204
3.83214 1.48575 15.48738 0.015199 0.019045 0.006437
5.40975 4.75821 2.47045 -0.007972 -0.002609 -0.007191
5.73783 5.63544 10.25661 -0.196418 0.062035 -0.332589
8.05979 6.77225 5.88408 -0.032916 0.040800 0.008533
8.23635 6.99265 13.69942 0.011630 -0.014921 -0.002263
6.38818 7.16377 2.51243 0.008987 0.018140 0.014953
6.32809 8.08806 9.62085 -0.015038 0.130608 -0.042997
8.67768 9.19784 6.59030 0.012415 -0.020105 0.023716
8.65352 9.53255 13.90394 -0.001393 0.017227 0.002306
9.60864 8.12604 4.27782 0.060044 -0.026442 0.024484
9.13650 8.06737 11.37972 -0.640954 0.478130 1.577603
7.09137 8.85605 4.48321 -0.050607 0.037080 0.004043
6.76921 8.82144 12.15940 -0.004688 -0.005912 -0.004482
7.57319 6.05444 8.42243 -0.025791 -0.005059 0.000345
6.52234 5.64231 15.10447 -0.037816 -0.012262 -0.035483
5.07830 6.63346 7.82361 0.013025 0.023109 -0.041758
4.07705 5.71668 15.91327 -0.099958 0.042009 -0.053225
5.58116 3.37183 16.12371 0.001031 0.036595 -0.032930
5.24772 2.52596 13.56410 -0.014522 -0.012401 -0.030458
8.05525 7.55178 16.35041 -0.015277 -0.009282 0.006987
1.18612 3.57347 15.79336 0.001922 -0.001863 0.000012
1.72759 6.27566 14.82245 0.035932 -0.046023 0.032363
5.93140 5.39975 17.76702 -0.081730 0.040639 -0.075565
3.55078 6.75657 18.73725 -0.319980 0.139993 -0.418546
1.01464 1.08523 2.51103 0.002889 -0.016175 -0.013695
1.95568 2.89529 1.69761 0.007163 -0.015239 -0.005549
0.94436 5.95778 2.56480 0.010605 0.012329 -0.012180
2.05618 7.67303 1.65822 -0.000108 -0.016221 0.000673
5.78160 0.81113 2.52924 0.002071 -0.015258 -0.027856
6.72430 2.56641 1.67514 0.000108 -0.011927 0.003712
5.78424 5.68039 2.53562 0.012810 0.019876 -0.011009
6.77779 7.41649 1.65929 0.003788 -0.018413 0.004515
6.00318 2.17463 13.04010 -0.004284 -0.002647 -0.013535
0.78875 0.11036 14.51745 0.005258 0.003472 0.000475
7.47348 8.32517 16.26766 -0.005460 -0.012248 -0.007332
1.47191 2.63896 15.85031 0.002504 0.006543 0.000861
1.30116 5.93300 15.62917 0.047171 0.020236 0.015587
6.85656 5.26540 18.03332 -0.057780 0.023037 0.013753
4.40500 6.29241 18.76953 0.191143 -0.067017 0.049089
3.36733 6.76501 17.76984 0.037961 0.019150 0.499302
-----------------------------------------------------------------------------------
total drift: 0.096030 0.023256 0.004822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2250498452 eV
energy without entropy= -847.2366456903 energy(sigma->0) = -847.22891513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.969 0.491 2.083
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 1.032 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 0.469 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 0.602 0.901 0.440 1.943
29 0.624 0.959 0.477 2.060
30 0.627 0.974 0.491 2.093
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 3.006 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 2.988 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 2.955 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 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.972 0.006 4.217
95 1.233 2.988 0.005 4.226
96 1.243 2.986 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 2.959 0.011 4.214
100 1.240 2.964 0.010 4.214
101 1.250 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 0.151 0.006 0.000 0.158
116 0.156 0.006 0.000 0.162
117 0.154 0.005 0.000 0.159
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1074.193
User time (sec): 888.972
System time (sec): 185.221
Elapsed time (sec): 1076.301
Maximum memory used (kb): 942364.
Average memory used (kb): N/A
Minor page faults: 313046
Major page faults: 0
Voluntary context switches: 23301