iterations/neb0_image05_iter42_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 09:41:00
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 78 1.63 35 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 1.59 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 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
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 0.332 0.590 0.617- 39 1.61 99 1.64 51 1.64 94 1.65
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 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.63 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 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 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.66 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 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.221 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.568 0.515 0.707- 95 1.65 100 1.67 92 1.69 94 1.75 101 2.09
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 0.302 0.187 0.553- 3 1.64 7 1.65
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 0.358 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 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 0.381 0.689 0.564- 14 1.62 10 1.64
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 0.945 0.591- 3 1.62 14 1.63
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 0.185 0.863 0.520- 14 1.63 12 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 0.922 0.538 0.679- 29 1.66 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 0.201 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 0.921 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 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.105 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.63
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 0.586- 28 1.65 24 1.66
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 0.884 0.979 0.594- 17 1.66 28 1.72
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 0.666 0.584 0.655- 24 1.62 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.593 0.677- 10 1.65 31 1.75
95 0.549 0.350 0.693- 30 1.61 31 1.65
96 0.541 0.271 0.583- 110 0.98 30 1.65
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 0.177 0.647 0.630- 114 0.98 10 1.64
100 0.667 0.507 0.765- 115 0.96 31 1.67
101 0.443 0.594 0.771- 116 1.02 117 1.05 31 2.09
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 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.98
115 0.762 0.530 0.762- 100 0.96
116 0.500 0.630 0.805- 101 1.02
117 0.410 0.651 0.736- 101 1.05
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
0.303029710 0.088247260 0.608983530
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343212980 0.346642450 0.536397730
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332047060 0.590147080 0.617475660
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343864450 0.839320820 0.539232670
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811888980 0.123099480 0.617182700
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835747020 0.353394880 0.536081880
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815485040 0.656902810 0.651612850
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838749220 0.856154710 0.544997310
0.964353350 0.387009250 0.650866400
0.539550750 0.221406070 0.650218350
0.567744010 0.515300260 0.706783380
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302060590 0.187206180 0.552554680
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357560230 0.435682090 0.594875930
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196061910 0.406854890 0.513577880
0.264636230 0.071637870 0.356300840
0.151197370 0.071639120 0.636880950
0.011309780 0.146078830 0.336132900
0.895914000 0.231396740 0.658482670
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381430460 0.689129600 0.564452710
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374537910 0.944722540 0.591480460
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185066770 0.863033910 0.519506900
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922004690 0.537638280 0.679146040
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783840780 0.200681630 0.556140280
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920737730 0.429232480 0.585891290
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703776570 0.436355370 0.514358630
0.756106810 0.098888730 0.359836870
0.666505390 0.105007980 0.652157810
0.505562790 0.187344010 0.337930610
0.392731110 0.148113270 0.662328160
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834442890 0.718188920 0.585767850
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.884239820 0.979259380 0.594135120
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691118740 0.906920690 0.519194940
0.773522520 0.623413830 0.359786520
0.666118850 0.584490510 0.655003290
0.517488120 0.682834440 0.334225970
0.422996760 0.593313040 0.676629450
0.549166920 0.349822860 0.693201250
0.540915490 0.270511190 0.582639370
0.830372000 0.780059130 0.699393490
0.120896820 0.366259330 0.672998520
0.177172460 0.647303430 0.630093040
0.666775500 0.506657360 0.764967090
0.443031710 0.593797650 0.771470460
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
0.614298910 0.226848040 0.560304000
0.080901040 0.014788770 0.619010030
0.768812090 0.858059710 0.694910320
0.148407250 0.269630670 0.674406400
0.119455970 0.613282320 0.661106250
0.762430110 0.530179310 0.762165070
0.500154350 0.629981100 0.804553690
0.410297240 0.650688600 0.735930960
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
0.30302971 0.08824726 0.60898353
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34321298 0.34664245 0.53639773
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33204706 0.59014708 0.61747566
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34386445 0.83932082 0.53923267
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81188898 0.12309948 0.61718270
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83574702 0.35339488 0.53608188
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81548504 0.65690281 0.65161285
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83874922 0.85615471 0.54499731
0.96435335 0.38700925 0.65086640
0.53955075 0.22140607 0.65021835
0.56774401 0.51530026 0.70678338
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30206059 0.18720618 0.55255468
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35756023 0.43568209 0.59487593
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19606191 0.40685489 0.51357788
0.26463623 0.07163787 0.35630084
0.15119737 0.07163912 0.63688095
0.01130978 0.14607883 0.33613290
0.89591400 0.23139674 0.65848267
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38143046 0.68912960 0.56445271
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37453791 0.94472254 0.59148046
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18506677 0.86303391 0.51950690
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92200469 0.53763828 0.67914604
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78384078 0.20068163 0.55614028
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92073773 0.42923248 0.58589129
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70377657 0.43635537 0.51435863
0.75610681 0.09888873 0.35983687
0.66650539 0.10500798 0.65215781
0.50556279 0.18734401 0.33793061
0.39273111 0.14811327 0.66232816
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83444289 0.71818892 0.58576785
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88423982 0.97925938 0.59413512
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69111874 0.90692069 0.51919494
0.77352252 0.62341383 0.35978652
0.66611885 0.58449051 0.65500329
0.51748812 0.68283444 0.33422597
0.42299676 0.59331304 0.67662945
0.54916692 0.34982286 0.69320125
0.54091549 0.27051119 0.58263937
0.83037200 0.78005913 0.69939349
0.12089682 0.36625933 0.67299852
0.17717246 0.64730343 0.63009304
0.66677550 0.50665736 0.76496709
0.44303171 0.59379765 0.77147046
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
0.61429891 0.22684804 0.56030400
0.08090104 0.01478877 0.61901003
0.76881209 0.85805971 0.69491032
0.14840725 0.26963067 0.67440640
0.11945597 0.61328232 0.66110625
0.76243011 0.53017931 0.76216507
0.50015435 0.62998110 0.80455369
0.41029724 0.65068860 0.73593096
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95281846 0.85990954 14.26707127
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34437711 3.37779496 12.56655437
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23557281 5.75058199 14.46602217
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35072524 8.17861065 12.63297044
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91130603 1.19952072 14.45915880
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14378640 3.44359280 12.55915474
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94634718 6.40107119 15.26577733
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17304080 8.34264546 12.76802258
9.39696764 3.77114197 15.24828974
5.25755516 2.15745160 15.23310743
5.53227931 5.02125063 16.55829486
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94337505 1.82419692 12.94507423
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48418130 4.24542570 13.93656293
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91048999 3.96452424 12.03193823
2.57870011 0.69806233 8.34730206
1.47331556 0.69807451 14.92064309
0.11020612 1.42343886 7.87481402
8.73007271 2.25480388 15.42672128
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71678046 6.71509934 13.22381747
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64961725 9.20567874 13.85701494
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80334983 8.40967859 12.17084141
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98430874 5.23891944 15.91081610
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63799539 1.95550602 13.02907651
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97196308 4.18257864 13.72607366
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85782411 4.25198636 12.05022939
7.36774671 0.96360343 8.43014304
6.49464180 1.02323136 15.27854448
4.92636561 1.82553998 7.91693019
3.82689761 1.44326310 15.51681219
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13107854 6.99826266 13.72318174
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.61631576 9.54221676 13.91920747
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73448216 8.83732542 12.16353291
7.53745096 6.07474385 8.42896346
6.49087523 5.69546257 15.34520748
5.04256984 6.65375729 7.83013907
4.12181579 5.78143212 15.85185823
5.35125820 3.40878589 16.24009706
5.27085363 2.63594760 13.64988872
8.09141049 7.60114578 16.38516688
1.17805730 3.56894811 15.76679397
1.72642515 6.30753176 14.76161811
6.49727384 4.93703145 17.92140420
4.31704275 5.78615432 18.07376307
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
5.98592515 2.21047989 13.12662281
0.78832562 0.14410651 14.50196890
7.49155102 8.36120839 16.28013661
1.44612773 2.62736753 15.79977733
1.16401720 5.97601918 15.48818567
7.42936297 5.16623685 17.85575937
4.87366404 6.13873743 18.84882639
3.99806760 6.34051794 17.24115503
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4240427E+04 (-0.2386092E+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 = 46160.40922069
-Hartree energ DENC = -76268.84951475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30015919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00405918
eigenvalues EBANDS = -1924.49689487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.42694585 eV
energy without entropy = 4240.42288667 energy(sigma->0) = 4240.42559279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4663828E+04 (-0.4568084E+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 = 46160.40922069
-Hartree energ DENC = -76268.84951475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30015919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01434527
eigenvalues EBANDS = -6588.33534152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.40121471 eV
energy without entropy = -423.41555999 energy(sigma->0) = -423.40599647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183712E+03 (-0.5160614E+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 = 46160.40922069
-Hartree energ DENC = -76268.84951475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30015919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01204804
eigenvalues EBANDS = -7106.70428651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.77245694 eV
energy without entropy = -941.78450498 energy(sigma->0) = -941.77647295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1248804E+02 (-0.1244049E+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 = 46160.40922069
-Hartree energ DENC = -76268.84951475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30015919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201813
eigenvalues EBANDS = -7119.19229568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.26049602 eV
energy without entropy = -954.27251415 energy(sigma->0) = -954.26450206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4119051E+00 (-0.4113334E+00)
number of electron 560.0000111 magnetization
augmentation part 51.8917908 magnetization
Broyden mixing:
rms(total) = 0.81143E+01 rms(broyden)= 0.81087E+01
rms(prec ) = 0.84263E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -76268.84951475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30015919
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200191
eigenvalues EBANDS = -7119.60418461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.67240116 eV
energy without entropy = -954.68440307 energy(sigma->0) = -954.67640180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080062E+03 (-0.4697643E+02)
number of electron 560.0000096 magnetization
augmentation part 42.2576705 magnetization
Broyden mixing:
rms(total) = 0.37499E+01 rms(broyden)= 0.37476E+01
rms(prec ) = 0.37831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -77584.47515612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03946476
PAW double counting = 45851.80699985 -45455.15828075
entropy T*S EENTRO = 0.01188394
eigenvalues EBANDS = -5756.01746432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66616096 eV
energy without entropy = -846.67804490 energy(sigma->0) = -846.67012227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4891024E+00 (-0.1454504E+01)
number of electron 560.0000095 magnetization
augmentation part 41.5697408 magnetization
Broyden mixing:
rms(total) = 0.14557E+01 rms(broyden)= 0.14555E+01
rms(prec ) = 0.14844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -77803.62346898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14975423
PAW double counting = 65414.39258658 -65017.43230926
entropy T*S EENTRO = 0.01237697
eigenvalues EBANDS = -5547.80238977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17705854 eV
energy without entropy = -846.18943552 energy(sigma->0) = -846.18118420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3690466E+00 (-0.9792213E-01)
number of electron 560.0000095 magnetization
augmentation part 41.7833127 magnetization
Broyden mixing:
rms(total) = 0.59489E+00 rms(broyden)= 0.59488E+00
rms(prec ) = 0.61335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
1.0859 1.0859 2.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -77911.18869750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07254426
PAW double counting = 75337.07105341 -74940.15699599
entropy T*S EENTRO = 0.02036875
eigenvalues EBANDS = -5443.75267654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80801193 eV
energy without entropy = -845.82838068 energy(sigma->0) = -845.81480152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9331758E-01 (-0.4334040E-01)
number of electron 560.0000097 magnetization
augmentation part 41.7080083 magnetization
Broyden mixing:
rms(total) = 0.10829E+00 rms(broyden)= 0.10794E+00
rms(prec ) = 0.12732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.5117 1.1312 1.1312 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78051.05580902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00054293
PAW double counting = 83198.74984295 -82802.39500644
entropy T*S EENTRO = 0.06265946
eigenvalues EBANDS = -5309.20331594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71469436 eV
energy without entropy = -845.77735382 energy(sigma->0) = -845.73558084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.2358617E-02 (-0.1055881E-01)
number of electron 560.0000090 magnetization
augmentation part 41.6748970 magnetization
Broyden mixing:
rms(total) = 0.15481E+00 rms(broyden)= 0.15395E+00
rms(prec ) = 0.17411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
2.5097 1.4751 1.0329 1.0329 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78075.63081007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37547626
PAW double counting = 82863.20744088 -82466.82365393
entropy T*S EENTRO = 0.10199481
eigenvalues EBANDS = -5285.07389260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71705297 eV
energy without entropy = -845.81904778 energy(sigma->0) = -845.75105124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4012059E-01 (-0.4034809E-02)
number of electron 560.0000093 magnetization
augmentation part 41.6733823 magnetization
Broyden mixing:
rms(total) = 0.10517E+00 rms(broyden)= 0.10493E+00
rms(prec ) = 0.11739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.5234 1.5675 1.0332 1.0332 0.3555 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78084.80653000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54080414
PAW double counting = 82640.00038582 -82243.57330701
entropy T*S EENTRO = 0.12374734
eigenvalues EBANDS = -5276.08842436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67693238 eV
energy without entropy = -845.80067972 energy(sigma->0) = -845.71818149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.8453246E-02 (-0.3594343E-02)
number of electron 560.0000093 magnetization
augmentation part 41.6734382 magnetization
Broyden mixing:
rms(total) = 0.72815E-01 rms(broyden)= 0.72689E-01
rms(prec ) = 0.85416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.5506 1.6992 1.0197 1.0197 0.6000 0.6000 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78092.52110827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62213050
PAW double counting = 82566.06709905 -82169.61302954
entropy T*S EENTRO = 0.12488742
eigenvalues EBANDS = -5268.47484999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66847913 eV
energy without entropy = -845.79336656 energy(sigma->0) = -845.71010827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9017935E-02 (-0.1341303E-02)
number of electron 560.0000095 magnetization
augmentation part 41.6780851 magnetization
Broyden mixing:
rms(total) = 0.31740E-01 rms(broyden)= 0.31293E-01
rms(prec ) = 0.43330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
2.5688 1.8925 1.0117 1.0117 0.8385 0.8385 0.4879 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78104.75688896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72031937
PAW double counting = 82442.12093909 -82045.61578635
entropy T*S EENTRO = 0.12717411
eigenvalues EBANDS = -5256.38161014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65946120 eV
energy without entropy = -845.78663530 energy(sigma->0) = -845.70185257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.2576232E-02 (-0.1603617E-02)
number of electron 560.0000094 magnetization
augmentation part 41.6818596 magnetization
Broyden mixing:
rms(total) = 0.28897E-01 rms(broyden)= 0.28788E-01
rms(prec ) = 0.38175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.5743 2.3128 0.9979 0.9979 1.0438 1.0438 0.4854 0.4854 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78118.58199355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79108743
PAW double counting = 82325.34358143 -81928.79741154
entropy T*S EENTRO = 0.13352581
eigenvalues EBANDS = -5242.67206621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65688497 eV
energy without entropy = -845.79041077 energy(sigma->0) = -845.70139357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2640887E-02 (-0.6991657E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6812277 magnetization
Broyden mixing:
rms(total) = 0.16387E-01 rms(broyden)= 0.16336E-01
rms(prec ) = 0.24006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.5227 2.5227 1.1920 1.1920 1.0653 1.0653 0.5438 0.5438 0.5410 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78131.57556590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86622749
PAW double counting = 82223.99050359 -81827.41412101
entropy T*S EENTRO = 0.13711446
eigenvalues EBANDS = -5229.78479439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65424408 eV
energy without entropy = -845.79135854 energy(sigma->0) = -845.69994890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6263206E-03 (-0.4433809E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6802765 magnetization
Broyden mixing:
rms(total) = 0.13188E-01 rms(broyden)= 0.13118E-01
rms(prec ) = 0.19543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.7116 2.5490 1.3497 1.3497 1.0820 1.0820 0.5726 0.5726 0.5646 0.5646
0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78140.08204375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90696748
PAW double counting = 82206.55218567 -81809.96575101
entropy T*S EENTRO = 0.13780455
eigenvalues EBANDS = -5221.33042504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65487040 eV
energy without entropy = -845.79267495 energy(sigma->0) = -845.70080525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1615988E-02 (-0.1660775E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6800674 magnetization
Broyden mixing:
rms(total) = 0.93572E-02 rms(broyden)= 0.93087E-02
rms(prec ) = 0.14031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.7220 2.7220 2.4802 1.0906 1.0701 1.0701 0.8877 0.8877 0.5284 0.5284
0.4837 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78149.73192992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94450549
PAW double counting = 82214.87439050 -81818.27569916
entropy T*S EENTRO = 0.14003328
eigenvalues EBANDS = -5211.73417826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65648639 eV
energy without entropy = -845.79651966 energy(sigma->0) = -845.70316415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4158152E-02 (-0.4075403E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6796503 magnetization
Broyden mixing:
rms(total) = 0.21827E-01 rms(broyden)= 0.21687E-01
rms(prec ) = 0.27618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
3.0865 2.5718 2.3090 1.0708 1.0708 1.0451 1.0451 0.8288 0.5385 0.5385
0.5125 0.3298 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78158.72435763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96434658
PAW double counting = 82263.55141028 -81866.95270600
entropy T*S EENTRO = 0.14047512
eigenvalues EBANDS = -5202.76620459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66064454 eV
energy without entropy = -845.80111966 energy(sigma->0) = -845.70746958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1396292E-03 (-0.1390714E-03)
number of electron 560.0000095 magnetization
augmentation part 41.6802611 magnetization
Broyden mixing:
rms(total) = 0.65686E-02 rms(broyden)= 0.63857E-02
rms(prec ) = 0.87050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
3.6069 2.5919 2.1763 1.2109 1.2109 1.0367 1.0367 0.7838 0.7838 0.5354
0.5354 0.4896 0.3299 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78161.39397910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97563017
PAW double counting = 82252.28175648 -81855.67674502
entropy T*S EENTRO = 0.14166489
eigenvalues EBANDS = -5200.11550326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66078417 eV
energy without entropy = -845.80244906 energy(sigma->0) = -845.70800580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2217639E-02 (-0.7749156E-04)
number of electron 560.0000095 magnetization
augmentation part 41.6800709 magnetization
Broyden mixing:
rms(total) = 0.75678E-02 rms(broyden)= 0.75196E-02
rms(prec ) = 0.96909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
4.2653 2.5912 2.0769 1.4808 1.1786 1.1786 0.9734 0.9734 0.8734 0.5375
0.5375 0.5115 0.5115 0.3297 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78165.22410976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98631353
PAW double counting = 82251.40533648 -81854.79957571
entropy T*S EENTRO = 0.14223978
eigenvalues EBANDS = -5196.29959781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66300181 eV
energy without entropy = -845.80524159 energy(sigma->0) = -845.71041507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2066630E-02 (-0.2609716E-04)
number of electron 560.0000095 magnetization
augmentation part 41.6796731 magnetization
Broyden mixing:
rms(total) = 0.74384E-02 rms(broyden)= 0.74104E-02
rms(prec ) = 0.96138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
4.8341 2.6976 2.3810 1.6341 1.1067 1.1067 1.0678 1.0678 0.7083 0.6835
0.6835 0.5384 0.5384 0.4881 0.3298 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78168.67221288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99264672
PAW double counting = 82261.79951882 -81865.19542602
entropy T*S EENTRO = 0.14263042
eigenvalues EBANDS = -5192.85861719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66506844 eV
energy without entropy = -845.80769886 energy(sigma->0) = -845.71261191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.9758893E-03 (-0.1874409E-04)
number of electron 560.0000095 magnetization
augmentation part 41.6792969 magnetization
Broyden mixing:
rms(total) = 0.29200E-02 rms(broyden)= 0.28784E-02
rms(prec ) = 0.36234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
5.5307 2.8634 2.4729 1.7556 1.1836 1.1836 1.0230 1.0230 0.8999 0.8999
0.5416 0.5416 0.6074 0.6074 0.3298 0.4763 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78170.27570640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99363082
PAW double counting = 82271.19066972 -81874.58946134
entropy T*S EENTRO = 0.14246896
eigenvalues EBANDS = -5191.25403778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66604433 eV
energy without entropy = -845.80851329 energy(sigma->0) = -845.71353398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7827319E-03 (-0.1086540E-04)
number of electron 560.0000095 magnetization
augmentation part 41.6792333 magnetization
Broyden mixing:
rms(total) = 0.19805E-02 rms(broyden)= 0.19524E-02
rms(prec ) = 0.23519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
6.2223 3.0340 2.4987 1.6679 1.2959 1.2959 1.0251 1.0251 0.9089 0.9089
0.7689 0.7689 0.5387 0.5387 0.3298 0.5230 0.4852 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78171.38382651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99339419
PAW double counting = 82273.87268504 -81877.27320601
entropy T*S EENTRO = 0.14240194
eigenvalues EBANDS = -5190.14466739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66682706 eV
energy without entropy = -845.80922900 energy(sigma->0) = -845.71429437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3570012E-03 (-0.2641645E-05)
number of electron 560.0000095 magnetization
augmentation part 41.6793157 magnetization
Broyden mixing:
rms(total) = 0.17656E-02 rms(broyden)= 0.17559E-02
rms(prec ) = 0.21105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
6.6621 2.8588 2.4314 2.2267 1.8691 1.0834 1.0834 1.0507 1.0507 0.9758
0.9758 0.7347 0.7347 0.5397 0.5397 0.3298 0.5324 0.4842 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78171.79772616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99252386
PAW double counting = 82275.64877819 -81879.05016536
entropy T*S EENTRO = 0.14222955
eigenvalues EBANDS = -5189.72921582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66718406 eV
energy without entropy = -845.80941361 energy(sigma->0) = -845.71459391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.2558207E-03 (-0.2587120E-05)
number of electron 560.0000095 magnetization
augmentation part 41.6793593 magnetization
Broyden mixing:
rms(total) = 0.70095E-03 rms(broyden)= 0.69029E-03
rms(prec ) = 0.82474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
7.2434 3.2633 2.5165 2.5165 1.9452 1.0241 1.0241 1.0384 1.0384 0.9658
0.9658 0.8115 0.8115 0.7578 0.5395 0.5395 0.3298 0.5363 0.4839 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78172.09352924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99353941
PAW double counting = 82272.88881078 -81876.29009340
entropy T*S EENTRO = 0.14221267
eigenvalues EBANDS = -5189.43477178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66743988 eV
energy without entropy = -845.80965255 energy(sigma->0) = -845.71484410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1079887E-03 (-0.6701051E-06)
number of electron 560.0000095 magnetization
augmentation part 41.6793595 magnetization
Broyden mixing:
rms(total) = 0.47350E-03 rms(broyden)= 0.47311E-03
rms(prec ) = 0.54206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
7.4235 3.2280 2.9039 2.4846 1.8389 1.1209 1.1209 0.9981 0.9981 1.0491
1.0491 0.8838 0.8838 0.7111 0.7111 0.5396 0.5396 0.3298 0.5328 0.4842
0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78172.16132436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99325468
PAW double counting = 82272.66117655 -81876.06283479
entropy T*S EENTRO = 0.14214590
eigenvalues EBANDS = -5189.36635753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66754787 eV
energy without entropy = -845.80969377 energy(sigma->0) = -845.71492984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2928187E-04 (-0.4585227E-06)
number of electron 560.0000095 magnetization
augmentation part 41.6793646 magnetization
Broyden mixing:
rms(total) = 0.45045E-03 rms(broyden)= 0.44884E-03
rms(prec ) = 0.51598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
7.3591 3.0449 3.0449 2.4831 1.9318 1.1913 1.1913 1.0205 1.0205 1.0614
1.0614 0.8567 0.8567 0.6647 0.6647 0.5396 0.5396 0.3298 0.4833 0.5249
0.5249 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78172.19018710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99357043
PAW double counting = 82272.07607826 -81875.47756352
entropy T*S EENTRO = 0.14215544
eigenvalues EBANDS = -5189.33802234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66757715 eV
energy without entropy = -845.80973260 energy(sigma->0) = -845.71496230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.8912742E-05 (-0.1081601E-06)
number of electron 560.0000095 magnetization
augmentation part 41.6793646 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.40922069
-Hartree energ DENC = -78172.17462479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99356563
PAW double counting = 82271.97879556 -81875.38022660
entropy T*S EENTRO = 0.14214063
eigenvalues EBANDS = -5189.35362818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66758606 eV
energy without entropy = -845.80972669 energy(sigma->0) = -845.71496627
--------------------------------------------------------------------------------------------------------
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 -90.0813 2 -90.0881 3 -90.0694 4 -89.8708 5 -89.9034
6 -90.0660 7 -90.2118 8 -89.9853 9 -90.0283 10 -89.8656
11 -89.8711 12 -90.2330 13 -90.0633 14 -90.1169 15 -90.2166
16 -90.0456 17 -91.0286 18 -89.8747 19 -90.1794 20 -90.0292
21 -90.2806 22 -89.9963 23 -89.9512 24 -90.4390 25 -89.8761
26 -90.3582 27 -90.0394 28 -91.0536 29 -90.6324 30 -90.4425
31 -90.6266 32 -75.4228 33 -76.1044 34 -75.9556 35 -76.0001
36 -76.4193 37 -75.9137 38 -75.9439 39 -75.6322 40 -75.9405
41 -76.0742 42 -75.9617 43 -75.6488 44 -75.9549 45 -76.2250
46 -75.9276 47 -76.6071 48 -75.4023 49 -75.8523 50 -75.9042
51 -75.8922 52 -76.4076 53 -76.0035 54 -75.9676 55 -76.0949
56 -75.9461 57 -76.1199 58 -75.9571 59 -76.1657 60 -75.8895
61 -75.8459 62 -76.4049 63 -75.4115 64 -76.2821 65 -75.9124
66 -76.7600 67 -76.4519 68 -76.1955 69 -75.8997 70 -76.4169
71 -75.9567 72 -76.1757 73 -75.9510 74 -76.3453 75 -76.0042
76 -76.5904 77 -76.0513 78 -76.2075 79 -75.4065 80 -75.8697
81 -75.8829 82 -76.3628 83 -76.4576 84 -75.9936 85 -75.9388
86 -76.7791 87 -75.9641 88 -76.3329 89 -75.9618 90 -76.2778
91 -75.9144 92 -75.7635 93 -75.9378 94 -75.9056 95 -76.1272
96 -76.3228 97 -76.1654 98 -76.2185 99 -75.7730 100 -75.8070
101 -76.8460 102 -38.9043 103 -40.6503 104 -38.9160 105 -40.6334
106 -38.8873 107 -40.6773 108 -38.9032 109 -40.6859 110 -40.2763
111 -40.2442 112 -40.4530 113 -40.1035 114 -39.8717 115 -40.1726
116 -40.2348 117 -39.6199
E-fermi : -2.2539 XC(G=0): -6.1335 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2564 2.00000
2 -21.7092 2.00000
3 -21.6597 2.00000
4 -21.6260 2.00000
5 -21.4980 2.00000
6 -21.4644 2.00000
7 -21.3821 2.00000
8 -21.3359 2.00000
9 -21.2988 2.00000
10 -21.2662 2.00000
11 -21.2492 2.00000
12 -21.2178 2.00000
13 -21.2047 2.00000
14 -21.1269 2.00000
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27 -20.4678 2.00000
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55 -19.6434 2.00000
56 -19.6276 2.00000
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60 -19.5848 2.00000
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67 -19.5052 2.00000
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78 -10.6575 2.00000
79 -10.6291 2.00000
80 -10.5822 2.00000
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83 -9.9188 2.00000
84 -9.9022 2.00000
85 -9.8373 2.00000
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89 -9.6539 2.00000
90 -9.6152 2.00000
91 -9.5164 2.00000
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93 -9.2977 2.00000
94 -8.9688 2.00000
95 -8.8879 2.00000
96 -8.8516 2.00000
97 -8.7538 2.00000
98 -8.7384 2.00000
99 -8.6847 2.00000
100 -8.6288 2.00000
101 -8.5473 2.00000
102 -8.5125 2.00000
103 -8.4686 2.00000
104 -8.3443 2.00000
105 -8.3364 2.00000
106 -8.2737 2.00000
107 -8.2033 2.00000
108 -8.1023 2.00000
109 -8.0176 2.00000
110 -7.9811 2.00000
111 -7.9681 2.00000
112 -7.9483 2.00000
113 -7.9313 2.00000
114 -7.8976 2.00000
115 -7.8316 2.00000
116 -7.8180 2.00000
117 -7.7930 2.00000
118 -7.7699 2.00000
119 -7.7487 2.00000
120 -7.7295 2.00000
121 -7.7147 2.00000
122 -7.6723 2.00000
123 -7.6370 2.00000
124 -7.6152 2.00000
125 -7.5786 2.00000
126 -7.5455 2.00000
127 -7.5131 2.00000
128 -7.4913 2.00000
129 -7.4718 2.00000
130 -7.4264 2.00000
131 -7.3756 2.00000
132 -7.3380 2.00000
133 -7.3036 2.00000
134 -7.2946 2.00000
135 -7.2667 2.00000
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138 -7.0707 2.00000
139 -6.9738 2.00000
140 -6.9094 2.00000
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142 -6.4271 2.00000
143 -6.0680 2.00000
144 -5.8303 2.00000
145 -5.6901 2.00000
146 -5.6754 2.00000
147 -5.6244 2.00000
148 -5.6120 2.00000
149 -5.5180 2.00000
150 -5.4877 2.00000
151 -5.4402 2.00000
152 -5.4014 2.00000
153 -5.3571 2.00000
154 -5.3182 2.00000
155 -5.2975 2.00000
156 -5.2900 2.00000
157 -5.2781 2.00000
158 -5.2607 2.00000
159 -5.2346 2.00000
160 -5.2019 2.00000
161 -5.1960 2.00000
162 -5.1849 2.00000
163 -5.1407 2.00000
164 -5.1040 2.00000
165 -5.0803 2.00000
166 -5.0639 2.00000
167 -5.0239 2.00000
168 -5.0023 2.00000
169 -4.9309 2.00000
170 -4.9161 2.00000
171 -4.8901 2.00000
172 -4.8625 2.00000
173 -4.8409 2.00000
174 -4.8274 2.00000
175 -4.8088 2.00000
176 -4.7852 2.00000
177 -4.7823 2.00000
178 -4.7243 2.00000
179 -4.6981 2.00000
180 -4.6831 2.00000
181 -4.6594 2.00000
182 -4.6427 2.00000
183 -4.6224 2.00000
184 -4.6101 2.00000
185 -4.5672 2.00000
186 -4.5472 2.00000
187 -4.5296 2.00000
188 -4.5115 2.00000
189 -4.5050 2.00000
190 -4.4851 2.00000
191 -4.4441 2.00000
192 -4.4314 2.00000
193 -4.4120 2.00000
194 -4.3931 2.00000
195 -4.3779 2.00000
196 -4.3595 2.00000
197 -4.3538 2.00000
198 -4.3234 2.00000
199 -4.2832 2.00000
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201 -4.2308 2.00000
202 -4.2237 2.00000
203 -4.1836 2.00000
204 -4.1529 2.00000
205 -4.1305 2.00000
206 -4.1162 2.00000
207 -4.1020 2.00000
208 -4.0782 2.00000
209 -4.0605 2.00000
210 -4.0594 2.00000
211 -4.0263 2.00000
212 -3.9973 2.00000
213 -3.9872 2.00000
214 -3.9197 2.00000
215 -3.8844 2.00000
216 -3.8614 2.00000
217 -3.8482 2.00000
218 -3.8317 2.00000
219 -3.8233 2.00000
220 -3.7733 2.00000
221 -3.7587 2.00000
222 -3.7454 2.00000
223 -3.7353 2.00000
224 -3.7128 2.00000
225 -3.6650 2.00000
226 -3.6270 2.00000
227 -3.6121 2.00000
228 -3.5965 2.00000
229 -3.5819 2.00000
230 -3.5693 2.00000
231 -3.5541 2.00000
232 -3.5384 2.00000
233 -3.5268 2.00000
234 -3.5075 2.00000
235 -3.4908 2.00000
236 -3.4457 2.00000
237 -3.4280 2.00000
238 -3.3816 2.00000
239 -3.3701 2.00000
240 -3.3571 2.00000
241 -3.3331 2.00000
242 -3.3222 2.00000
243 -3.3046 2.00000
244 -3.2699 2.00000
245 -3.2440 2.00000
246 -3.2115 2.00000
247 -3.1931 2.00000
248 -3.1673 2.00000
249 -3.1308 2.00000
250 -3.1242 2.00000
251 -3.1093 2.00000
252 -3.0863 2.00000
253 -3.0720 2.00000
254 -3.0679 2.00000
255 -3.0336 2.00000
256 -2.9943 2.00000
257 -2.9553 2.00001
258 -2.9476 2.00001
259 -2.9208 2.00003
260 -2.9201 2.00003
261 -2.9012 2.00005
262 -2.8877 2.00007
263 -2.8562 2.00017
264 -2.8485 2.00022
265 -2.8199 2.00047
266 -2.8179 2.00049
267 -2.7493 2.00256
268 -2.7042 2.00653
269 -2.6787 2.01049
270 -2.6332 2.02201
271 -2.6157 2.02816
272 -2.5549 2.05482
273 -2.5056 2.07058
274 -2.4939 2.07073
275 -2.4581 2.05435
276 -2.4496 2.04552
277 -2.4092 1.96773
278 -2.3968 1.92981
279 -2.3513 1.72575
280 -2.3457 1.69380
281 2.6310 -0.00000
282 3.1486 0.00000
283 3.5803 0.00000
284 3.9432 0.00000
285 4.4037 0.00000
286 4.4319 0.00000
287 4.4876 0.00000
288 4.5740 0.00000
289 4.6373 0.00000
290 4.7983 0.00000
291 4.9628 0.00000
292 5.0052 0.00000
293 5.1402 0.00000
294 5.2004 0.00000
295 5.3225 0.00000
296 5.3552 0.00000
297 5.4075 0.00000
298 5.4712 0.00000
299 5.5419 0.00000
300 5.5530 0.00000
301 5.5634 0.00000
302 5.6541 0.00000
303 5.7737 0.00000
304 5.8331 0.00000
305 5.8648 0.00000
306 5.8793 0.00000
307 5.9720 0.00000
308 6.0056 0.00000
309 6.0787 0.00000
310 6.1407 0.00000
311 6.2518 0.00000
312 6.2683 0.00000
313 6.3241 0.00000
314 6.3723 0.00000
315 6.4010 0.00000
316 6.4658 0.00000
317 6.4855 0.00000
318 6.5028 0.00000
319 6.5359 0.00000
320 6.5567 0.00000
321 6.6112 0.00000
322 6.6310 0.00000
323 6.6538 0.00000
324 6.6689 0.00000
325 6.6814 0.00000
326 6.7368 0.00000
327 6.8087 0.00000
328 6.8209 0.00000
329 6.8237 0.00000
330 6.8868 0.00000
331 6.9003 0.00000
332 6.9473 0.00000
333 6.9651 0.00000
334 6.9992 0.00000
335 7.0404 0.00000
336 7.0665 0.00000
337 7.0731 0.00000
338 7.1008 0.00000
339 7.1152 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2381 2.00000
2 -21.7748 2.00000
3 -21.6361 2.00000
4 -21.5761 2.00000
5 -21.5023 2.00000
6 -21.4246 2.00000
7 -21.4054 2.00000
8 -21.3920 2.00000
9 -21.3165 2.00000
10 -21.2374 2.00000
11 -21.2095 2.00000
12 -21.1841 2.00000
13 -21.1725 2.00000
14 -21.1299 2.00000
15 -21.1063 2.00000
16 -21.0837 2.00000
17 -21.0259 2.00000
18 -20.9810 2.00000
19 -20.8733 2.00000
20 -20.7595 2.00000
21 -20.7256 2.00000
22 -20.6919 2.00000
23 -20.6569 2.00000
24 -20.6088 2.00000
25 -20.5283 2.00000
26 -20.4748 2.00000
27 -20.4591 2.00000
28 -20.4365 2.00000
29 -20.4001 2.00000
30 -20.3928 2.00000
31 -20.3358 2.00000
32 -20.2778 2.00000
33 -20.2436 2.00000
34 -20.1734 2.00000
35 -20.1356 2.00000
36 -20.1270 2.00000
37 -20.1048 2.00000
38 -20.0560 2.00000
39 -20.0519 2.00000
40 -20.0227 2.00000
41 -19.9777 2.00000
42 -19.9457 2.00000
43 -19.8905 2.00000
44 -19.8633 2.00000
45 -19.8538 2.00000
46 -19.8245 2.00000
47 -19.8076 2.00000
48 -19.7777 2.00000
49 -19.7580 2.00000
50 -19.7381 2.00000
51 -19.6936 2.00000
52 -19.6925 2.00000
53 -19.6841 2.00000
54 -19.6687 2.00000
55 -19.6468 2.00000
56 -19.6309 2.00000
57 -19.6256 2.00000
58 -19.6082 2.00000
59 -19.6071 2.00000
60 -19.5956 2.00000
61 -19.5838 2.00000
62 -19.5783 2.00000
63 -19.5670 2.00000
64 -19.5555 2.00000
65 -19.5329 2.00000
66 -19.5248 2.00000
67 -19.4987 2.00000
68 -19.4953 2.00000
69 -19.4224 2.00000
70 -19.2110 2.00000
71 -11.2993 2.00000
72 -11.1965 2.00000
73 -11.0242 2.00000
74 -10.9371 2.00000
75 -10.8486 2.00000
76 -10.7875 2.00000
77 -10.5369 2.00000
78 -10.4767 2.00000
79 -10.4717 2.00000
80 -10.4450 2.00000
81 -10.3966 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 57667.44085 57488.43484-68995.65502 -22.40761 359.82695 -101.16551
Hartree 67723.75981 67286.23077-56837.81777 26.94344 387.66210 -52.52375
E(xc) -2610.88188 -2609.40517 -2610.54121 0.75579 -0.16562 -0.39761
Local ************************117931.20171 16.69513 -763.72683 122.25804
n-local -802.13637 -795.54180 -782.13435 -10.50825 -3.61698 1.12334
augment 336.17714 331.55917 329.84879 -0.10293 1.41363 1.89004
Kinetic 10543.72344 10469.60825 10437.34751 -2.77831 21.04320 28.38138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1718431 -24.6135951 -44.1531359 8.5972598 2.4364521 -0.4340555
in kB -11.6476347 -17.7277360 -31.8009269 6.1921045 1.7548343 -0.3126248
external PRESSURE = -20.3920992 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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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.403E-03 -.427E-03 0.117E-02
-.105E+02 -.145E+03 -.319E+03 0.324E+01 0.166E+03 0.333E+03 0.723E+01 -.212E+02 -.135E+02 -.324E-03 0.116E-03 -.370E-02
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.110E-02 -.110E-03 -.271E-02
0.101E+02 0.208E+03 -.909E+03 -.163E+02 -.231E+03 0.925E+03 0.610E+01 0.224E+02 -.160E+02 0.351E-03 0.746E-03 -.137E-02
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.899E+01 0.492E-03 -.148E-03 -.258E-02
0.735E+02 0.128E+03 -.999E+03 -.855E+02 -.131E+03 0.103E+04 0.120E+02 0.305E+01 -.299E+02 -.132E-03 0.893E-03 0.297E-03
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.734E-04 -.640E-03 0.359E-02
0.458E+02 -.590E+02 -.110E+03 -.569E+02 0.712E+02 0.125E+03 0.109E+02 -.122E+02 -.153E+02 0.160E-03 0.299E-03 -.399E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.603E-03 -.121E-04 -.342E-03
-.240E+02 0.460E+01 -.492E+03 0.260E+02 -.201E+02 0.481E+03 -.186E+01 0.156E+02 0.108E+02 -.386E-03 0.350E-04 -.273E-02
-.552E+02 0.820E+02 0.857E+03 0.508E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.235E-04 0.861E-03 0.269E-02
-.605E+02 -.364E+02 0.812E+02 0.756E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.462E-03 0.506E-03 -.386E-02
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.538E-03 0.443E-03 -.116E-02
-.107E+03 0.604E+02 -.651E+03 0.125E+03 -.684E+02 0.658E+03 -.183E+02 0.788E+01 -.748E+01 -.442E-03 0.263E-03 -.244E-02
0.449E+01 0.490E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.163E+00 0.151E+02 0.362E+01 0.368E-03 0.563E-03 0.555E-03
0.437E+02 0.630E+02 -.181E+03 -.576E+02 -.769E+02 0.166E+03 0.131E+02 0.143E+02 0.174E+02 -.969E-03 0.495E-03 -.354E-02
0.113E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.466E-03 0.456E-03 0.101E-02
0.247E+02 0.159E+02 -.388E+03 -.349E+02 -.958E+01 0.400E+03 0.102E+02 -.631E+01 -.120E+02 -.340E-03 0.516E-04 -.402E-02
-.363E+02 0.227E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.975E+01 0.740E+01 -.144E+02 -.130E-02 0.146E-03 -.282E-02
0.278E+02 -.967E+02 -.631E+03 -.427E+02 0.942E+02 0.611E+03 0.148E+02 0.224E+01 0.201E+02 0.644E-03 -.719E-03 -.164E-02
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 0.292E-03 0.378E-03 -.235E-02
0.934E+02 -.159E+03 -.802E+03 -.962E+02 0.167E+03 0.812E+03 0.279E+01 -.797E+01 -.105E+02 -.787E-03 -.546E-03 0.175E-03
0.173E+02 0.111E+03 -.931E+03 -.189E+02 -.114E+03 0.947E+03 0.183E+01 0.356E+01 -.156E+02 -.742E-03 -.847E-03 0.758E-03
-.321E+01 0.425E+01 -.485E+03 -.179E+02 0.197E+02 0.477E+03 0.211E+02 -.241E+02 0.809E+01 0.776E-03 -.849E-04 -.267E-02
-.888E+02 -.167E+03 -.946E+03 0.116E+03 0.160E+03 0.973E+03 -.271E+02 0.708E+01 -.272E+02 0.531E-03 -.309E-03 0.894E-04
-.889E+02 0.788E+01 -.923E+03 0.111E+03 0.233E+02 0.933E+03 -.218E+02 -.312E+02 -.103E+02 -.138E-03 -.194E-03 0.137E-02
0.976E+02 -.157E+03 -.718E+03 -.106E+03 0.181E+03 0.694E+03 0.869E+01 -.248E+02 0.237E+02 -.312E-03 -.292E-03 -.577E-03
-.968E+02 0.379E+02 -.924E+03 0.756E+02 -.502E+02 0.952E+03 0.215E+02 0.124E+02 -.279E+02 0.410E-03 -.178E-02 0.305E-02
0.156E+03 -.737E+02 -.867E+03 -.173E+03 0.459E+02 0.869E+03 0.174E+02 0.280E+02 -.135E+01 -.180E-02 -.159E-02 0.334E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.535E-04 -.246E-03 0.158E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.140E-03 -.149E-03 0.302E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.151E-03 -.271E-03 0.335E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.153E-03 0.186E-03 0.281E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.110E-03 -.302E-03 0.310E-03
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.275E-04 -.141E-03 0.348E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.749E-04 -.228E-03 0.521E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.700E-04 0.189E-03 0.402E-03
-.325E+02 0.414E+02 -.287E+02 0.382E+02 -.447E+02 0.243E+02 -.561E+01 0.329E+01 0.436E+01 0.144E-03 -.361E-04 -.615E-03
0.467E+02 0.549E+02 -.959E+02 -.526E+02 -.596E+02 0.925E+02 0.587E+01 0.466E+01 0.333E+01 -.797E-04 0.105E-04 -.255E-03
0.471E+02 -.765E+02 -.144E+03 -.520E+02 0.829E+02 0.144E+03 0.497E+01 -.651E+01 0.647E+00 0.910E-04 0.470E-05 0.138E-04
-.239E+02 0.754E+02 -.161E+03 0.263E+02 -.832E+02 0.162E+03 -.241E+01 0.777E+01 -.388E+00 -.217E-04 0.102E-03 0.238E-03
0.364E+02 -.334E+01 -.194E+03 -.409E+02 0.702E+00 0.199E+03 0.486E+01 0.261E+01 -.601E+01 -.200E-03 -.223E-03 0.266E-03
-.941E+02 -.180E+02 -.147E+03 0.103E+03 0.201E+02 0.146E+03 -.834E+01 -.202E+01 0.319E+00 0.792E-03 -.495E-04 0.427E-03
-.265E+02 -.449E+02 -.176E+03 0.295E+02 0.468E+02 0.180E+03 -.392E+01 -.215E+01 -.556E+01 -.268E-03 -.120E-03 0.676E-03
0.459E+02 -.755E+02 -.114E+03 -.480E+02 0.784E+02 0.110E+03 0.203E+01 -.295E+01 0.451E+01 -.224E-03 -.774E-04 0.377E-03
-----------------------------------------------------------------------------------------------
-.116E+03 -.867E+02 0.756E+02 0.320E-12 0.426E-13 -.286E-11 0.116E+03 0.867E+02 -.755E+02 -.331E-03 -.517E-02 -.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.022435 0.069718 -0.002339
3.61639 1.20186 7.19583 -0.067752 -0.048876 0.001588
2.95282 0.85991 14.26707 -0.147262 -0.051144 -0.097151
0.95336 3.86737 3.50655 -0.031442 0.001984 0.088935
0.88511 3.71588 10.83686 -0.175402 0.405861 -0.704257
3.39957 3.60760 5.35624 0.012045 0.010910 0.056509
3.34438 3.37779 12.56655 0.108235 0.166132 -0.054555
1.23036 6.14443 8.94875 -0.067577 -0.158117 0.120996
3.67381 6.07690 7.18436 -0.005471 0.009377 0.114535
3.23557 5.75058 14.46602 0.025439 0.083667 -0.037751
1.08088 8.72505 3.43409 0.005653 -0.009327 0.089170
0.83505 8.52989 10.86021 0.361616 -0.185909 -0.048484
3.47900 8.48857 5.35309 -0.000226 -0.051311 0.087454
3.35073 8.17861 12.63297 0.067064 -0.208217 0.011599
6.06295 1.68164 9.06016 0.069267 -0.069178 -0.252037
8.44711 0.95776 7.22042 0.084479 -0.005171 -0.037282
7.91131 1.19952 14.45916 0.023797 0.035521 -0.009355
5.78885 3.58967 3.47989 0.009743 0.008892 0.064340
5.82152 4.13223 10.79981 -0.244094 0.869786 -0.286694
8.22723 3.38064 5.37634 0.032169 0.015695 0.090307
8.14379 3.44359 12.55915 0.096137 0.045948 -0.077463
6.13485 6.60862 9.02305 -0.037050 -0.084199 0.085017
8.50944 5.88563 7.14719 0.034583 0.036085 0.085678
7.94635 6.40107 15.26578 -0.125244 0.027143 0.069757
5.86005 8.46696 3.45793 0.005496 0.018231 0.086694
5.72428 9.00627 10.85230 0.391550 -0.679989 0.521569
8.32562 8.27961 5.30484 0.009023 -0.020069 0.106451
8.17304 8.34265 12.76802 0.044104 -0.007712 -0.060380
9.39697 3.77114 15.24829 0.058207 0.113114 -0.112038
5.25756 2.15745 15.23311 0.044063 0.176111 0.077162
5.53228 5.02125 16.55829 -0.329483 0.012120 -0.541531
0.67119 0.16173 2.42132 -0.006566 -0.013989 -0.035789
0.76780 0.29346 10.27278 -0.102618 -0.017464 -0.010682
2.91128 2.35946 6.28834 -0.000056 0.033167 -0.013092
2.94338 1.82420 12.94507 -0.078889 -0.126291 -0.158529
1.47831 2.63152 2.52086 0.013127 0.004746 -0.043558
1.49556 2.70844 9.72226 -0.027837 -0.129455 -0.039156
4.04844 4.78404 6.27610 0.014244 -0.107636 -0.060697
3.48418 4.24543 13.93656 -0.098832 0.142174 0.014566
4.50654 3.02370 4.31286 0.058358 -0.024476 -0.044234
4.34341 3.66693 11.26079 -0.489594 -0.690850 1.185282
2.14386 4.25717 4.55451 -0.073477 0.019800 -0.049793
1.91049 3.96452 12.03194 0.002172 -0.049052 0.064724
2.57870 0.69806 8.34730 0.035260 -0.002394 -0.021000
1.47332 0.69807 14.92064 -0.155840 0.037287 0.113054
0.11021 1.42344 7.87481 -0.026804 0.021576 -0.021291
8.73007 2.25480 15.42672 0.009800 -0.068227 0.056854
0.46855 5.08377 2.57039 0.012622 -0.003502 -0.021022
0.66453 5.14960 10.10374 -0.267465 0.136989 -0.386309
2.97805 7.24526 6.28421 -0.021196 0.084276 -0.066063
3.71678 6.71510 13.22382 -0.013139 -0.060569 0.039528
1.58928 7.44464 2.49881 0.009135 -0.013312 -0.036744
1.37728 7.59736 9.65529 -0.044896 0.112428 0.038283
4.08337 9.68223 6.28579 0.017779 -0.057199 -0.034359
3.64962 9.20568 13.85701 0.102784 -0.116216 -0.070657
4.61780 7.90053 4.34818 0.054699 0.008201 -0.039722
4.25961 8.49336 11.33067 0.237185 0.072991 -0.158178
2.24916 9.12422 4.50229 -0.066913 0.024885 -0.049756
1.80335 8.40968 12.17084 -0.037052 -0.009460 0.022439
2.67365 5.63953 8.39714 0.043781 0.019800 -0.060994
0.25361 6.27231 7.66067 -0.001334 0.047116 -0.065913
8.98431 5.23892 15.91082 0.028569 0.113642 0.109749
5.41072 9.63904 2.44869 0.023645 -0.015987 -0.030697
5.58200 0.79556 10.34351 0.070060 -0.058595 0.275318
7.93904 1.91280 6.00913 -0.027951 0.058328 -0.020687
7.63800 1.95551 13.02908 -0.033665 0.056875 -0.000512
6.31234 2.32119 2.53686 -0.010871 -0.006292 -0.033954
6.39338 3.17739 9.61049 0.067637 -0.052875 0.206940
8.53974 4.34863 6.64330 -0.019180 -0.110459 -0.088233
8.97196 4.18258 13.72607 0.003810 -0.054873 0.006229
9.47558 3.22251 4.35528 0.090184 -0.018922 -0.076879
9.19630 3.19497 11.41241 1.098968 -0.314062 -1.708225
6.95325 3.96298 4.55802 -0.068260 0.018109 -0.049985
6.85782 4.25199 12.05023 0.004484 0.009629 0.041497
7.36775 0.96360 8.43014 -0.109599 0.028802 0.082991
6.49464 1.02323 15.27854 -0.145669 0.006398 0.040621
4.92637 1.82554 7.91693 0.052754 0.017067 0.070091
3.82690 1.44326 15.51681 0.072589 0.057618 0.095278
5.37401 4.77851 2.47698 0.012440 0.009968 -0.047615
5.70209 5.65574 10.26315 -0.204426 0.034154 -0.310839
8.02405 6.79255 5.89061 -0.024098 0.078596 -0.066106
8.13108 6.99826 13.72318 0.089290 0.052366 0.071935
6.35244 7.18407 2.51896 0.015704 0.002719 -0.034956
6.29235 8.10836 9.62738 -0.020248 0.134655 -0.033323
8.64195 9.21814 6.59683 0.000332 -0.063638 -0.051675
8.61632 9.54222 13.91921 -0.041915 -0.046947 0.053292
9.57290 8.14634 4.28435 0.097549 -0.007283 -0.074250
9.10077 8.08767 11.38626 -0.777982 0.382285 1.831092
7.05564 8.87635 4.48975 -0.086003 0.047651 -0.074637
6.73448 8.83733 12.16353 -0.061720 0.031849 0.009619
7.53745 6.07474 8.42896 -0.021138 -0.009890 -0.010221
6.49088 5.69546 15.34521 -0.076987 -0.229297 0.307672
5.04257 6.65376 7.83014 -0.018917 0.020697 -0.068801
4.12182 5.78143 15.85186 0.002271 0.200789 -0.153766
5.35126 3.40879 16.24010 0.189250 -0.013892 0.087684
5.27085 2.63595 13.64989 0.002560 -0.124417 0.015158
8.09141 7.60115 16.38517 0.042633 0.044563 -0.061368
1.17806 3.56895 15.76679 -0.004219 0.010756 0.007747
1.72643 6.30753 14.76162 -0.012483 0.020560 0.131275
6.49727 4.93703 17.92140 0.223170 0.122924 0.131119
4.31704 5.78615 18.07376 0.417467 0.184587 0.578417
0.97890 1.10553 2.51757 -0.000743 -0.005428 0.006079
1.91994 2.91559 1.70414 0.006073 -0.011297 0.020158
0.90863 5.97807 2.57133 -0.002708 -0.011630 0.011321
2.02044 7.69333 1.66475 -0.000411 -0.010676 0.037366
5.74587 0.83143 2.53578 0.000753 -0.016138 -0.011591
6.68857 2.58671 1.68167 0.000124 -0.005221 0.025314
5.74850 5.70069 2.54215 0.004944 -0.010733 0.008493
6.74205 7.43679 1.66582 0.007753 -0.014451 0.033639
5.98593 2.21048 13.12662 0.008452 -0.021221 -0.044362
0.78833 0.14411 14.50197 -0.065369 -0.046594 -0.044623
7.49155 8.36121 16.28014 0.103156 -0.050936 0.003349
1.44613 2.62737 15.79978 0.015186 -0.001170 -0.009264
1.16402 5.97602 15.48819 0.276657 -0.034361 -0.036578
7.42936 5.16624 17.85576 0.544445 0.040880 -0.224384
4.87366 6.13874 18.84883 -0.979764 -0.201449 -1.714112
3.99807 6.34052 17.24116 -0.086254 -0.020155 1.298562
-----------------------------------------------------------------------------------
total drift: 0.080172 0.075918 0.036076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6675860642 eV
energy without entropy= -845.8097266932 energy(sigma->0) = -845.71496627
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.998 0.515 2.146
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.971 0.496 2.089
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.974 0.508 2.102
14 0.623 0.987 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.941 0.465 2.025
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.519 2.116
28 0.600 0.893 0.433 1.926
29 0.624 0.961 0.478 2.063
30 0.624 0.971 0.492 2.087
31 0.592 0.873 0.427 1.892
32 1.238 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 2.980 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.008 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.975 0.010 4.223
46 1.230 3.006 0.005 4.241
47 1.236 2.965 0.006 4.206
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.235 2.987 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.990 0.006 4.231
57 1.233 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
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 2.991 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.995 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.227
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 2.968 0.005 4.202
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.241 2.970 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.236 2.971 0.005 4.212
95 1.229 2.996 0.005 4.229
96 1.247 2.980 0.011 4.237
97 1.244 2.950 0.011 4.205
98 1.246 2.957 0.011 4.214
99 1.240 2.964 0.010 4.214
100 1.248 2.954 0.011 4.213
101 1.248 2.921 0.011 4.180
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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.139 0.005 0.000 0.144
117 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 108.06 239.23 16.08 363.37
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1023.809
User time (sec): 829.534
System time (sec): 194.275
Elapsed time (sec): 1024.412
Maximum memory used (kb): 942272.
Average memory used (kb): N/A
Minor page faults: 314395
Major page faults: 0
Voluntary context switches: 24470