./iterations/neb0_image05_iter20_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 02:05:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 39 1.65 35 1.66 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.327 0.594 0.618- 39 1.62 99 1.64 51 1.65 94 1.70
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.651- 92 1.65 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.217 0.651- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.572 0.516 0.708- 92 1.69 95 1.69 100 1.71 94 1.90
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.440 0.596- 10 1.62 7 1.65
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.585- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.665 0.579 0.654- 24 1.65 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.606 0.681- 10 1.70 31 1.90
95 0.559 0.346 0.694- 30 1.63 31 1.69
96 0.542 0.270 0.583- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.169 0.646 0.627- 114 0.97 10 1.64
100 0.681 0.490 0.765- 115 0.98 31 1.71
101 0.439 0.632 0.773- 116 0.95 117 1.02
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.774 0.525 0.768- 100 0.98
116 0.497 0.610 0.805- 101 0.95
117 0.399 0.653 0.734- 101 1.02
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.302560610 0.088090410 0.608752150
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343352630 0.348028530 0.536976280
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.327205570 0.594273260 0.617951110
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343274230 0.839353470 0.539053520
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813865610 0.121726780 0.616739390
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835530700 0.353046760 0.535959450
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815534100 0.655644020 0.651369960
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838811090 0.856197330 0.544720420
0.964895760 0.387170080 0.650734570
0.542691080 0.217135950 0.650663260
0.571676370 0.515859100 0.708363360
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302660290 0.187166430 0.552257940
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357296090 0.439641200 0.595717630
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195823800 0.406815160 0.513827850
0.264636230 0.071637870 0.356300840
0.150946190 0.071848700 0.637379900
0.011309780 0.146078830 0.336132900
0.896356320 0.230726080 0.658225850
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377015700 0.687374440 0.563111940
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374871730 0.943828990 0.591475180
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184361300 0.865096820 0.519644980
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925516360 0.539250040 0.679053510
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783791580 0.200278970 0.555954630
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920113030 0.428706460 0.585869430
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703354100 0.436129220 0.514434460
0.756106810 0.098888730 0.359836870
0.667852990 0.097058180 0.651007970
0.505562790 0.187344010 0.337930610
0.392856720 0.148075270 0.662392310
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833934340 0.718406160 0.585494310
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886308310 0.978297700 0.593545650
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690739430 0.907161240 0.519165060
0.773522520 0.623413830 0.359786520
0.665135360 0.578503430 0.653596890
0.517488120 0.682834440 0.334225970
0.411617750 0.606086760 0.681153450
0.559488550 0.346385010 0.694137890
0.541879440 0.269622310 0.583262470
0.829781030 0.779678810 0.698922580
0.121335820 0.365894070 0.673050830
0.168660370 0.645759230 0.626508870
0.680575150 0.489765560 0.764551710
0.439375370 0.631838500 0.772983730
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.615012320 0.228090840 0.560050460
0.081486170 0.014755430 0.619017510
0.768038460 0.857725720 0.694939870
0.148490680 0.269120620 0.674622100
0.118151510 0.613712730 0.659821530
0.773971630 0.525485040 0.767969430
0.496536600 0.610281500 0.804784470
0.399179870 0.652679360 0.733522740
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30256061 0.08809041 0.60875215
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34335263 0.34802853 0.53697628
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32720557 0.59427326 0.61795111
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34327423 0.83935347 0.53905352
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81386561 0.12172678 0.61673939
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83553070 0.35304676 0.53595945
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81553410 0.65564402 0.65136996
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83881109 0.85619733 0.54472042
0.96489576 0.38717008 0.65073457
0.54269108 0.21713595 0.65066326
0.57167637 0.51585910 0.70836336
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30266029 0.18716643 0.55225794
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35729609 0.43964120 0.59571763
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19582380 0.40681516 0.51382785
0.26463623 0.07163787 0.35630084
0.15094619 0.07184870 0.63737990
0.01130978 0.14607883 0.33613290
0.89635632 0.23072608 0.65822585
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37701570 0.68737444 0.56311194
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37487173 0.94382899 0.59147518
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18436130 0.86509682 0.51964498
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92551636 0.53925004 0.67905351
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78379158 0.20027897 0.55595463
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92011303 0.42870646 0.58586943
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70335410 0.43612922 0.51443446
0.75610681 0.09888873 0.35983687
0.66785299 0.09705818 0.65100797
0.50556279 0.18734401 0.33793061
0.39285672 0.14807527 0.66239231
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83393434 0.71840616 0.58549431
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88630831 0.97829770 0.59354565
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69073943 0.90716124 0.51916506
0.77352252 0.62341383 0.35978652
0.66513536 0.57850343 0.65359689
0.51748812 0.68283444 0.33422597
0.41161775 0.60608676 0.68115345
0.55948855 0.34638501 0.69413789
0.54187944 0.26962231 0.58326247
0.82978103 0.77967881 0.69892258
0.12133582 0.36589407 0.67305083
0.16866037 0.64575923 0.62650887
0.68057515 0.48976556 0.76455171
0.43937537 0.63183850 0.77298373
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61501232 0.22809084 0.56005046
0.08148617 0.01475543 0.61901751
0.76803846 0.85772572 0.69493987
0.14849068 0.26912062 0.67462210
0.11815151 0.61371273 0.65982153
0.77397163 0.52548504 0.76796943
0.49653660 0.61028150 0.80478447
0.39917987 0.65267936 0.73352274
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94824740 0.85838114 14.26165057
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34573790 3.39130137 12.58010846
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.18839578 5.79078881 14.47716086
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34497394 8.17892880 12.62877337
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93056694 1.18614470 14.44877307
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14167851 3.44020060 12.55628649
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94682524 6.38880514 15.26008698
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17364368 8.34306077 12.76153569
9.40225305 3.77270915 15.24520127
5.28815554 2.11584218 15.24353064
5.57059749 5.02669615 16.59531012
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94921872 1.82380959 12.93812230
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48160744 4.28400454 13.95628201
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90816977 3.96413710 12.03779444
2.57870011 0.69806233 8.34730206
1.47086798 0.70011672 14.93233234
0.11020612 1.42343886 7.87481402
8.73438282 2.24826876 15.42070458
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67376163 6.69799650 13.19240633
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65287010 9.19697170 13.85689124
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79647550 8.42978025 12.17407631
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01852758 5.25462495 15.90864834
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63751597 1.95158237 13.02472717
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96587580 4.17745293 13.72556153
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85370742 4.24978268 12.05200591
7.36774671 0.96360343 8.43014304
6.50777325 0.94576596 15.25160640
4.92636561 1.82553998 7.91693019
3.82812159 1.44289281 15.51831507
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12612307 7.00037951 13.71677334
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63647179 9.53284584 13.90539755
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73078604 8.83966941 12.16283289
7.53745096 6.07474385 8.42896346
6.48129179 5.63712254 15.31225879
5.04256984 6.65375729 7.83013907
4.01093507 5.90590334 15.95784506
5.45183547 3.37528638 16.26204036
5.28024666 2.62728607 13.66448650
8.08565189 7.59743982 16.37413455
1.18233506 3.56538890 15.76801947
1.64348062 6.29248458 14.67764932
6.63174205 4.77243234 17.91167281
4.28141421 6.15683653 18.10921547
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.99287685 2.22259013 13.12068296
0.79402732 0.14378163 14.50214414
7.48401253 8.35795389 16.28082889
1.44694070 2.62239744 15.80483068
1.15130612 5.98021323 15.45808766
7.54182723 5.12049438 17.99174206
4.83841152 5.94677823 18.85423303
3.88973639 6.35991654 17.18473603
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1345
Maximum index for augmentation-charges 1358 (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) : 0.4230900E+04 (-0.2385292E+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 = 45988.56007934
-Hartree energ DENC = -76110.44312364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54227263
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01986899
eigenvalues EBANDS = -1919.83878751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.90022621 eV
energy without entropy = 4230.88035722 energy(sigma->0) = 4230.89360321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4655908E+04 (-0.4559967E+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 = 45988.56007934
-Hartree energ DENC = -76110.44312364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54227263
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00839844
eigenvalues EBANDS = -6575.73547894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.00793578 eV
energy without entropy = -425.01633422 energy(sigma->0) = -425.01073526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5154259E+03 (-0.5131140E+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 = 45988.56007934
-Hartree energ DENC = -76110.44312364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54227263
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02421991
eigenvalues EBANDS = -7091.17720655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.43384192 eV
energy without entropy = -940.45806182 energy(sigma->0) = -940.44191522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1243406E+02 (-0.1238727E+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 = 45988.56007934
-Hartree energ DENC = -76110.44312364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54227263
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02420924
eigenvalues EBANDS = -7103.61125725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.86790328 eV
energy without entropy = -952.89211252 energy(sigma->0) = -952.87597303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3984635E+00 (-0.3979238E+00)
number of electron 560.0000125 magnetization
augmentation part 51.8930574 magnetization
Broyden mixing:
rms(total) = 0.80823E+01 rms(broyden)= 0.80766E+01
rms(prec ) = 0.83957E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -76110.44312364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54227263
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02424940
eigenvalues EBANDS = -7104.00976095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.26636682 eV
energy without entropy = -953.29061622 energy(sigma->0) = -953.27444995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079990E+03 (-0.4709557E+02)
number of electron 560.0000105 magnetization
augmentation part 42.2097735 magnetization
Broyden mixing:
rms(total) = 0.37408E+01 rms(broyden)= 0.37385E+01
rms(prec ) = 0.37734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77422.87011312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.29301892
PAW double counting = 45654.59593753 -45257.89935403
entropy T*S EENTRO = 0.02518264
eigenvalues EBANDS = -5743.68931596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.26739369 eV
energy without entropy = -845.29257633 energy(sigma->0) = -845.27578791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4020340E+00 (-0.1433831E+01)
number of electron 560.0000105 magnetization
augmentation part 41.5497105 magnetization
Broyden mixing:
rms(total) = 0.14534E+01 rms(broyden)= 0.14531E+01
rms(prec ) = 0.14817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.2698 1.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77633.88578228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.05063515
PAW double counting = 64898.68120759 -64501.58810929
entropy T*S EENTRO = 0.02467668
eigenvalues EBANDS = -5543.42523786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.86535969 eV
energy without entropy = -844.89003637 energy(sigma->0) = -844.87358525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3384196E+00 (-0.9320297E-01)
number of electron 560.0000105 magnetization
augmentation part 41.7518468 magnetization
Broyden mixing:
rms(total) = 0.60190E+00 rms(broyden)= 0.60186E+00
rms(prec ) = 0.62060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0840 1.0840 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77738.68959656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.96139524
PAW double counting = 74633.31084091 -74236.28255966
entropy T*S EENTRO = 0.05387736
eigenvalues EBANDS = -5442.15814766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.52694005 eV
energy without entropy = -844.58081741 energy(sigma->0) = -844.54489917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6712680E-01 (-0.3243747E-01)
number of electron 560.0000101 magnetization
augmentation part 41.6842537 magnetization
Broyden mixing:
rms(total) = 0.17423E+00 rms(broyden)= 0.17340E+00
rms(prec ) = 0.19468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.5047 1.0939 1.0939 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77878.47547096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79746387
PAW double counting = 82396.84914386 -82000.37559369
entropy T*S EENTRO = 0.11452814
eigenvalues EBANDS = -5307.64713479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.45981324 eV
energy without entropy = -844.57434138 energy(sigma->0) = -844.49798929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.3069363E-01 (-0.9075105E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6639368 magnetization
Broyden mixing:
rms(total) = 0.10828E+00 rms(broyden)= 0.10741E+00
rms(prec ) = 0.12534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.5308 1.1181 1.1181 0.6205 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77883.53446792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02683993
PAW double counting = 82241.77844705 -81845.29654332
entropy T*S EENTRO = 0.11465405
eigenvalues EBANDS = -5302.79529973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42911962 eV
energy without entropy = -844.54377366 energy(sigma->0) = -844.46733763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.6964781E-02 (-0.1419723E-01)
number of electron 560.0000103 magnetization
augmentation part 41.6577569 magnetization
Broyden mixing:
rms(total) = 0.12364E+00 rms(broyden)= 0.12276E+00
rms(prec ) = 0.14849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.5370 1.5775 1.0334 1.0334 0.3442 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77898.28876929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25408907
PAW double counting = 82128.26669571 -81731.74947410
entropy T*S EENTRO = 0.11351481
eigenvalues EBANDS = -5288.30939093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.43608440 eV
energy without entropy = -844.54959921 energy(sigma->0) = -844.47392267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1599957E-01 (-0.3426291E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6528273 magnetization
Broyden mixing:
rms(total) = 0.95899E-01 rms(broyden)= 0.94667E-01
rms(prec ) = 0.11429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.5455 1.6491 1.0258 1.0258 0.4297 0.4297 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77915.14225890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48698869
PAW double counting = 81845.94179420 -81449.37449915
entropy T*S EENTRO = 0.12785551
eigenvalues EBANDS = -5271.73721551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42008482 eV
energy without entropy = -844.54794034 energy(sigma->0) = -844.46270333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.6760556E-02 (-0.1666308E-02)
number of electron 560.0000105 magnetization
augmentation part 41.6486460 magnetization
Broyden mixing:
rms(total) = 0.63826E-01 rms(broyden)= 0.63591E-01
rms(prec ) = 0.75415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
2.5741 1.9903 1.0271 1.0271 0.8622 0.3240 0.3240 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77922.37910614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54013888
PAW double counting = 81764.47080345 -81367.87837205
entropy T*S EENTRO = 0.13193587
eigenvalues EBANDS = -5264.57597462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41332427 eV
energy without entropy = -844.54526014 energy(sigma->0) = -844.45730289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.6849110E-02 (-0.1407575E-02)
number of electron 560.0000103 magnetization
augmentation part 41.6512207 magnetization
Broyden mixing:
rms(total) = 0.34257E-01 rms(broyden)= 0.33940E-01
rms(prec ) = 0.43547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.6644 2.4556 1.0718 1.0718 0.8785 0.8785 0.3303 0.3303 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77937.30560197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63307916
PAW double counting = 81578.16436467 -81181.51018700
entropy T*S EENTRO = 0.13811916
eigenvalues EBANDS = -5249.80349951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40647516 eV
energy without entropy = -844.54459432 energy(sigma->0) = -844.45251488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.9409606E-03 (-0.1683959E-02)
number of electron 560.0000104 magnetization
augmentation part 41.6553435 magnetization
Broyden mixing:
rms(total) = 0.41410E-01 rms(broyden)= 0.41067E-01
rms(prec ) = 0.49179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
2.7169 2.5247 1.1420 1.1420 0.9672 0.7647 0.4150 0.3584 0.3584 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77951.76356628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70239806
PAW double counting = 81439.92925110 -81043.22381234
entropy T*S EENTRO = 0.14104882
eigenvalues EBANDS = -5235.46810389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40553420 eV
energy without entropy = -844.54658302 energy(sigma->0) = -844.45255047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.8059333E-03 (-0.7360286E-03)
number of electron 560.0000104 magnetization
augmentation part 41.6557451 magnetization
Broyden mixing:
rms(total) = 0.21790E-01 rms(broyden)= 0.21732E-01
rms(prec ) = 0.27279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
2.6115 2.6115 1.1288 1.1288 0.9816 0.9816 0.4864 0.4864 0.3357 0.3357
0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77957.88226145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72129394
PAW double counting = 81427.22681489 -81030.51482251
entropy T*S EENTRO = 0.14388460
eigenvalues EBANDS = -5229.37688808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40472826 eV
energy without entropy = -844.54861287 energy(sigma->0) = -844.45268980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.6296587E-03 (-0.1657030E-03)
number of electron 560.0000104 magnetization
augmentation part 41.6542448 magnetization
Broyden mixing:
rms(total) = 0.11759E-01 rms(broyden)= 0.11695E-01
rms(prec ) = 0.17635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.8601 2.5561 1.4802 1.0721 0.9909 0.9909 0.8687 0.5628 0.5628 0.3430
0.3430 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77961.57838477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73881952
PAW double counting = 81442.21422675 -81045.50499417
entropy T*S EENTRO = 0.14426353
eigenvalues EBANDS = -5225.69653912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40535792 eV
energy without entropy = -844.54962145 energy(sigma->0) = -844.45344577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.2224145E-02 (-0.1347244E-03)
number of electron 560.0000104 magnetization
augmentation part 41.6536413 magnetization
Broyden mixing:
rms(total) = 0.85384E-02 rms(broyden)= 0.85210E-02
rms(prec ) = 0.12963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
3.2166 2.5631 2.1832 1.0290 1.0290 1.0337 1.0337 0.6203 0.6203 0.4703
0.3445 0.3445 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77971.04339708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77895609
PAW double counting = 81471.63199533 -81074.91785013
entropy T*S EENTRO = 0.14538635
eigenvalues EBANDS = -5216.27992297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40758207 eV
energy without entropy = -844.55296842 energy(sigma->0) = -844.45604419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2941642E-02 (-0.1128661E-03)
number of electron 560.0000104 magnetization
augmentation part 41.6528194 magnetization
Broyden mixing:
rms(total) = 0.61521E-02 rms(broyden)= 0.61099E-02
rms(prec ) = 0.86238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
3.4966 2.5813 2.2692 1.0498 1.0498 1.0455 1.0455 0.7761 0.7761 0.5282
0.5282 0.3436 0.3436 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77979.10834282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80657921
PAW double counting = 81494.45569920 -81097.74117012
entropy T*S EENTRO = 0.14726191
eigenvalues EBANDS = -5208.24780143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41052371 eV
energy without entropy = -844.55778562 energy(sigma->0) = -844.45961101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2236300E-02 (-0.7108808E-04)
number of electron 560.0000104 magnetization
augmentation part 41.6521763 magnetization
Broyden mixing:
rms(total) = 0.50048E-02 rms(broyden)= 0.49966E-02
rms(prec ) = 0.69279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
4.1816 2.5858 2.1654 1.8051 1.0560 1.0560 0.9683 0.9683 0.6566 0.6566
0.5523 0.5147 0.3439 0.3439 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77982.81364027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81384154
PAW double counting = 81501.44567643 -81104.73341278
entropy T*S EENTRO = 0.14755489
eigenvalues EBANDS = -5204.55003014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41276001 eV
energy without entropy = -844.56031490 energy(sigma->0) = -844.46194497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2287864E-02 (-0.2722760E-04)
number of electron 560.0000104 magnetization
augmentation part 41.6523407 magnetization
Broyden mixing:
rms(total) = 0.31173E-02 rms(broyden)= 0.30864E-02
rms(prec ) = 0.40873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
5.0783 2.7089 2.4315 1.9439 1.0527 1.0527 0.9355 0.9355 0.9125 0.6384
0.6384 0.6332 0.3440 0.3440 0.3058 0.4888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77986.88069312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82019029
PAW double counting = 81502.59218882 -81105.88050995
entropy T*S EENTRO = 0.14805459
eigenvalues EBANDS = -5200.49152883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41504788 eV
energy without entropy = -844.56310246 energy(sigma->0) = -844.46439940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1123794E-02 (-0.1503183E-04)
number of electron 560.0000104 magnetization
augmentation part 41.6522949 magnetization
Broyden mixing:
rms(total) = 0.25491E-02 rms(broyden)= 0.25297E-02
rms(prec ) = 0.30500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
5.6280 2.7219 2.4635 1.7884 1.3263 1.0806 1.0806 0.9405 0.9405 0.8718
0.6053 0.6053 0.3058 0.3440 0.3440 0.4885 0.4885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77988.93211163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82194068
PAW double counting = 81507.18583517 -81110.47599096
entropy T*S EENTRO = 0.14814736
eigenvalues EBANDS = -5198.44124262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41617167 eV
energy without entropy = -844.56431903 energy(sigma->0) = -844.46555412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.4367574E-03 (-0.5454821E-05)
number of electron 560.0000104 magnetization
augmentation part 41.6523812 magnetization
Broyden mixing:
rms(total) = 0.14332E-02 rms(broyden)= 0.14292E-02
rms(prec ) = 0.17157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
5.8234 2.6396 2.4735 1.8393 1.8393 1.0524 1.0524 0.9856 0.9856 0.6946
0.6946 0.3058 0.3440 0.3440 0.5831 0.5831 0.5489 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77989.54525375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82209721
PAW double counting = 81508.39298682 -81111.68353419
entropy T*S EENTRO = 0.14797542
eigenvalues EBANDS = -5197.82813027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41660843 eV
energy without entropy = -844.56458385 energy(sigma->0) = -844.46593357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2894820E-03 (-0.1574091E-05)
number of electron 560.0000104 magnetization
augmentation part 41.6524477 magnetization
Broyden mixing:
rms(total) = 0.97602E-03 rms(broyden)= 0.97398E-03
rms(prec ) = 0.12140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
6.7633 3.1067 2.5418 2.0837 2.0837 1.1027 1.1027 1.0644 1.0644 0.9082
0.9082 0.7706 0.6027 0.6027 0.3058 0.3440 0.3440 0.4915 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77989.84129408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82198417
PAW double counting = 81507.92203448 -81111.21246842
entropy T*S EENTRO = 0.14786890
eigenvalues EBANDS = -5197.53227329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41689791 eV
energy without entropy = -844.56476681 energy(sigma->0) = -844.46618754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.2830955E-03 (-0.1912504E-05)
number of electron 560.0000104 magnetization
augmentation part 41.6524250 magnetization
Broyden mixing:
rms(total) = 0.74129E-03 rms(broyden)= 0.73987E-03
rms(prec ) = 0.87205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
7.3004 3.2723 2.5571 2.2531 2.2531 1.1891 1.0179 1.0179 1.0659 1.0659
0.8625 0.8625 0.7083 0.6099 0.6099 0.3058 0.3440 0.3440 0.4855 0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77990.10974733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82142920
PAW double counting = 81509.69894879 -81112.98993745
entropy T*S EENTRO = 0.14769412
eigenvalues EBANDS = -5197.26281867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41718100 eV
energy without entropy = -844.56487513 energy(sigma->0) = -844.46641238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5863234E-04 (-0.9248516E-06)
number of electron 560.0000104 magnetization
augmentation part 41.6523487 magnetization
Broyden mixing:
rms(total) = 0.54376E-03 rms(broyden)= 0.54143E-03
rms(prec ) = 0.60539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
7.4256 3.4219 2.5450 2.2273 2.2273 1.3129 1.0108 1.0108 1.0543 1.0543
0.8770 0.8770 0.8310 0.3058 0.3440 0.3440 0.6020 0.6020 0.6195 0.4917
0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77990.19178031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82220593
PAW double counting = 81509.21061186 -81112.50142418
entropy T*S EENTRO = 0.14769537
eigenvalues EBANDS = -5197.18179864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41723964 eV
energy without entropy = -844.56493501 energy(sigma->0) = -844.46647143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2026134E-04 (-0.1898424E-06)
number of electron 560.0000104 magnetization
augmentation part 41.6523471 magnetization
Broyden mixing:
rms(total) = 0.39800E-03 rms(broyden)= 0.39770E-03
rms(prec ) = 0.44024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
7.5510 3.4960 2.5813 2.1803 2.1803 1.5342 1.1569 1.1569 1.0815 1.0815
0.9363 0.9363 0.9887 0.7463 0.7463 0.6029 0.6029 0.3440 0.3440 0.3058
0.4897 0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77990.18536294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82215397
PAW double counting = 81508.68372871 -81111.97446101
entropy T*S EENTRO = 0.14766750
eigenvalues EBANDS = -5197.18823645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41725990 eV
energy without entropy = -844.56492740 energy(sigma->0) = -844.46648240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1844703E-04 (-0.1594663E-06)
number of electron 560.0000104 magnetization
augmentation part 41.6523435 magnetization
Broyden mixing:
rms(total) = 0.18024E-03 rms(broyden)= 0.17958E-03
rms(prec ) = 0.21065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
7.7020 3.6527 2.4763 2.3138 2.0742 2.0742 1.1698 1.1698 1.0765 1.0765
1.0876 0.9397 0.9397 0.8023 0.8023 0.3058 0.3440 0.3440 0.6013 0.6013
0.6354 0.4893 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77990.19455945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82219965
PAW double counting = 81508.32948904 -81111.62010384
entropy T*S EENTRO = 0.14766259
eigenvalues EBANDS = -5197.17921665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41727834 eV
energy without entropy = -844.56494093 energy(sigma->0) = -844.46649921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9568757E-05 (-0.5947819E-07)
number of electron 560.0000104 magnetization
augmentation part 41.6523435 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45988.56007934
-Hartree energ DENC = -77990.20257074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82224283
PAW double counting = 81508.00309440 -81111.29366354
entropy T*S EENTRO = 0.14764773
eigenvalues EBANDS = -5197.17128892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.41728791 eV
energy without entropy = -844.56493565 energy(sigma->0) = -844.46650382
--------------------------------------------------------------------------------------------------------
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 -90.1066 2 -90.1155 3 -90.1482 4 -89.9098 5 -89.9596
6 -90.1019 7 -90.3269 8 -90.0309 9 -90.0616 10 -89.9875
11 -89.9084 12 -90.2441 13 -90.0991 14 -90.1216 15 -90.2340
16 -90.0763 17 -91.0340 18 -89.9130 19 -90.1879 20 -90.0690
21 -90.3034 22 -90.0182 23 -89.9911 24 -90.5896 25 -89.9135
26 -90.3593 27 -90.0794 28 -91.0306 29 -90.6869 30 -90.5359
31 -91.2085 32 -75.4630 33 -76.1131 34 -75.9871 35 -76.0631
36 -76.4539 37 -75.9540 38 -75.9772 39 -75.6157 40 -75.9811
41 -76.0792 42 -76.0011 43 -75.7052 44 -75.9798 45 -76.2699
46 -75.9555 47 -76.6204 48 -75.4445 49 -75.9071 50 -75.9375
51 -75.9253 52 -76.4372 53 -76.0506 54 -75.9979 55 -76.1270
56 -75.9874 57 -76.1299 58 -75.9964 59 -76.1786 60 -75.9290
61 -75.8951 62 -76.4270 63 -75.4512 64 -76.2864 65 -75.9480
66 -76.7705 67 -76.4858 68 -76.2153 69 -75.9412 70 -76.4547
71 -76.0000 72 -76.2179 73 -75.9931 74 -76.3658 75 -76.0258
76 -76.6010 77 -76.0721 78 -76.1966 79 -75.4477 80 -75.8836
81 -75.9230 82 -76.3522 83 -76.4884 84 -76.0070 85 -75.9753
86 -76.7871 87 -76.0085 88 -76.3427 89 -76.0050 90 -76.2811
91 -75.9470 92 -75.9902 93 -75.9637 94 -76.0702 95 -76.1177
96 -76.2928 97 -76.1963 98 -76.2387 99 -75.7991 100 -76.0048
101 -76.0699 102 -38.9411 103 -40.6811 104 -38.9531 105 -40.6567
106 -38.9233 107 -40.7077 108 -38.9397 109 -40.7111 110 -40.2446
111 -40.2654 112 -40.4344 113 -40.1095 114 -39.9102 115 -40.2156
116 -40.7214 117 -39.5231
E-fermi : -2.2959 XC(G=0): -6.1433 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2505 2.00000
2 -21.6914 2.00000
3 -21.6403 2.00000
4 -21.5252 2.00000
5 -21.4989 2.00000
6 -21.4166 2.00000
7 -21.3740 2.00000
8 -21.3356 2.00000
9 -21.2996 2.00000
10 -21.2752 2.00000
11 -21.2555 2.00000
12 -21.2495 2.00000
13 -21.2211 2.00000
14 -21.0933 2.00000
15 -21.0882 2.00000
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27 -20.4779 2.00000
28 -20.4215 2.00000
29 -20.3981 2.00000
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35 -20.2003 2.00000
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52 -19.7064 2.00000
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55 -19.6624 2.00000
56 -19.6573 2.00000
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60 -19.6234 2.00000
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63 -19.5942 2.00000
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83 -9.9548 2.00000
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99 -8.7156 2.00000
100 -8.6498 2.00000
101 -8.5686 2.00000
102 -8.5213 2.00000
103 -8.4904 2.00000
104 -8.3569 2.00000
105 -8.3339 2.00000
106 -8.2848 2.00000
107 -8.2116 2.00000
108 -8.0980 2.00000
109 -8.0214 2.00000
110 -8.0040 2.00000
111 -8.0025 2.00000
112 -7.9756 2.00000
113 -7.9428 2.00000
114 -7.9031 2.00000
115 -7.8679 2.00000
116 -7.8330 2.00000
117 -7.8182 2.00000
118 -7.8008 2.00000
119 -7.7739 2.00000
120 -7.7309 2.00000
121 -7.7138 2.00000
122 -7.6862 2.00000
123 -7.6501 2.00000
124 -7.6244 2.00000
125 -7.6025 2.00000
126 -7.5425 2.00000
127 -7.5325 2.00000
128 -7.5042 2.00000
129 -7.4758 2.00000
130 -7.4589 2.00000
131 -7.4017 2.00000
132 -7.3634 2.00000
133 -7.3338 2.00000
134 -7.3228 2.00000
135 -7.2541 2.00000
136 -7.2123 2.00000
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138 -7.0354 2.00000
139 -6.9287 2.00000
140 -6.8883 2.00000
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142 -6.4215 2.00000
143 -6.0633 2.00000
144 -5.8356 2.00000
145 -5.7244 2.00000
146 -5.6650 2.00000
147 -5.6464 2.00000
148 -5.5681 2.00000
149 -5.5263 2.00000
150 -5.4848 2.00000
151 -5.4414 2.00000
152 -5.4179 2.00000
153 -5.3826 2.00000
154 -5.3401 2.00000
155 -5.3263 2.00000
156 -5.3089 2.00000
157 -5.2915 2.00000
158 -5.2763 2.00000
159 -5.2650 2.00000
160 -5.2343 2.00000
161 -5.2101 2.00000
162 -5.1774 2.00000
163 -5.1497 2.00000
164 -5.1164 2.00000
165 -5.1092 2.00000
166 -5.0825 2.00000
167 -5.0288 2.00000
168 -4.9633 2.00000
169 -4.9546 2.00000
170 -4.9195 2.00000
171 -4.8947 2.00000
172 -4.8790 2.00000
173 -4.8561 2.00000
174 -4.8350 2.00000
175 -4.8184 2.00000
176 -4.8047 2.00000
177 -4.7550 2.00000
178 -4.7400 2.00000
179 -4.7147 2.00000
180 -4.6788 2.00000
181 -4.6681 2.00000
182 -4.6545 2.00000
183 -4.6461 2.00000
184 -4.5894 2.00000
185 -4.5673 2.00000
186 -4.5523 2.00000
187 -4.5462 2.00000
188 -4.5334 2.00000
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190 -4.5115 2.00000
191 -4.4629 2.00000
192 -4.4391 2.00000
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194 -4.3968 2.00000
195 -4.3812 2.00000
196 -4.3421 2.00000
197 -4.3335 2.00000
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199 -4.2981 2.00000
200 -4.2516 2.00000
201 -4.2276 2.00000
202 -4.2170 2.00000
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204 -4.1590 2.00000
205 -4.1433 2.00000
206 -4.1163 2.00000
207 -4.1041 2.00000
208 -4.0927 2.00000
209 -4.0773 2.00000
210 -4.0497 2.00000
211 -4.0243 2.00000
212 -4.0113 2.00000
213 -3.9989 2.00000
214 -3.9480 2.00000
215 -3.9089 2.00000
216 -3.8797 2.00000
217 -3.8667 2.00000
218 -3.8328 2.00000
219 -3.7997 2.00000
220 -3.7785 2.00000
221 -3.7710 2.00000
222 -3.7494 2.00000
223 -3.7371 2.00000
224 -3.6878 2.00000
225 -3.6659 2.00000
226 -3.6575 2.00000
227 -3.6185 2.00000
228 -3.6119 2.00000
229 -3.5877 2.00000
230 -3.5830 2.00000
231 -3.5644 2.00000
232 -3.5517 2.00000
233 -3.5461 2.00000
234 -3.5218 2.00000
235 -3.4663 2.00000
236 -3.4462 2.00000
237 -3.4146 2.00000
238 -3.4015 2.00000
239 -3.3944 2.00000
240 -3.3612 2.00000
241 -3.3566 2.00000
242 -3.3400 2.00000
243 -3.2967 2.00000
244 -3.2794 2.00000
245 -3.2580 2.00000
246 -3.2337 2.00000
247 -3.1881 2.00000
248 -3.1800 2.00000
249 -3.1577 2.00000
250 -3.1380 2.00000
251 -3.1246 2.00000
252 -3.1097 2.00000
253 -3.1082 2.00000
254 -3.0706 2.00000
255 -3.0274 2.00000
256 -2.9887 2.00001
257 -2.9829 2.00001
258 -2.9702 2.00002
259 -2.9547 2.00003
260 -2.9463 2.00004
261 -2.9333 2.00006
262 -2.9250 2.00008
263 -2.8801 2.00029
264 -2.8779 2.00031
265 -2.8497 2.00064
266 -2.8418 2.00078
267 -2.7841 2.00300
268 -2.7345 2.00816
269 -2.6938 2.01652
270 -2.6607 2.02705
271 -2.6349 2.03754
272 -2.5657 2.06690
273 -2.5374 2.07082
274 -2.5277 2.06947
275 -2.5127 2.06361
276 -2.4919 2.04587
277 -2.4492 1.96193
278 -2.4348 1.91617
279 -2.3970 1.74651
280 -2.3853 1.67927
281 2.4222 -0.00000
282 3.1133 0.00000
283 3.2442 0.00000
284 3.7803 0.00000
285 4.2845 0.00000
286 4.3998 0.00000
287 4.4207 0.00000
288 4.4404 0.00000
289 4.6051 0.00000
290 4.6525 0.00000
291 4.8125 0.00000
292 4.9749 0.00000
293 5.1213 0.00000
294 5.2035 0.00000
295 5.2528 0.00000
296 5.3324 0.00000
297 5.3703 0.00000
298 5.4210 0.00000
299 5.4548 0.00000
300 5.4713 0.00000
301 5.5198 0.00000
302 5.5937 0.00000
303 5.6910 0.00000
304 5.7676 0.00000
305 5.8129 0.00000
306 5.8267 0.00000
307 5.9589 0.00000
308 6.0085 0.00000
309 6.0676 0.00000
310 6.1025 0.00000
311 6.1985 0.00000
312 6.2425 0.00000
313 6.2554 0.00000
314 6.2908 0.00000
315 6.3589 0.00000
316 6.3911 0.00000
317 6.4491 0.00000
318 6.4593 0.00000
319 6.4797 0.00000
320 6.5229 0.00000
321 6.5892 0.00000
322 6.6064 0.00000
323 6.6316 0.00000
324 6.6412 0.00000
325 6.6804 0.00000
326 6.7054 0.00000
327 6.7455 0.00000
328 6.7989 0.00000
329 6.8166 0.00000
330 6.8435 0.00000
331 6.8863 0.00000
332 6.9088 0.00000
333 6.9247 0.00000
334 6.9718 0.00000
335 6.9973 0.00000
336 7.0218 0.00000
337 7.0418 0.00000
338 7.0675 0.00000
339 7.1227 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2335 2.00000
2 -21.7368 2.00000
3 -21.5930 2.00000
4 -21.5309 2.00000
5 -21.4526 2.00000
6 -21.4394 2.00000
7 -21.4314 2.00000
8 -21.3543 2.00000
9 -21.2674 2.00000
10 -21.2453 2.00000
11 -21.2203 2.00000
12 -21.2155 2.00000
13 -21.1743 2.00000
14 -21.1566 2.00000
15 -21.1301 2.00000
16 -21.1184 2.00000
17 -21.0266 2.00000
18 -20.9884 2.00000
19 -20.8362 2.00000
20 -20.7661 2.00000
21 -20.7603 2.00000
22 -20.7270 2.00000
23 -20.6660 2.00000
24 -20.5835 2.00000
25 -20.5340 2.00000
26 -20.4941 2.00000
27 -20.4848 2.00000
28 -20.4477 2.00000
29 -20.4287 2.00000
30 -20.3934 2.00000
31 -20.3575 2.00000
32 -20.2811 2.00000
33 -20.2537 2.00000
34 -20.1841 2.00000
35 -20.1653 2.00000
36 -20.1577 2.00000
37 -20.1426 2.00000
38 -20.0645 2.00000
39 -20.0424 2.00000
40 -20.0322 2.00000
41 -19.9748 2.00000
42 -19.9344 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57513.58816 57478.96360-69004.18022 -48.57790 345.30946 -87.71337
Hartree 67578.52399 67271.33423-56859.78820 9.44705 383.60048 -57.98012
E(xc) -2609.59752 -2608.06493 -2608.95396 0.69717 -0.15416 -0.14005
Local ************************117972.39729 55.29611 -749.88936 121.13605
n-local -802.78726 -796.86042 -783.96856 -10.95698 -4.05012 -0.54280
augment 335.97116 331.97006 329.44527 0.42549 1.68556 1.63165
Kinetic 10534.26319 10469.80412 10427.52145 4.81796 24.12348 22.99736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.3106473 -31.0763496 -43.9297317 11.1488813 0.6253559 -0.6112745
in kB -18.2297821 -22.3824809 -31.6400218 8.0298885 0.4504074 -0.4402653
external PRESSURE = -24.0840949 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
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length of vectors
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-.176E+02 0.110E+03 -.348E+03 0.734E+01 -.124E+03 0.329E+03 0.103E+02 0.148E+02 0.189E+02 -.492E-03 0.249E-03 -.880E-03
-.576E+02 0.823E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.889E-04 -.464E-03 0.616E-03
-.781E+02 -.456E+02 0.117E+03 0.962E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.524E-03 -.229E-03 0.729E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.710E+01 0.124E+02 -.158E+02 -.377E-03 -.316E-03 0.213E-02
-.711E+02 -.104E+03 -.494E+03 0.807E+02 0.128E+03 0.488E+03 -.951E+01 -.239E+02 0.602E+01 0.213E-03 -.452E-03 -.108E-02
-.810E-03 0.700E+02 0.696E+03 0.419E+00 -.869E+02 -.700E+03 -.329E+00 0.168E+02 0.343E+01 0.108E-03 -.584E-03 0.184E-02
0.735E+01 0.616E+02 -.127E+03 -.116E+02 -.775E+02 0.113E+03 0.539E+01 0.156E+02 0.123E+02 0.510E-03 0.532E-04 0.711E-05
0.549E+01 -.823E+02 0.643E+03 -.831E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.510E+01 -.350E-03 -.404E-03 0.223E-02
-.728E+01 -.145E+03 -.321E+03 0.359E-02 0.166E+03 0.335E+03 0.736E+01 -.212E+02 -.138E+02 -.541E-03 -.348E-03 -.484E-03
-.310E+02 0.589E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.715E-03 -.370E-04 0.149E-02
0.175E+02 0.205E+03 -.902E+03 -.244E+02 -.230E+03 0.917E+03 0.666E+01 0.245E+02 -.145E+02 -.436E-03 0.474E-03 -.152E-02
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.337E+01 -.163E+02 0.897E+01 -.178E-04 0.540E-04 0.149E-02
0.722E+02 0.116E+03 -.997E+03 -.847E+02 -.118E+03 0.103E+04 0.127E+02 0.235E+01 -.294E+02 -.296E-03 0.386E-03 -.187E-02
0.707E+02 -.470E+02 0.905E+03 -.929E+02 0.411E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.138E-03 -.202E-03 0.122E-02
0.460E+02 -.583E+02 -.111E+03 -.571E+02 0.705E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 -.379E-03 -.214E-03 0.580E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.500E-03 0.166E-03 0.208E-02
-.160E+02 0.715E+01 -.494E+03 0.179E+02 -.224E+02 0.483E+03 -.194E+01 0.152E+02 0.106E+02 -.343E-03 -.989E-04 -.102E-02
-.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.442E+01 0.289E+02 -.167E+02 0.711E-04 0.558E-03 0.870E-03
-.601E+02 -.361E+02 0.812E+02 0.752E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.493E-03 0.451E-03 0.518E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.287E-03 0.344E-03 0.206E-02
-.108E+03 0.581E+02 -.648E+03 0.126E+03 -.661E+02 0.656E+03 -.185E+02 0.804E+01 -.760E+01 -.118E-03 0.427E-03 -.110E-02
0.450E+01 0.490E+02 0.702E+03 -.457E+01 -.641E+02 -.706E+03 0.157E+00 0.151E+02 0.362E+01 0.217E-03 0.399E-03 0.160E-02
0.448E+02 0.637E+02 -.178E+03 -.584E+02 -.776E+02 0.163E+03 0.129E+02 0.142E+02 0.174E+02 -.307E-03 0.222E-03 -.507E-04
0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.283E-03 0.338E-03 0.204E-02
0.262E+02 0.171E+02 -.389E+03 -.363E+02 -.107E+02 0.401E+03 0.102E+02 -.633E+01 -.123E+02 -.556E-03 0.308E-03 -.665E-03
-.360E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.972E+01 0.740E+01 -.145E+02 -.681E-03 -.108E-03 0.149E-02
0.423E+02 -.912E+02 -.631E+03 -.556E+02 0.872E+02 0.609E+03 0.134E+02 0.433E+01 0.226E+02 -.244E-03 -.389E-03 -.145E-02
-.231E+02 -.526E+02 0.302E+03 0.288E+02 0.657E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 -.906E-04 0.280E-03 0.148E-02
0.799E+02 -.135E+03 -.802E+03 -.806E+02 0.142E+03 0.811E+03 0.125E+01 -.796E+01 -.115E+02 -.222E-03 -.380E-03 -.120E-02
0.276E+02 0.972E+02 -.928E+03 -.246E+02 -.101E+03 0.944E+03 -.339E+01 0.374E+01 -.154E+02 -.566E-03 -.354E-03 -.116E-02
0.538E+01 -.211E+01 -.494E+03 -.267E+02 0.258E+02 0.488E+03 0.213E+02 -.238E+02 0.701E+01 -.903E-03 -.266E-03 -.143E-02
-.814E+02 -.162E+03 -.945E+03 0.109E+03 0.155E+03 0.972E+03 -.275E+02 0.666E+01 -.267E+02 -.156E-03 -.161E-03 -.115E-02
-.960E+02 0.978E+01 -.924E+03 0.118E+03 0.214E+02 0.935E+03 -.219E+02 -.312E+02 -.103E+02 0.410E-03 -.314E-03 -.102E-02
0.902E+02 -.149E+03 -.696E+03 -.102E+03 0.171E+03 0.668E+03 0.123E+02 -.223E+02 0.278E+02 0.242E-03 -.350E-03 -.114E-02
-.734E+02 0.482E+02 -.912E+03 0.559E+02 -.703E+02 0.932E+03 0.168E+02 0.227E+02 -.194E+02 0.710E-04 -.432E-03 -.559E-03
0.114E+03 -.122E+03 -.840E+03 -.130E+03 0.126E+03 0.838E+03 0.173E+02 -.529E+01 0.308E+01 -.435E-03 -.356E-03 -.505E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.536E+00 0.333E-04 0.100E-04 0.291E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.223E-04 -.137E-03 -.908E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.142E-03 0.269E-03 0.121E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.374E-05 0.130E-03 -.748E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.146E-04 0.109E-03 0.126E-03
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.658E-04 -.118E-03 -.607E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.214E-04 0.136E-03 0.224E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.757E-04 0.116E-03 -.346E-04
-.313E+02 0.389E+02 -.279E+02 0.368E+02 -.420E+02 0.234E+02 -.557E+01 0.311E+01 0.450E+01 -.249E-03 0.595E-04 -.122E-03
0.456E+02 0.544E+02 -.954E+02 -.514E+02 -.591E+02 0.919E+02 0.579E+01 0.467E+01 0.341E+01 0.162E-03 0.155E-03 -.180E-03
0.474E+02 -.752E+02 -.145E+03 -.523E+02 0.816E+02 0.145E+03 0.498E+01 -.652E+01 0.545E+00 -.812E-04 0.691E-04 -.189E-03
-.247E+02 0.749E+02 -.162E+03 0.271E+02 -.827E+02 0.162E+03 -.237E+01 0.776E+01 -.420E+00 0.724E-04 0.979E-05 -.207E-03
0.305E+02 -.413E+01 -.197E+03 -.349E+02 0.163E+01 0.204E+03 0.434E+01 0.251E+01 -.654E+01 0.539E-04 -.657E-04 -.180E-03
-.877E+02 -.267E+02 -.154E+03 0.949E+02 0.296E+02 0.154E+03 -.760E+01 -.271E+01 -.891E+00 0.246E-03 -.436E-05 -.928E-04
-.346E+02 0.383E+01 -.183E+03 0.399E+02 -.553E+01 0.190E+03 -.509E+01 0.206E+01 -.682E+01 0.884E-05 -.954E-04 0.259E-04
0.508E+02 -.533E+02 -.116E+03 -.536E+02 0.550E+02 0.111E+03 0.240E+01 -.150E+01 0.399E+01 -.123E-03 -.256E-04 -.342E-03
-----------------------------------------------------------------------------------------------
-.104E+03 -.752E+02 0.538E+02 0.611E-12 -.270E-12 0.114E-12 0.104E+03 0.752E+02 -.539E+02 -.120E-02 -.123E-02 0.382E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.027229 0.038444 0.010458
3.61639 1.20186 7.19583 -0.060296 -0.047569 0.015502
2.94825 0.85838 14.26165 0.101787 -0.083923 0.124684
0.95336 3.86737 3.50655 -0.024075 -0.003829 0.083828
0.88511 3.71588 10.83686 -0.122100 0.396606 -0.634559
3.39957 3.60760 5.35624 0.011967 0.009020 0.067888
3.34574 3.39130 12.58011 0.225271 0.309180 0.178443
1.23036 6.14443 8.94875 -0.051101 -0.153683 0.113551
3.67381 6.07690 7.18436 0.009738 0.014003 0.115609
3.18840 5.79079 14.47716 0.289153 -0.138628 0.194609
1.08088 8.72505 3.43409 0.015149 -0.016929 0.077901
0.83505 8.52989 10.86021 0.284908 -0.115258 -0.060947
3.47900 8.48857 5.35309 0.000263 -0.047774 0.100466
3.34497 8.17893 12.62877 -0.005067 -0.127460 -0.120922
6.06295 1.68164 9.06016 0.059292 -0.080732 -0.231913
8.44711 0.95776 7.22042 0.080587 -0.001076 -0.017680
7.93057 1.18614 14.44877 -0.148652 -0.012363 -0.004489
5.78885 3.58967 3.47989 0.010859 0.001559 0.058921
5.82152 4.13223 10.79981 -0.283129 0.876396 -0.300078
8.22723 3.38064 5.37634 0.029854 0.008395 0.094925
8.14168 3.44020 12.55629 0.020838 0.047926 -0.043359
6.13485 6.60862 9.02305 -0.046820 -0.075640 0.107403
8.50944 5.88563 7.14719 0.016755 0.036496 0.091250
7.94683 6.38881 15.26009 -0.321832 0.030685 -0.016742
5.86005 8.46696 3.45793 0.006067 0.009615 0.075205
5.72428 9.00627 10.85230 0.353266 -0.655557 0.499373
8.32562 8.27961 5.30484 0.008213 -0.017257 0.114635
8.17364 8.34306 12.76154 -0.007330 -0.050930 -0.028528
9.40225 3.77271 15.24520 0.051441 0.062116 -0.034604
5.28816 2.11584 15.24353 -0.074102 0.457778 0.119006
5.57060 5.02670 16.59531 0.040409 -0.301611 -0.848477
0.67119 0.16173 2.42132 -0.008600 -0.013748 -0.030342
0.76780 0.29346 10.27278 -0.112534 0.008921 -0.059620
2.91128 2.35946 6.28834 -0.001085 0.037960 -0.019636
2.94922 1.82381 12.93812 -0.060674 0.038609 -0.041002
1.47831 2.63152 2.52086 0.011239 0.008707 -0.038707
1.49556 2.70844 9.72226 -0.028882 -0.097834 -0.020794
4.04844 4.78404 6.27610 0.012573 -0.109283 -0.063551
3.48161 4.28400 13.95628 0.050160 -0.129927 -0.053168
4.50654 3.02370 4.31286 0.060414 -0.022557 -0.046740
4.34341 3.66693 11.26079 -0.593461 -0.689709 1.366704
2.14386 4.25717 4.55451 -0.075274 0.020847 -0.051703
1.90817 3.96414 12.03779 0.006192 -0.053445 0.060696
2.57870 0.69806 8.34730 0.035139 0.000341 -0.025501
1.47087 0.70012 14.93233 -0.008573 0.021718 -0.039733
0.11021 1.42344 7.87481 -0.025762 0.026805 -0.028790
8.73438 2.24827 15.42070 -0.011683 -0.003006 0.045897
0.46855 5.08377 2.57039 0.010006 -0.005704 -0.017576
0.66453 5.14960 10.10374 -0.257135 0.126272 -0.372116
2.97805 7.24526 6.28421 -0.023138 0.084595 -0.068766
3.67376 6.69800 13.19241 0.130801 0.106050 0.211168
1.58928 7.44464 2.49881 0.005994 -0.009234 -0.028517
1.37728 7.59736 9.65529 -0.031416 0.102878 0.057960
4.08337 9.68223 6.28579 0.017232 -0.061622 -0.041056
3.65287 9.19697 13.85689 -0.029384 0.094019 0.023969
4.61780 7.90053 4.34818 0.056554 0.009294 -0.041168
4.25961 8.49336 11.33067 0.206941 0.059887 -0.166859
2.24916 9.12422 4.50229 -0.068732 0.025041 -0.050960
1.79648 8.42978 12.17408 0.054323 -0.035441 0.027477
2.67365 5.63953 8.39714 0.033460 0.019643 -0.057787
0.25361 6.27231 7.66067 0.004419 0.047154 -0.061282
9.01853 5.25462 15.90865 -0.282772 0.034975 -0.032110
5.41072 9.63904 2.44869 0.023590 -0.015908 -0.024098
5.58200 0.79556 10.34351 0.070771 -0.047749 0.253642
7.93904 1.91280 6.00913 -0.026713 0.063745 -0.027862
7.63752 1.95158 13.02473 0.026883 0.010455 0.032860
6.31234 2.32119 2.53686 -0.011501 -0.002242 -0.029063
6.39338 3.17739 9.61049 0.072010 -0.049848 0.202477
8.53974 4.34863 6.64330 -0.015544 -0.107990 -0.088688
8.96588 4.17745 13.72556 0.011801 0.011489 0.067938
9.47558 3.22251 4.35528 0.089134 -0.016530 -0.076567
9.19630 3.19497 11.41241 1.135604 -0.306596 -1.750180
6.95325 3.96298 4.55802 -0.065963 0.019657 -0.049102
6.85371 4.24978 12.05201 0.076772 -0.013558 0.064161
7.36775 0.96360 8.43014 -0.101105 0.028914 0.072938
6.50777 0.94577 15.25161 -0.236834 0.395744 0.093638
4.92637 1.82554 7.91693 0.048284 0.018575 0.060465
3.82812 1.44289 15.51832 0.236797 0.091850 -0.018746
5.37401 4.77851 2.47698 0.012123 0.008021 -0.044150
5.70209 5.65574 10.26315 -0.193513 0.039294 -0.320493
8.02405 6.79255 5.89061 -0.020816 0.079038 -0.068703
8.12612 7.00038 13.71677 -0.002861 -0.124899 0.232492
6.35244 7.18407 2.51896 0.015176 0.006329 -0.026867
6.29235 8.10836 9.62738 -0.017422 0.124710 -0.044549
8.64195 9.21814 6.59683 0.001574 -0.069243 -0.058732
8.63647 9.53285 13.90540 0.019473 0.047176 0.031429
9.57290 8.14634 4.28435 0.095084 -0.006328 -0.072948
9.10077 8.08767 11.38626 -0.742909 0.347866 1.701427
7.05564 8.87635 4.48975 -0.083149 0.048278 -0.073376
6.73079 8.83967 12.16283 0.052269 0.008454 0.062706
7.53745 6.07474 8.42896 -0.006045 -0.013508 -0.021922
6.48129 5.63712 15.31226 0.038512 0.308424 0.680125
5.04257 6.65376 7.83014 -0.024929 0.018046 -0.076930
4.01094 5.90590 15.95785 0.574973 -1.022099 -1.621937
5.45184 3.37529 16.26204 -0.461408 0.416470 -0.056950
5.28025 2.62729 13.66449 -0.064097 -0.112869 0.129271
8.08565 7.59744 16.37413 -0.088782 -0.131771 -0.101605
1.18234 3.56539 15.76802 -0.028759 -0.024398 -0.006590
1.64348 6.29248 14.67765 0.274351 0.037997 0.275112
6.63174 4.77243 17.91167 -0.803467 0.642106 -0.097320
4.28141 6.15684 18.10922 1.217053 -1.295912 1.343789
0.97890 1.10553 2.51757 0.000073 -0.002294 0.004504
1.91994 2.91559 1.70414 0.007359 -0.012321 0.016497
0.90863 5.97807 2.57133 -0.000206 -0.005626 0.008940
2.02044 7.69333 1.66475 0.001392 -0.011394 0.030609
5.74587 0.83143 2.53578 0.001287 -0.012872 -0.013345
6.68857 2.58671 1.68167 0.000855 -0.006653 0.021866
5.74850 5.70069 2.54215 0.005919 -0.004971 0.006434
6.74205 7.43679 1.66582 0.007487 -0.014443 0.027460
5.99288 2.22259 13.12068 -0.030236 -0.039471 0.011953
0.79403 0.14378 14.50214 -0.095893 -0.053947 -0.028623
7.48401 8.35795 16.28083 0.071211 -0.065494 -0.012231
1.44694 2.62240 15.80483 0.007684 0.017935 -0.011198
1.15131 5.98021 15.45809 -0.007151 0.011374 0.080146
7.54183 5.12049 17.99174 -0.425094 0.202456 -0.398197
4.83841 5.94678 18.85423 0.259002 0.356559 0.549331
3.88974 6.35992 17.18474 -0.420536 0.219767 -1.078984
-----------------------------------------------------------------------------------
total drift: 0.021252 0.048770 0.034035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.4172879137 eV
energy without entropy= -844.5649356465 energy(sigma->0) = -844.46650382
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.987 0.503 2.122
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.986
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.951 0.470 2.043
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.625 0.990 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.923 0.447 1.985
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.600 0.897 0.437 1.935
29 0.623 0.955 0.472 2.050
30 0.621 0.951 0.472 2.044
31 0.589 0.799 0.353 1.741
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.234 2.998 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.240 2.970 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.984 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.945 0.006 4.192
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.242 2.943 0.007 4.191
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.967 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.243 2.949 0.006 4.198
93 1.230 3.008 0.005 4.243
94 1.244 2.916 0.005 4.165
95 1.229 2.971 0.004 4.204
96 1.246 2.977 0.010 4.233
97 1.244 2.949 0.011 4.203
98 1.246 2.956 0.011 4.213
99 1.245 2.959 0.011 4.214
100 1.241 2.932 0.009 4.182
101 1.225 2.993 0.008 4.226
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.149 0.007 0.000 0.156
117 0.121 0.007 0.000 0.129
--------------------------------------------------
tot 108.04 238.96 15.91 362.90
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1068.942
User time (sec): 857.080
System time (sec): 211.862
Elapsed time (sec): 1069.726
Maximum memory used (kb): 947572.
Average memory used (kb): N/A
Minor page faults: 359406
Major page faults: 0
Voluntary context switches: 25273