iterations/neb0_image01_iter58_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 15:39:08
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 1.63 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 1.63 100 1.64 94 1.64 95 1.64
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 1.63
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 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 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 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
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 0.799- 117 0.97 116 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 0.98
117 0.346 0.694 0.759- 101 0.97
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
0.301894500 0.087566840 0.608302330
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346171770 0.344105260 0.536064550
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331615820 0.588651730 0.618309550
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347902180 0.837542570 0.539419440
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814899530 0.121308600 0.616671780
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840298560 0.353004200 0.535865550
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818152370 0.654421220 0.649462590
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843354300 0.855323480 0.544388840
0.965588830 0.385750390 0.651270580
0.543615210 0.215577530 0.647224790
0.566340680 0.514325200 0.692846070
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297235650 0.185527330 0.551556680
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360917000 0.435109990 0.594544690
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200249960 0.407267300 0.512984120
0.268303470 0.069554680 0.356021960
0.151482000 0.068379800 0.637520370
0.014977020 0.143995640 0.335854020
0.896919330 0.229461830 0.658727160
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384060540 0.688741730 0.566473190
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377749110 0.945312980 0.590930460
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188873590 0.859228840 0.519230100
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917398140 0.533992240 0.679902590
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786286580 0.201276690 0.556195560
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926716890 0.427080760 0.585686030
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707423200 0.435157210 0.514228290
0.759774050 0.096805540 0.359557990
0.667713470 0.097946920 0.649975190
0.509230030 0.185260820 0.337651730
0.393359070 0.152393460 0.661110050
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845102770 0.717499070 0.584811370
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887964280 0.978260500 0.593513600
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694685940 0.905305700 0.519018400
0.777189760 0.621330640 0.359507640
0.669135350 0.579135380 0.644890740
0.521155360 0.680751250 0.333947090
0.418155880 0.586789480 0.679338060
0.572543170 0.346015370 0.688303760
0.538671670 0.259407120 0.579054680
0.826775710 0.775145660 0.697912820
0.121633550 0.366716300 0.674149620
0.177279480 0.643999750 0.632653520
0.608782070 0.553766100 0.758460200
0.363996980 0.693499170 0.799325750
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
0.616032570 0.223231000 0.556673000
0.081000320 0.011324940 0.619680300
0.766956580 0.854448660 0.694393710
0.151015230 0.270876540 0.676575910
0.133046530 0.608866700 0.666978270
0.703854580 0.540113750 0.769636230
0.451911050 0.645539730 0.801040950
0.345690470 0.694342050 0.758772270
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
0.30189450 0.08756684 0.60830233
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34617177 0.34410526 0.53606455
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33161582 0.58865173 0.61830955
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34790218 0.83754257 0.53941944
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81489953 0.12130860 0.61667178
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84029856 0.35300420 0.53586555
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81815237 0.65442122 0.64946259
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84335430 0.85532348 0.54438884
0.96558883 0.38575039 0.65127058
0.54361521 0.21557753 0.64722479
0.56634068 0.51432520 0.69284607
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29723565 0.18552733 0.55155668
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36091700 0.43510999 0.59454469
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20024996 0.40726730 0.51298412
0.26830347 0.06955468 0.35602196
0.15148200 0.06837980 0.63752037
0.01497702 0.14399564 0.33585402
0.89691933 0.22946183 0.65872716
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38406054 0.68874173 0.56647319
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37774911 0.94531298 0.59093046
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18887359 0.85922884 0.51923010
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91739814 0.53399224 0.67990259
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78628658 0.20127669 0.55619556
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92671689 0.42708076 0.58568603
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742320 0.43515721 0.51422829
0.75977405 0.09680554 0.35955799
0.66771347 0.09794692 0.64997519
0.50923003 0.18526082 0.33765173
0.39335907 0.15239346 0.66111005
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84510277 0.71749907 0.58481137
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88796428 0.97826050 0.59351360
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468594 0.90530570 0.51901840
0.77718976 0.62133064 0.35950764
0.66913535 0.57913538 0.64489074
0.52115536 0.68075125 0.33394709
0.41815588 0.58678948 0.67933806
0.57254317 0.34601537 0.68830376
0.53867167 0.25940712 0.57905468
0.82677571 0.77514566 0.69791282
0.12163355 0.36671630 0.67414962
0.17727948 0.64399975 0.63265352
0.60878207 0.55376610 0.75846020
0.36399698 0.69349917 0.79932575
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
0.61603257 0.22323100 0.55667300
0.08100032 0.01132494 0.61968030
0.76695658 0.85444866 0.69439371
0.15101523 0.27087654 0.67657591
0.13304653 0.60886670 0.66697827
0.70385458 0.54011375 0.76963623
0.45191105 0.64553973 0.80104095
0.34569047 0.69434205 0.75877227
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94175661 0.85327931 14.25111233
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37320850 3.35307177 12.55874874
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23137067 5.73601083 14.48555828
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39007017 8.16128282 12.63734603
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94064179 1.18206982 14.44718913
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18813806 3.43978589 12.55408663
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97233850 6.37688978 15.21540173
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21791417 8.33454569 12.75376754
9.40900655 3.75887524 15.25775874
5.29716056 2.10065644 15.16297527
5.51860481 5.01174933 16.23177602
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89635929 1.80783767 12.92169340
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51689074 4.23985098 13.92880274
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95129969 3.96854290 12.01802781
2.61443487 0.67776306 8.34076855
1.47608908 0.66631465 14.93562322
0.14594088 1.40313959 7.86828051
8.73986897 2.23594950 15.43244911
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74240880 6.71131981 13.27115262
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68090821 9.21143218 13.84412972
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84044470 8.37260077 12.16435663
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93942104 5.20339126 15.92854031
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66182805 1.96130448 13.03037160
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03022593 4.16161159 13.72126489
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89335804 4.24031110 12.04717583
7.40348147 0.94330416 8.42360953
6.50641372 0.95442613 15.22741076
4.96210037 1.80524071 7.91039668
3.83301665 1.48497064 15.48827470
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23495182 6.99154054 13.70077364
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65260809 9.53248336 13.90464670
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76924210 8.82158844 12.15939699
7.57318572 6.05444458 8.42242995
6.52026897 5.64328047 15.10829389
5.07830460 6.63345802 7.82360556
4.07464470 5.71786447 15.91531468
5.57904386 3.37168449 16.12536023
5.24898913 2.52774599 13.56590775
8.05636709 7.55326736 16.35047821
1.18523623 3.57340098 15.79376157
1.72746798 6.27533964 14.82160422
5.93216730 5.39607408 17.76896286
3.54690305 6.75767783 18.72634789
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
6.00281849 2.17523430 13.04155691
0.78929304 0.11035384 14.51767177
7.47347034 8.32602117 16.26803363
1.47154073 2.63950769 15.85060392
1.29644796 5.93299196 15.62575348
6.85858426 5.26304122 18.03079131
4.40356588 6.29034570 18.76653104
3.36851856 6.76589112 17.77627393
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1352 (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) : 0.4232075E+04 (-0.2386414E+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 = 45940.75929653
-Hartree energ DENC = -76045.43698297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84389283
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00774213
eigenvalues EBANDS = -1936.14296888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.07541178 eV
energy without entropy = 4232.08315391 energy(sigma->0) = 4232.07799249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662731E+04 (-0.4559743E+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 = 45940.75929653
-Hartree energ DENC = -76045.43698297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84389283
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02093883
eigenvalues EBANDS = -6598.90314512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.65608350 eV
energy without entropy = -430.67702233 energy(sigma->0) = -430.66306311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128590E+03 (-0.5106430E+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 = 45940.75929653
-Hartree energ DENC = -76045.43698297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84389283
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01294504
eigenvalues EBANDS = -7111.75418698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51511915 eV
energy without entropy = -943.52806419 energy(sigma->0) = -943.51943416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221732E+02 (-0.1217249E+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 = 45940.75929653
-Hartree energ DENC = -76045.43698297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84389283
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01280361
eigenvalues EBANDS = -7123.97136213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73243574 eV
energy without entropy = -955.74523934 energy(sigma->0) = -955.73670360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3950632E+00 (-0.3945228E+00)
number of electron 559.9999930 magnetization
augmentation part 51.8883199 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -76045.43698297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84389283
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01276246
eigenvalues EBANDS = -7124.36638416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12749891 eV
energy without entropy = -956.14026137 energy(sigma->0) = -956.13175307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080766E+03 (-0.4710129E+02)
number of electron 559.9999942 magnetization
augmentation part 42.2447637 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37965E+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 = 45940.75929653
-Hartree energ DENC = -77350.74434263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82692972
PAW double counting = 45917.22086216 -45520.59019599
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.25219855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05088194 eV
energy without entropy = -848.06247776 energy(sigma->0) = -848.05474721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4683090E+00 (-0.1438577E+01)
number of electron 559.9999943 magnetization
augmentation part 41.5652644 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= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77559.00417092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98970541
PAW double counting = 65582.81878560 -65185.85807940
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.01687700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58257295 eV
energy without entropy = -847.59416879 energy(sigma->0) = -847.58643823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3369656E+00 (-0.9563927E-01)
number of electron 559.9999943 magnetization
augmentation part 41.7788666 magnetization
Broyden mixing:
rms(total) = 0.59257E+00 rms(broyden)= 0.59255E+00
rms(prec ) = 0.60985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0866 1.0866 2.5017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77656.13681171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97260449
PAW double counting = 75643.26320921 -75246.35580535
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.47686736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24560736 eV
energy without entropy = -847.25720320 energy(sigma->0) = -847.24947264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4595786E-01 (-0.4103587E-01)
number of electron 559.9999943 magnetization
augmentation part 41.7041828 magnetization
Broyden mixing:
rms(total) = 0.85669E-01 rms(broyden)= 0.85626E-01
rms(prec ) = 0.96228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.5211 1.0379 1.0379 1.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77780.29993164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88791146
PAW double counting = 83485.02616415 -83088.69332930
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.60852753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19964950 eV
energy without entropy = -847.21124534 energy(sigma->0) = -847.20351478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6419088E-02 (-0.7048212E-02)
number of electron 559.9999943 magnetization
augmentation part 41.6609901 magnetization
Broyden mixing:
rms(total) = 0.58720E-01 rms(broyden)= 0.58691E-01
rms(prec ) = 0.66994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.5546 1.6744 1.0278 1.0278 0.6533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77803.49984086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44018242
PAW double counting = 83038.97029606 -82642.60130213
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.00346744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20606859 eV
energy without entropy = -847.21766443 energy(sigma->0) = -847.20993387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1868202E-03 (-0.6455317E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6745040 magnetization
Broyden mixing:
rms(total) = 0.33047E-01 rms(broyden)= 0.33044E-01
rms(prec ) = 0.41964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.5015 2.2614 1.0302 1.0302 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77814.26287273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54428023
PAW double counting = 82826.71076052 -82430.26000025
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.42611290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20588177 eV
energy without entropy = -847.21747761 energy(sigma->0) = -847.20974705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1465144E-02 (-0.7044511E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6751654 magnetization
Broyden mixing:
rms(total) = 0.11712E-01 rms(broyden)= 0.11700E-01
rms(prec ) = 0.20780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.9603 2.5195 1.1483 1.1483 0.9004 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77831.22615591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68338344
PAW double counting = 82508.53154558 -82112.01434887
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.66983452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20734691 eV
energy without entropy = -847.21894276 energy(sigma->0) = -847.21121219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3407882E-02 (-0.4316042E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6803184 magnetization
Broyden mixing:
rms(total) = 0.13446E-01 rms(broyden)= 0.13440E-01
rms(prec ) = 0.17575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
3.1320 2.5400 1.1526 1.1526 1.1463 1.1463 0.8855 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77843.74465602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75374316
PAW double counting = 82414.03352127 -82017.46856296
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.27286361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21075479 eV
energy without entropy = -847.22235064 energy(sigma->0) = -847.21462008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4025386E-02 (-0.2823636E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6795519 magnetization
Broyden mixing:
rms(total) = 0.93512E-02 rms(broyden)= 0.93428E-02
rms(prec ) = 0.12228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
3.5242 2.4307 2.2635 1.1391 1.1391 0.8951 1.0302 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77851.00376736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77988321
PAW double counting = 82463.80516438 -82067.24021719
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.04390659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21478018 eV
energy without entropy = -847.22637602 energy(sigma->0) = -847.21864546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4939476E-02 (-0.1255680E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6775356 magnetization
Broyden mixing:
rms(total) = 0.36630E-02 rms(broyden)= 0.36568E-02
rms(prec ) = 0.53941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7157
4.8364 2.7778 2.4837 1.0798 1.0798 1.0869 1.0869 0.9222 0.9222 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77859.67796762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81382201
PAW double counting = 82563.24768888 -82166.69060984
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.40071645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21971966 eV
energy without entropy = -847.23131550 energy(sigma->0) = -847.22358494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2157124E-02 (-0.3973304E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6762457 magnetization
Broyden mixing:
rms(total) = 0.36522E-02 rms(broyden)= 0.36509E-02
rms(prec ) = 0.43175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
5.3338 2.8241 2.4702 1.0151 1.0151 1.0266 1.0266 1.1497 1.1497 0.9617
0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77863.63292438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81802827
PAW double counting = 82576.89727020 -82180.34419548
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.44811875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22187678 eV
energy without entropy = -847.23347263 energy(sigma->0) = -847.22574206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1042703E-02 (-0.1894025E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6764532 magnetization
Broyden mixing:
rms(total) = 0.24617E-02 rms(broyden)= 0.24602E-02
rms(prec ) = 0.29358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
5.6660 2.8286 2.4558 1.3564 1.3564 1.2714 1.0561 1.0561 0.8781 0.8781
0.9890 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77864.71018853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81317105
PAW double counting = 82561.82718838 -82165.27459983
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.36655392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22291948 eV
energy without entropy = -847.23451533 energy(sigma->0) = -847.22678476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7406317E-03 (-0.2689538E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6766780 magnetization
Broyden mixing:
rms(total) = 0.13515E-02 rms(broyden)= 0.13513E-02
rms(prec ) = 0.17178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.8961 3.2397 2.5430 2.4652 0.9650 0.9650 1.1802 1.1802 1.0430 1.0430
0.8668 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77865.39736440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80993778
PAW double counting = 82551.22956003 -82154.67778514
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.67607175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22366011 eV
energy without entropy = -847.23525596 energy(sigma->0) = -847.22752540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5471917E-03 (-0.3965659E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6770277 magnetization
Broyden mixing:
rms(total) = 0.73805E-03 rms(broyden)= 0.73738E-03
rms(prec ) = 0.88377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8627
7.1082 3.4141 2.6191 2.4769 1.2542 1.2542 0.9870 0.9870 1.0316 1.0316
0.8707 0.8707 1.0865 1.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77866.09858821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80730572
PAW double counting = 82544.40030134 -82147.84924894
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.97204058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22420731 eV
energy without entropy = -847.23580315 energy(sigma->0) = -847.22807259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9692300E-04 (-0.3375164E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6767449 magnetization
Broyden mixing:
rms(total) = 0.70317E-03 rms(broyden)= 0.70198E-03
rms(prec ) = 0.77763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
7.3572 3.5371 2.8067 2.4761 1.2597 1.2597 0.9828 0.9828 1.1248 1.1248
0.9033 0.9033 0.9500 0.8197 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77866.23626675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81024381
PAW double counting = 82545.79995010 -82149.24873515
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.83755960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22430423 eV
energy without entropy = -847.23590008 energy(sigma->0) = -847.22816951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3215747E-04 (-0.3531476E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6769026 magnetization
Broyden mixing:
rms(total) = 0.60455E-03 rms(broyden)= 0.60450E-03
rms(prec ) = 0.65264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
7.4000 3.7361 2.8210 2.4519 1.5694 1.2892 1.2892 1.0552 1.0552 0.8580
0.9014 0.9014 0.9720 0.9720 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77866.28363480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80986912
PAW double counting = 82545.11735924 -82148.56508921
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.79090410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22433639 eV
energy without entropy = -847.23593223 energy(sigma->0) = -847.22820167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1956960E-04 (-0.2086807E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6769265 magnetization
Broyden mixing:
rms(total) = 0.28252E-03 rms(broyden)= 0.28241E-03
rms(prec ) = 0.31754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9040
7.8383 4.6786 2.9333 2.4903 2.2167 1.2583 1.2583 1.0079 1.0079 1.0227
1.0227 0.8694 0.8694 0.9889 0.9889 0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77866.32352216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81049563
PAW double counting = 82547.27204722 -82150.71926989
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.75217012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22435596 eV
energy without entropy = -847.23595180 energy(sigma->0) = -847.22822124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8546849E-05 (-0.1628945E-06)
number of electron 559.9999943 magnetization
augmentation part 41.6769265 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.75929653
-Hartree energ DENC = -77866.38666129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81107274
PAW double counting = 82547.87014098 -82151.31707882
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.68990148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22436450 eV
energy without entropy = -847.23596035 energy(sigma->0) = -847.22822979
--------------------------------------------------------------------------------------------------------
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 -90.3117 2 -90.2994 3 -90.2470 4 -89.9480 5 -90.0587
6 -90.2172 7 -90.4268 8 -90.1719 9 -90.2376 10 -90.2219
11 -89.9187 12 -90.4446 13 -90.2039 14 -90.3739 15 -90.4604
16 -90.2809 17 -91.1941 18 -89.9646 19 -90.4023 20 -90.1889
21 -90.4788 22 -90.2424 23 -90.1684 24 -90.6440 25 -89.9419
26 -90.5911 27 -90.1821 28 -91.2011 29 -90.7862 30 -90.6999
31 -90.4974 32 -75.4330 33 -76.3280 34 -76.1493 35 -76.0032
36 -76.4485 37 -76.1219 38 -76.1398 39 -75.9697 40 -76.0573
41 -76.2371 42 -76.0648 43 -75.7015 44 -76.1967 45 -76.3163
46 -76.1980 47 -76.7570 48 -75.4626 49 -75.9624 50 -76.0986
51 -76.2230 52 -76.4126 53 -76.1946 54 -76.1571 55 -76.2205
56 -76.0439 57 -76.3507 58 -76.0437 59 -76.3607 60 -76.1138
61 -76.0657 62 -76.4997 63 -75.4653 64 -76.5212 65 -76.1317
66 -76.9470 67 -76.5044 68 -76.4343 69 -76.1136 70 -76.6032
71 -76.0673 72 -76.3739 73 -76.0525 74 -76.5565 75 -76.2750
76 -76.7853 77 -76.2916 78 -76.3982 79 -75.4926 80 -76.1121
81 -76.0845 82 -76.5182 83 -76.4851 84 -76.2476 85 -76.1577
86 -76.9546 87 -76.0420 88 -76.5398 89 -76.0341 90 -76.4957
91 -76.1772 92 -76.2980 93 -76.1871 94 -76.2827 95 -76.6175
96 -76.6108 97 -76.2812 98 -76.4088 99 -76.0678 100 -76.4697
101 -74.6954 102 -38.9208 103 -40.6575 104 -38.9562 105 -40.6052
106 -38.9387 107 -40.7103 108 -38.9678 109 -40.6874 110 -40.5083
111 -40.3218 112 -40.5482 113 -40.3029 114 -40.1720 115 -40.7072
116 -38.5995 117 -38.8293
E-fermi : -1.2125 XC(G=0): -6.1498 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.1000 2.00000
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277 -2.4979 2.00000
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279 -2.4201 2.00000
280 -1.3808 1.99992
281 2.5528 -0.00000
282 3.1387 -0.00000
283 3.6267 -0.00000
284 4.0225 -0.00000
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286 4.4671 0.00000
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288 4.5716 0.00000
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290 4.8118 0.00000
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299 5.4535 0.00000
300 5.4867 0.00000
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302 5.6417 0.00000
303 5.7141 0.00000
304 5.7167 0.00000
305 5.8516 0.00000
306 5.9086 0.00000
307 5.9937 0.00000
308 6.0336 0.00000
309 6.0890 0.00000
310 6.1212 0.00000
311 6.1907 0.00000
312 6.2223 0.00000
313 6.2536 0.00000
314 6.2701 0.00000
315 6.3368 0.00000
316 6.3478 0.00000
317 6.3644 0.00000
318 6.4099 0.00000
319 6.4521 0.00000
320 6.5130 0.00000
321 6.5479 0.00000
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324 6.5935 0.00000
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336 6.9254 0.00000
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339 7.0384 0.00000
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 57611.35874 57545.15649-69215.94448 -99.99803 440.97183 -169.07008
Hartree 67547.53514 67247.03563-56928.06310 -6.74272 466.49999 -111.14691
E(xc) -2610.98762 -2609.49285 -2611.09769 0.53976 -0.15265 -0.34260
Local ************************118242.28462 108.81259 -926.73172 251.11352
n-local -800.13667 -795.32273 -780.86335 -10.89196 -4.12243 -0.26468
augment 335.35117 332.16051 329.61101 1.12491 1.57751 1.87269
Kinetic 10531.50893 10479.28743 10439.68961 15.01857 23.69148 26.67934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9823964 -24.7387825 -40.7861971 7.8631167 1.7340135 -1.1587270
in kB -12.9516706 -17.8179012 -29.3759173 5.6633441 1.2489087 -0.8345635
external PRESSURE = -20.0484964 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 -.441E+01 -.103E+02 -.734E+02 -.456E+00 -.759E+00 -.322E-01 -.272E-04 -.120E-03 -.246E-03
0.233E+01 0.783E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.766E-01 -.258E+00 -.307E+00 -.122E-04 -.526E-04 0.174E-03
0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 0.269E-01 0.103E+01 0.383E+00 0.205E-05 -.307E-03 0.426E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.980E-04 -.574E-04 0.179E-03
0.185E+02 0.209E+00 -.774E+02 -.157E+02 0.121E+01 0.780E+02 -.292E+01 -.888E+00 -.117E+01 -.106E-03 -.774E-04 -.475E-03
0.814E+01 0.286E+00 0.375E+03 -.796E+01 -.102E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.713E-04 -.386E-04 0.383E-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 0.176E-04 0.627E-04 -.210E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.228E-04 0.974E-05 -.139E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.273E-05 -.663E-04 -.130E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.999E-05 0.167E-04 0.164E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.648E-05 0.695E-04 -.105E-03
-.354E+02 0.366E+02 -.267E+02 0.413E+02 -.393E+02 0.224E+02 -.590E+01 0.273E+01 0.434E+01 -.180E-04 -.485E-04 0.222E-04
0.455E+02 0.544E+02 -.974E+02 -.513E+02 -.590E+02 0.941E+02 0.583E+01 0.463E+01 0.328E+01 -.139E-04 -.114E-03 0.756E-04
0.464E+02 -.768E+02 -.146E+03 -.513E+02 0.835E+02 0.146E+03 0.490E+01 -.669E+01 0.439E+00 -.916E-04 -.872E-05 0.139E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.830E+02 0.165E+03 -.257E+01 0.774E+01 -.592E+00 0.473E-04 -.607E-04 0.278E-03
0.316E+02 -.144E+00 -.204E+03 -.353E+02 -.260E+01 0.210E+03 0.384E+01 0.276E+01 -.678E+01 0.490E-05 0.577E-04 0.370E-03
-.872E+02 0.105E+02 -.166E+03 0.950E+02 -.115E+02 0.169E+03 -.787E+01 0.102E+01 -.248E+01 -.470E-04 0.776E-04 0.126E-03
-.556E+02 0.233E+02 -.123E+03 0.628E+02 -.272E+02 0.123E+03 -.720E+01 0.390E+01 -.543E+00 -.167E-03 0.877E-04 0.117E-03
0.343E+02 -.236E+02 -.531E+02 -.361E+02 0.238E+02 0.445E+02 0.174E+01 -.165E+00 0.829E+01 -.636E-04 0.688E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.186E+02 0.101E+03 -.689E-12 0.213E-13 0.129E-11 0.138E+03 0.186E+02 -.101E+03 -.563E-03 0.843E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020804 0.092277 0.061239
3.65212 1.18156 7.18930 -0.085278 -0.053532 -0.084670
2.94176 0.85328 14.25111 0.019852 -0.000860 0.013243
0.98910 3.84707 3.50002 -0.006762 -0.017571 -0.035951
0.92085 3.69558 10.83033 -0.047549 0.532568 -0.590118
3.43530 3.58730 5.34971 -0.010832 0.013223 -0.086571
3.37321 3.35307 12.55875 -0.019457 -0.029398 -0.050568
1.26609 6.12413 8.94221 -0.112490 -0.223326 0.236956
3.70954 6.05660 7.17783 -0.033442 0.002476 0.035865
3.23137 5.73601 14.48556 0.041924 -0.015694 0.091622
1.11662 8.70475 3.42756 0.001069 -0.009458 -0.043921
0.87078 8.50959 10.85368 0.428177 -0.259536 -0.030440
3.51474 8.46827 5.34655 -0.020591 -0.032289 -0.095621
3.39007 8.16128 12.63735 0.005253 0.063223 -0.049306
6.09869 1.66134 9.05363 0.034868 -0.040445 -0.233062
8.48284 0.93746 7.21389 0.066997 -0.037252 -0.119788
7.94064 1.18207 14.44719 -0.009162 -0.006015 0.013479
5.82459 3.56938 3.47336 0.043815 -0.007604 -0.016486
5.85726 4.11193 10.79327 -0.264301 0.861066 -0.193248
8.26296 3.36034 5.36980 0.009171 0.068435 -0.091116
8.18814 3.43979 12.55409 0.012516 0.015970 0.011620
6.17059 6.58832 9.01652 -0.061102 -0.083541 0.101758
8.54518 5.86533 7.14066 0.075338 0.015545 0.012564
7.97234 6.37689 15.21540 0.003280 0.016813 0.023528
5.89578 8.44666 3.45139 0.049285 -0.008992 0.000092
5.76001 8.98597 10.84576 0.402403 -0.654202 0.579831
8.36136 8.25931 5.29831 0.010957 0.002949 -0.110439
8.21791 8.33455 12.75377 0.011068 -0.000193 0.020790
9.40901 3.75888 15.25776 -0.021928 0.020505 -0.001555
5.29716 2.10066 15.16298 0.026943 -0.024768 -0.004049
5.51860 5.01175 16.23178 -0.101069 0.012277 -0.084952
0.70693 0.14143 2.41478 -0.017012 -0.015100 0.022795
0.80354 0.27316 10.26625 -0.102172 -0.024463 -0.000378
2.94701 2.33916 6.28181 0.005308 0.006594 0.037665
2.89636 1.80784 12.92169 -0.012907 0.026238 -0.020640
1.51405 2.61122 2.51433 0.000522 0.037640 0.012004
1.53129 2.68814 9.71572 -0.030067 -0.177899 -0.068233
4.08418 4.76374 6.26957 0.021144 -0.068649 -0.005718
3.51689 4.23985 13.92880 -0.009300 0.015990 0.003106
4.54227 3.00340 4.30632 0.032249 -0.020688 0.012470
4.37915 3.64663 11.25426 -0.481375 -0.668463 1.143363
2.17960 4.23687 4.54798 -0.037543 0.019686 0.021509
1.95130 3.96854 12.01803 0.023949 0.003365 0.015078
2.61443 0.67776 8.34077 0.024685 -0.005633 -0.011183
1.47609 0.66631 14.93562 -0.001590 0.000330 0.008711
0.14594 1.40314 7.86828 -0.034655 0.024662 -0.017608
8.73987 2.23595 15.43245 -0.000558 -0.003561 -0.004394
0.50429 5.06347 2.56386 -0.008823 -0.017729 0.024158
0.70026 5.12930 10.09721 -0.301965 0.179764 -0.499345
3.01379 7.22496 6.27768 -0.012522 0.050804 -0.007492
3.74241 6.71132 13.27115 -0.022714 -0.040092 -0.009587
1.62502 7.42434 2.49227 0.003232 0.006952 0.024751
1.41301 7.57706 9.64875 -0.049161 0.132067 0.004030
4.11910 9.66193 6.27926 0.020912 -0.022694 0.027157
3.68091 9.21143 13.84413 -0.013767 0.007358 -0.004595
4.65353 7.88023 4.34164 0.015200 0.004507 0.032782
4.29534 8.47306 11.32413 0.150595 -0.073408 0.031297
2.28489 9.10392 4.49575 -0.011644 0.025799 0.035728
1.84044 8.37260 12.16436 -0.011483 -0.000129 0.010993
2.70938 5.61923 8.39061 0.070933 0.018326 -0.072010
0.28934 6.25201 7.65414 -0.019232 0.063748 -0.084399
8.93942 5.20339 15.92854 0.007730 -0.067683 0.004027
5.44646 9.61874 2.44216 0.012294 -0.010927 0.014862
5.61774 0.77526 10.33697 0.068848 -0.057230 0.258999
7.97477 1.89250 6.00260 -0.025709 0.023000 0.042915
7.66183 1.96130 13.03037 0.001966 -0.001125 0.002869
6.34807 2.30089 2.53032 -0.009518 0.026394 0.007537
6.42912 3.15709 9.60395 0.086749 -0.053120 0.205066
8.57548 4.32833 6.63677 -0.011366 -0.088134 -0.031858
9.03023 4.16161 13.72126 0.008877 -0.005355 -0.007340
9.51132 3.20221 4.34874 0.051914 -0.032610 0.004863
9.23204 3.17467 11.40587 1.099871 -0.328894 -1.746283
6.98899 3.94268 4.55149 -0.044425 0.012773 0.015553
6.89336 4.24031 12.04718 0.014769 -0.002103 0.011691
7.40348 0.94330 8.42361 -0.098123 0.025605 0.086810
6.50641 0.95443 15.22741 0.023358 -0.000370 -0.012308
4.96210 1.80524 7.91040 0.078300 0.018145 0.096812
3.83302 1.48497 15.48827 -0.038882 0.000813 -0.010990
5.40975 4.75821 2.47045 -0.008013 -0.002513 -0.007492
5.73783 5.63544 10.25661 -0.196862 0.062450 -0.332564
8.05979 6.77225 5.88408 -0.032957 0.040797 0.008375
8.23495 6.99154 13.70077 0.015967 0.038475 -0.069604
6.38818 7.16377 2.51243 0.008957 0.017973 0.014690
6.32809 8.08806 9.62085 -0.013103 0.130101 -0.043394
8.67768 9.19784 6.59030 0.012318 -0.020449 0.023351
8.65261 9.53248 13.90465 0.006763 -0.004587 -0.013345
9.60864 8.12604 4.27782 0.060156 -0.026481 0.024187
9.13650 8.06737 11.37972 -0.646732 0.474234 1.583997
7.09137 8.85605 4.48321 -0.050785 0.037025 0.003714
6.76924 8.82159 12.15940 -0.009069 -0.006009 -0.007556
7.57319 6.05444 8.42243 -0.025700 -0.005191 0.000345
6.52027 5.64328 15.10829 0.023900 0.009333 -0.058892
5.07830 6.63346 7.82361 0.013025 0.022927 -0.041895
4.07464 5.71786 15.91531 0.033851 -0.028972 -0.049558
5.57904 3.37168 16.12536 0.018321 0.040589 -0.016737
5.24899 2.52775 13.56591 -0.039915 0.003849 -0.041080
8.05637 7.55327 16.35048 -0.024140 -0.018426 -0.001938
1.18524 3.57340 15.79376 0.014960 0.016953 0.004233
1.72747 6.27534 14.82160 0.021398 -0.035409 0.006087
5.93217 5.39607 17.76896 -0.045835 0.064982 0.024458
3.54690 6.75768 18.72635 0.026847 0.031589 0.437091
1.01464 1.08523 2.51103 0.002855 -0.016253 -0.013653
1.95568 2.89529 1.69761 0.007131 -0.015292 -0.005475
0.94436 5.95778 2.56480 0.010553 0.012251 -0.012109
2.05618 7.67303 1.65822 -0.000164 -0.016204 0.000788
5.78160 0.81113 2.52924 0.002053 -0.015310 -0.027807
6.72430 2.56641 1.67514 0.000123 -0.011977 0.003779
5.78424 5.68039 2.53562 0.012801 0.019817 -0.010922
6.77779 7.41649 1.65929 0.003827 -0.018415 0.004614
6.00282 2.17523 13.04156 0.012632 -0.013296 -0.023732
0.78929 0.11035 14.51767 -0.002555 -0.002630 -0.001819
7.47347 8.32602 16.26803 -0.002115 -0.016167 -0.007403
1.47154 2.63951 15.85060 0.009438 -0.012721 0.002583
1.29645 5.93299 15.62575 0.056132 0.016042 0.024220
6.85858 5.26304 18.03079 -0.044696 0.028672 0.037570
4.40357 6.29035 18.76653 0.004649 0.034916 0.040354
3.36852 6.76589 17.77627 -0.122666 0.026172 -0.343427
-----------------------------------------------------------------------------------
total drift: 0.098130 0.027578 0.005273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2243645035 eV
energy without entropy= -847.2359603490 energy(sigma->0) = -847.22822979
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.117
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 0.952 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 2.034
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 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.975 0.492 2.095
31 0.625 0.970 0.491 2.086
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 4.249
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 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
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 1.238 2.969 0.006 4.214
95 1.233 2.989 0.005 4.226
96 1.243 2.987 0.010 4.241
97 1.243 2.956 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.960 0.011 4.214
100 1.240 2.965 0.010 4.215
101 1.250 2.939 0.016 4.204
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 0.155 0.006 0.000 0.161
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1001.248
User time (sec): 818.157
System time (sec): 183.091
Elapsed time (sec): 1002.909
Maximum memory used (kb): 940028.
Average memory used (kb): N/A
Minor page faults: 285306
Major page faults: 0
Voluntary context switches: 22803