./iterations/neb0_image05_iter46_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 11:00:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 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 1.66 41 1.66
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 94 1.63 99 1.64 51 1.64
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- 51 1.62 57 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 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 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 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.539 0.222 0.650- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.567 0.515 0.707- 95 1.65 92 1.67 100 1.68 94 1.76 101 2.06
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 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.436 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 1.66
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 0.659- 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 0.382 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- 17 1.64 21 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 1.57 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 0.666 0.106 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 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.884 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 0.656- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.594 0.676- 10 1.63 31 1.76
95 0.549 0.350 0.693- 30 1.61 31 1.65
96 0.541 0.271 0.583- 110 0.98 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.648 0.630- 114 0.97 10 1.64
100 0.668 0.508 0.765- 115 0.97 31 1.68
101 0.445 0.590 0.771- 116 0.97 117 1.04 31 2.06
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 0.120 0.613 0.661- 99 0.97
115 0.764 0.530 0.761- 100 0.97
116 0.497 0.632 0.802- 101 0.97
117 0.411 0.651 0.738- 101 1.04
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
0.302571980 0.087980450 0.608935610
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343383720 0.346894380 0.536227310
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332373810 0.590058180 0.617426320
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344076710 0.838908750 0.539244530
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811918940 0.123375870 0.617202970
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835870960 0.353569160 0.536013490
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815100590 0.657012420 0.651744600
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838755190 0.856338410 0.544921540
0.964400580 0.387169820 0.650771500
0.539245620 0.222158690 0.650266870
0.567272830 0.515269070 0.706715390
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301765790 0.186723250 0.552375850
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357118420 0.435633800 0.594705540
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196008410 0.406793400 0.513574170
0.264636230 0.071637870 0.356300840
0.150844060 0.071708240 0.636970540
0.011309780 0.146078830 0.336132900
0.895963750 0.231305000 0.658566060
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381738260 0.689129050 0.564461310
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374780410 0.944649590 0.591449110
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185034260 0.862776560 0.519527640
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922088780 0.537743830 0.679320920
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783679000 0.200853310 0.556164480
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920849820 0.429126510 0.585886540
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703777660 0.436405400 0.514365250
0.756106810 0.098888730 0.359836870
0.666276060 0.105531920 0.652324230
0.505562790 0.187344010 0.337930610
0.392599140 0.148181430 0.662415300
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834691960 0.718330160 0.585839020
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.883722610 0.979251640 0.594294470
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690932930 0.906952540 0.519181510
0.773522520 0.623413830 0.359786520
0.665616620 0.584070310 0.655558600
0.517488120 0.682834440 0.334225970
0.422431340 0.594174950 0.676278660
0.549088040 0.350154580 0.693377420
0.540781720 0.270517010 0.582521350
0.830885830 0.780512590 0.699479760
0.120763090 0.366350200 0.672995160
0.177635870 0.647672910 0.630465920
0.667674480 0.507773490 0.765185970
0.444870260 0.589540480 0.771344510
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
0.614294170 0.226648740 0.560271930
0.080770360 0.014743620 0.618966520
0.769074360 0.858119380 0.694914600
0.148388050 0.269767450 0.674366460
0.120306510 0.613049480 0.661211870
0.763733710 0.530488270 0.761404810
0.497047000 0.631698230 0.801837320
0.410582510 0.650707970 0.737912140
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
0.30257198 0.08798045 0.60893561
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34338372 0.34689438 0.53622731
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33237381 0.59005818 0.61742632
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34407671 0.83890875 0.53924453
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81191894 0.12337587 0.61720297
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83587096 0.35356916 0.53601349
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81510059 0.65701242 0.65174460
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83875519 0.85633841 0.54492154
0.96440058 0.38716982 0.65077150
0.53924562 0.22215869 0.65026687
0.56727283 0.51526907 0.70671539
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30176579 0.18672325 0.55237585
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35711842 0.43563380 0.59470554
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19600841 0.40679340 0.51357417
0.26463623 0.07163787 0.35630084
0.15084406 0.07170824 0.63697054
0.01130978 0.14607883 0.33613290
0.89596375 0.23130500 0.65856606
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38173826 0.68912905 0.56446131
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37478041 0.94464959 0.59144911
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18503426 0.86277656 0.51952764
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92208878 0.53774383 0.67932092
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78367900 0.20085331 0.55616448
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92084982 0.42912651 0.58588654
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70377766 0.43640540 0.51436525
0.75610681 0.09888873 0.35983687
0.66627606 0.10553192 0.65232423
0.50556279 0.18734401 0.33793061
0.39259914 0.14818143 0.66241530
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83469196 0.71833016 0.58583902
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88372261 0.97925164 0.59429447
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69093293 0.90695254 0.51918151
0.77352252 0.62341383 0.35978652
0.66561662 0.58407031 0.65555860
0.51748812 0.68283444 0.33422597
0.42243134 0.59417495 0.67627866
0.54908804 0.35015458 0.69337742
0.54078172 0.27051701 0.58252135
0.83088583 0.78051259 0.69947976
0.12076309 0.36635020 0.67299516
0.17763587 0.64767291 0.63046592
0.66767448 0.50777349 0.76518597
0.44487026 0.58954048 0.77134451
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
0.61429417 0.22664874 0.56027193
0.08077036 0.01474362 0.61896652
0.76907436 0.85811938 0.69491460
0.14838805 0.26976745 0.67436646
0.12030651 0.61304948 0.66121187
0.76373371 0.53048827 0.76140481
0.49704700 0.63169823 0.80183732
0.41058251 0.65070797 0.73791214
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94835820 0.85730966 14.26594861
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34604085 3.38024984 12.56256183
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23875676 5.74971572 14.46486625
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35279357 8.17459531 12.63324829
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91159797 1.20221396 14.45963368
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14499411 3.44529104 12.55755252
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94260098 6.40213926 15.26886393
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17309897 8.34443550 12.76624746
9.39742786 3.77270662 15.24606646
5.25458188 2.16478537 15.23424414
5.52768798 5.02094670 16.55670201
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94050242 1.81949110 12.94088465
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47987616 4.24495515 13.93257109
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90996867 3.96392506 12.03185131
2.57870011 0.69806233 8.34730206
1.46987279 0.69874804 14.92274198
0.11020612 1.42343886 7.87481402
8.73055749 2.25390994 15.42867491
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71977976 6.71509398 13.22401894
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65198024 9.20496789 13.85628049
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80303304 8.40717089 12.17132730
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98512814 5.23994796 15.91491313
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63641895 1.95717893 13.02964346
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97305532 4.18154603 13.72596238
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85783473 4.25247387 12.05038448
7.36774671 0.96360343 8.43014304
6.49240714 1.02833680 15.28244332
4.92636561 1.82553998 7.91693019
3.82561165 1.44392727 15.51885368
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13350556 6.99963894 13.72484909
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.61127590 9.54214134 13.92294067
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73267157 8.83763577 12.16321828
7.53745096 6.07474385 8.42896346
6.48598134 5.69136800 15.35821710
5.04256984 6.65375729 7.83013907
4.11630615 5.78983085 15.84364004
5.35048957 3.41201828 16.24422431
5.26955013 2.63600431 13.64712378
8.09641741 7.60556444 16.38718798
1.17675419 3.56983358 15.76671525
1.73094076 6.31113209 14.77035382
6.50603379 4.94790737 17.92653205
4.33495817 5.74467109 18.07081235
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
5.98587897 2.20853785 13.12587149
0.78705223 0.14366655 14.50094956
7.49410667 8.36178984 16.28023688
1.44594064 2.62870036 15.79884163
1.17230513 5.97375031 15.49066010
7.44206567 5.16924746 17.83794824
4.84338502 6.15546970 18.78518815
4.00084736 6.34070669 17.28756948
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1362 (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) : 0.4241291E+04 (-0.2386253E+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 = 46146.43001942
-Hartree energ DENC = -76252.87259006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38115720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00551909
eigenvalues EBANDS = -1925.71284055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4241.29118150 eV
energy without entropy = 4241.28566241 energy(sigma->0) = 4241.28934180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4664978E+04 (-0.4569059E+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 = 46146.43001942
-Hartree energ DENC = -76252.87259006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38115720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01833223
eigenvalues EBANDS = -6590.70348681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.68665162 eV
energy without entropy = -423.70498385 energy(sigma->0) = -423.69276236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183011E+03 (-0.5159947E+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 = 46146.43001942
-Hartree energ DENC = -76252.87259006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38115720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01402758
eigenvalues EBANDS = -7109.00027124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.98774069 eV
energy without entropy = -942.00176827 energy(sigma->0) = -941.99241655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1247697E+02 (-0.1242938E+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 = 46146.43001942
-Hartree energ DENC = -76252.87259006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38115720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01387530
eigenvalues EBANDS = -7121.47709051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.46471225 eV
energy without entropy = -954.47858755 energy(sigma->0) = -954.46933735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4117668E+00 (-0.4112118E+00)
number of electron 560.0000038 magnetization
augmentation part 51.8983429 magnetization
Broyden mixing:
rms(total) = 0.81147E+01 rms(broyden)= 0.81092E+01
rms(prec ) = 0.84268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -76252.87259006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38115720
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01379818
eigenvalues EBANDS = -7121.88878017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.87647903 eV
energy without entropy = -954.89027721 energy(sigma->0) = -954.88107842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080546E+03 (-0.4698542E+02)
number of electron 560.0000032 magnetization
augmentation part 42.2645342 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 = 46146.43001942
-Hartree energ DENC = -77568.39024019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.14930616
PAW double counting = 45848.70296372 -45452.05457737
entropy T*S EENTRO = 0.01227552
eigenvalues EBANDS = -5758.38882961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82191136 eV
energy without entropy = -846.83418688 energy(sigma->0) = -846.82600320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4923349E+00 (-0.1458443E+01)
number of electron 560.0000031 magnetization
augmentation part 41.5735049 magnetization
Broyden mixing:
rms(total) = 0.14560E+01 rms(broyden)= 0.14558E+01
rms(prec ) = 0.14848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -77787.90087026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.29003849
PAW double counting = 65410.24163280 -65013.28034581
entropy T*S EENTRO = 0.01261981
eigenvalues EBANDS = -5549.83984185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32957641 eV
energy without entropy = -846.34219622 energy(sigma->0) = -846.33378302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3752059E+00 (-0.9806576E-01)
number of electron 560.0000031 magnetization
augmentation part 41.7897876 magnetization
Broyden mixing:
rms(total) = 0.59563E+00 rms(broyden)= 0.59561E+00
rms(prec ) = 0.61423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0854 1.0854 2.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -77895.46531923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.20451239
PAW double counting = 75311.83672884 -74914.91669138
entropy T*S EENTRO = 0.02193682
eigenvalues EBANDS = -5445.78272831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95437046 eV
energy without entropy = -845.97630728 energy(sigma->0) = -845.96168274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9882594E-01 (-0.4381229E-01)
number of electron 560.0000032 magnetization
augmentation part 41.7134771 magnetization
Broyden mixing:
rms(total) = 0.97341E-01 rms(broyden)= 0.97141E-01
rms(prec ) = 0.11463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.5096 1.3146 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78036.14034237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15387853
PAW double counting = 83182.45891273 -82786.10172429
entropy T*S EENTRO = 0.06318756
eigenvalues EBANDS = -5310.43664709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85554452 eV
energy without entropy = -845.91873208 energy(sigma->0) = -845.87660704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.2631750E-02 (-0.1055462E-01)
number of electron 560.0000027 magnetization
augmentation part 41.6754776 magnetization
Broyden mixing:
rms(total) = 0.13947E+00 rms(broyden)= 0.13877E+00
rms(prec ) = 0.15723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
2.5100 1.5177 1.0370 1.0370 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78065.03429788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61926252
PAW double counting = 82755.99857285 -82359.60475752
entropy T*S EENTRO = 0.09412377
eigenvalues EBANDS = -5282.07827043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85817627 eV
energy without entropy = -845.95230004 energy(sigma->0) = -845.88955086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.3486215E-01 (-0.3046410E-02)
number of electron 560.0000030 magnetization
augmentation part 41.6769770 magnetization
Broyden mixing:
rms(total) = 0.94094E-01 rms(broyden)= 0.93952E-01
rms(prec ) = 0.11054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.5173 1.5644 1.0349 1.0349 0.3491 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78071.16210926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72460271
PAW double counting = 82605.26285204 -82208.83244086
entropy T*S EENTRO = 0.11781379
eigenvalues EBANDS = -5276.08122296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82331412 eV
energy without entropy = -845.94112791 energy(sigma->0) = -845.86258539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8091981E-02 (-0.1508674E-02)
number of electron 560.0000030 magnetization
augmentation part 41.6787855 magnetization
Broyden mixing:
rms(total) = 0.68682E-01 rms(broyden)= 0.68577E-01
rms(prec ) = 0.80299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.5391 1.6317 1.0283 1.0283 0.5337 0.5337 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78074.75538332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75783090
PAW double counting = 82565.99382790 -82169.54577148
entropy T*S EENTRO = 0.11938308
eigenvalues EBANDS = -5272.53229963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81522214 eV
energy without entropy = -845.93460522 energy(sigma->0) = -845.85501650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.6325913E-02 (-0.1980459E-02)
number of electron 560.0000030 magnetization
augmentation part 41.6833027 magnetization
Broyden mixing:
rms(total) = 0.41008E-01 rms(broyden)= 0.40887E-01
rms(prec ) = 0.53404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
2.5639 1.8795 1.0229 1.0229 0.7209 0.7209 0.3965 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78084.49675283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84221899
PAW double counting = 82480.87443270 -82084.38846019
entropy T*S EENTRO = 0.12238937
eigenvalues EBANDS = -5262.90991468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80889623 eV
energy without entropy = -845.93128560 energy(sigma->0) = -845.84969269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5026248E-02 (-0.1425263E-02)
number of electron 560.0000031 magnetization
augmentation part 41.6860385 magnetization
Broyden mixing:
rms(total) = 0.47176E-01 rms(broyden)= 0.46886E-01
rms(prec ) = 0.60004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
2.5532 1.8095 1.0251 1.0251 0.8986 0.8986 0.3975 0.3975 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78099.82159077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94520943
PAW double counting = 82327.97186516 -81931.43142448
entropy T*S EENTRO = 0.12840314
eigenvalues EBANDS = -5247.74352288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80386998 eV
energy without entropy = -845.93227312 energy(sigma->0) = -845.84667103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1252444E-02 (-0.2342633E-02)
number of electron 560.0000031 magnetization
augmentation part 41.6853380 magnetization
Broyden mixing:
rms(total) = 0.29084E-01 rms(broyden)= 0.28575E-01
rms(prec ) = 0.41039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.6668 2.4633 1.0718 1.0718 0.9221 0.9221 0.4933 0.4933 0.3862 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78102.56435408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95344353
PAW double counting = 82324.33485931 -81927.79358420
entropy T*S EENTRO = 0.12751837
eigenvalues EBANDS = -5245.00769087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80261754 eV
energy without entropy = -845.93013590 energy(sigma->0) = -845.84512366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2489172E-02 (-0.8527435E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6869623 magnetization
Broyden mixing:
rms(total) = 0.27207E-01 rms(broyden)= 0.26907E-01
rms(prec ) = 0.35892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
2.5157 2.5157 1.2540 1.2540 1.0630 1.0630 0.6408 0.6408 0.4183 0.4183
0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78120.85111954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05767496
PAW double counting = 82184.67620739 -81788.08328343
entropy T*S EENTRO = 0.13472117
eigenvalues EBANDS = -5226.88151933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80012836 eV
energy without entropy = -845.93484954 energy(sigma->0) = -845.84503542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7325032E-03 (-0.6540099E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6853088 magnetization
Broyden mixing:
rms(total) = 0.16948E-01 rms(broyden)= 0.16744E-01
rms(prec ) = 0.22451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.7936 2.5319 1.7385 1.2633 1.0565 1.0565 0.8071 0.6260 0.6260 0.4137
0.4137 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78128.76105998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08363365
PAW double counting = 82207.56379634 -81810.97097330
entropy T*S EENTRO = 0.13476007
eigenvalues EBANDS = -5218.99820806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80086087 eV
energy without entropy = -845.93562094 energy(sigma->0) = -845.84578089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2829658E-02 (-0.4157775E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6858511 magnetization
Broyden mixing:
rms(total) = 0.10098E-01 rms(broyden)= 0.99627E-02
rms(prec ) = 0.14039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
3.2641 2.5534 2.1824 1.0443 1.0443 1.0438 1.0438 0.8244 0.5680 0.5680
0.4024 0.4024 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78141.01104787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11975232
PAW double counting = 82221.82761121 -81825.22118082
entropy T*S EENTRO = 0.13839505
eigenvalues EBANDS = -5206.80441082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80369052 eV
energy without entropy = -845.94208558 energy(sigma->0) = -845.84982221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2671609E-02 (-0.1912523E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6865778 magnetization
Broyden mixing:
rms(total) = 0.73504E-02 rms(broyden)= 0.73336E-02
rms(prec ) = 0.94400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
3.6591 2.5985 1.9345 1.2822 1.2822 1.0273 1.0002 1.0002 0.5722 0.5722
0.5545 0.4049 0.4049 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78147.18378734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13259981
PAW double counting = 82234.05287112 -81837.44459304
entropy T*S EENTRO = 0.13947293
eigenvalues EBANDS = -5200.65011601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80636213 eV
energy without entropy = -845.94583506 energy(sigma->0) = -845.85285311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1956899E-02 (-0.8107046E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6856756 magnetization
Broyden mixing:
rms(total) = 0.78427E-02 rms(broyden)= 0.77934E-02
rms(prec ) = 0.10266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
3.8957 2.6388 2.2013 1.1906 1.1468 1.1468 0.9820 0.9820 0.6480 0.6480
0.5830 0.5830 0.4056 0.4056 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78150.38723392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14293833
PAW double counting = 82234.30093179 -81837.69417445
entropy T*S EENTRO = 0.13975427
eigenvalues EBANDS = -5197.45772547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80831903 eV
energy without entropy = -845.94807330 energy(sigma->0) = -845.85490379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1181097E-02 (-0.2753597E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6854361 magnetization
Broyden mixing:
rms(total) = 0.40054E-02 rms(broyden)= 0.39886E-02
rms(prec ) = 0.52506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
4.3967 2.7142 2.3900 1.3169 1.3169 1.0500 1.0500 0.9609 0.9609 0.6722
0.6722 0.5888 0.5888 0.4050 0.4050 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78152.32103249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14533042
PAW double counting = 82248.29623850 -81851.69084790
entropy T*S EENTRO = 0.13951417
eigenvalues EBANDS = -5195.52589323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80950013 eV
energy without entropy = -845.94901430 energy(sigma->0) = -845.85600485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1437229E-02 (-0.1923095E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6852092 magnetization
Broyden mixing:
rms(total) = 0.34998E-02 rms(broyden)= 0.34844E-02
rms(prec ) = 0.42973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
5.0641 2.7266 2.4261 1.5872 1.5872 1.0590 1.0590 0.8794 0.8794 0.8306
0.8306 0.5845 0.5845 0.6213 0.4051 0.4051 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78154.74719965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14938924
PAW double counting = 82259.39236009 -81862.78846475
entropy T*S EENTRO = 0.13968309
eigenvalues EBANDS = -5193.10389579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81093736 eV
energy without entropy = -845.95062045 energy(sigma->0) = -845.85749839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.1034033E-02 (-0.1044194E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6851388 magnetization
Broyden mixing:
rms(total) = 0.15927E-02 rms(broyden)= 0.15593E-02
rms(prec ) = 0.21409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
6.0753 2.9040 2.4915 1.6889 1.2667 1.2667 1.0355 1.0355 0.9502 0.9502
0.7513 0.7513 0.5837 0.5837 0.5774 0.4052 0.4052 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78156.39496404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15182481
PAW double counting = 82261.25369951 -81864.65074718
entropy T*S EENTRO = 0.13987950
eigenvalues EBANDS = -5191.45885439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81197139 eV
energy without entropy = -845.95185089 energy(sigma->0) = -845.85859789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.5365244E-03 (-0.4246710E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6849671 magnetization
Broyden mixing:
rms(total) = 0.11593E-02 rms(broyden)= 0.11571E-02
rms(prec ) = 0.14009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
6.4857 2.7783 2.4943 1.7646 1.7646 1.2863 0.9424 0.9424 0.9884 0.9516
0.9516 0.7425 0.7425 0.5830 0.5830 0.5760 0.4052 0.4052 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78157.19113412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15224464
PAW double counting = 82263.61597411 -81867.01458594
entropy T*S EENTRO = 0.13977521
eigenvalues EBANDS = -5190.66197222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81250792 eV
energy without entropy = -845.95228312 energy(sigma->0) = -845.85909965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2631177E-03 (-0.1996178E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6850057 magnetization
Broyden mixing:
rms(total) = 0.93398E-03 rms(broyden)= 0.93243E-03
rms(prec ) = 0.10965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
6.8399 2.9007 2.4832 1.9615 1.9615 1.1878 1.0396 0.9066 0.9066 0.9433
0.9433 0.7949 0.7949 0.7716 0.5841 0.5841 0.5635 0.4052 0.4052 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78157.60427462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15294178
PAW double counting = 82260.99056659 -81864.38907062
entropy T*S EENTRO = 0.13982150
eigenvalues EBANDS = -5190.24994608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81277103 eV
energy without entropy = -845.95259254 energy(sigma->0) = -845.85937820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1403137E-03 (-0.7631557E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6850133 magnetization
Broyden mixing:
rms(total) = 0.52605E-03 rms(broyden)= 0.52418E-03
rms(prec ) = 0.64162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
7.2604 3.2833 2.5487 2.4420 1.7510 1.2309 1.2309 1.0557 1.0557 1.0824
1.0824 0.8043 0.8043 0.7743 0.7743 0.5843 0.5843 0.5654 0.4052 0.4052
0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78157.72813049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15259777
PAW double counting = 82260.12361522 -81863.52242086
entropy T*S EENTRO = 0.13976876
eigenvalues EBANDS = -5190.12553216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81291135 eV
energy without entropy = -845.95268011 energy(sigma->0) = -845.85950093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9612760E-04 (-0.9491685E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6850211 magnetization
Broyden mixing:
rms(total) = 0.40333E-03 rms(broyden)= 0.40278E-03
rms(prec ) = 0.46266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
7.7589 3.8335 2.7079 2.4003 2.0707 1.3025 1.3025 1.0353 1.0353 1.0237
1.0237 0.8102 0.8102 0.8512 0.8512 0.7621 0.5840 0.5840 0.4052 0.4052
0.5615 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78157.82548416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15264077
PAW double counting = 82259.74633328 -81863.14514264
entropy T*S EENTRO = 0.13968846
eigenvalues EBANDS = -5190.02823359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81300747 eV
energy without entropy = -845.95269594 energy(sigma->0) = -845.85957030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2678890E-04 (-0.4793171E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6850223 magnetization
Broyden mixing:
rms(total) = 0.30915E-03 rms(broyden)= 0.30869E-03
rms(prec ) = 0.33950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
7.9403 4.0992 2.7683 2.4556 2.0742 1.3941 1.3941 1.0622 1.0622 1.0316
1.0316 0.8246 0.8246 0.8533 0.8533 0.5840 0.5840 0.6964 0.6964 0.4052
0.4052 0.5623 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78157.83237440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15272231
PAW double counting = 82259.75511343 -81863.15392173
entropy T*S EENTRO = 0.13963712
eigenvalues EBANDS = -5190.02140141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81303426 eV
energy without entropy = -845.95267139 energy(sigma->0) = -845.85957997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6144735E-05 (-0.1729356E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6850223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46146.43001942
-Hartree energ DENC = -78157.82080808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15273207
PAW double counting = 82259.70121607 -81863.09999623
entropy T*S EENTRO = 0.13962095
eigenvalues EBANDS = -5190.03299561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81304041 eV
energy without entropy = -845.95266136 energy(sigma->0) = -845.85958073
--------------------------------------------------------------------------------------------------------
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 -90.0776 2 -90.0845 3 -90.0684 4 -89.8588 5 -89.9019
6 -90.0578 7 -90.2163 8 -89.9775 9 -90.0236 10 -89.8275
11 -89.8594 12 -90.2340 13 -90.0553 14 -90.1136 15 -90.2195
16 -90.0399 17 -91.0168 18 -89.8626 19 -90.1976 20 -90.0182
21 -90.2953 22 -89.9986 23 -89.9421 24 -90.4827 25 -89.8641
26 -90.3574 27 -90.0285 28 -91.0710 29 -90.6353 30 -90.4481
31 -90.6240 32 -75.4097 33 -76.1040 34 -75.9502 35 -75.9624
36 -76.4075 37 -75.9069 38 -75.9383 39 -75.6522 40 -75.9297
41 -76.1048 42 -75.9509 43 -75.6429 44 -75.9514 45 -76.2348
46 -75.9224 47 -76.5976 48 -75.3887 49 -75.8439 50 -75.8991
51 -75.9070 52 -76.3965 53 -75.9960 54 -75.9626 55 -76.0799
56 -75.9351 57 -76.1165 58 -75.9464 59 -76.1546 60 -75.8834
61 -75.8326 62 -76.4010 63 -75.3981 64 -76.2842 65 -75.9042
66 -76.7626 67 -76.4395 68 -76.2053 69 -75.8880 70 -76.4465
71 -75.9438 72 -76.1915 73 -75.9388 74 -76.3630 75 -76.0049
76 -76.5530 77 -76.0519 78 -76.1829 79 -75.3928 80 -75.8808
81 -75.8730 82 -76.3688 83 -76.4451 84 -75.9970 85 -75.9298
86 -76.7783 87 -75.9510 88 -76.3517 89 -75.9489 90 -76.2890
91 -75.9109 92 -75.8167 93 -75.9372 94 -75.8359 95 -76.1764
96 -76.3277 97 -76.1738 98 -76.2215 99 -75.7519 100 -75.7046
101 -77.1656 102 -38.8919 103 -40.6393 104 -38.9035 105 -40.6233
106 -38.8747 107 -40.6652 108 -38.8902 109 -40.6738 110 -40.2695
111 -40.2461 112 -40.4719 113 -40.1082 114 -39.9125 115 -40.0274
116 -40.9417 117 -39.8806
E-fermi : -2.2411 XC(G=0): -6.1287 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2560 2.00000
2 -22.0150 2.00000
3 -21.6740 2.00000
4 -21.6418 2.00000
5 -21.4994 2.00000
6 -21.4716 2.00000
7 -21.3882 2.00000
8 -21.3420 2.00000
9 -21.2877 2.00000
10 -21.2562 2.00000
11 -21.2455 2.00000
12 -21.2104 2.00000
13 -21.2017 2.00000
14 -21.1530 2.00000
15 -21.0479 2.00000
16 -20.9795 2.00000
17 -20.9306 2.00000
18 -20.9053 2.00000
19 -20.8758 2.00000
20 -20.7916 2.00000
21 -20.7304 2.00000
22 -20.7150 2.00000
23 -20.7064 2.00000
24 -20.6903 2.00000
25 -20.6107 2.00000
26 -20.5619 2.00000
27 -20.4798 2.00000
28 -20.4284 2.00000
29 -20.3718 2.00000
30 -20.3410 2.00000
31 -20.3024 2.00000
32 -20.2473 2.00000
33 -20.2304 2.00000
34 -20.2269 2.00000
35 -20.1937 2.00000
36 -20.1163 2.00000
37 -20.1045 2.00000
38 -20.0564 2.00000
39 -20.0420 2.00000
40 -19.9976 2.00000
41 -19.9850 2.00000
42 -19.9454 2.00000
43 -19.8978 2.00000
44 -19.8900 2.00000
45 -19.8614 2.00000
46 -19.8073 2.00000
47 -19.7998 2.00000
48 -19.7860 2.00000
49 -19.7435 2.00000
50 -19.7298 2.00000
51 -19.7177 2.00000
52 -19.6834 2.00000
53 -19.6732 2.00000
54 -19.6512 2.00000
55 -19.6359 2.00000
56 -19.6202 2.00000
57 -19.6153 2.00000
58 -19.6007 2.00000
59 -19.5804 2.00000
60 -19.5729 2.00000
61 -19.5638 2.00000
62 -19.5605 2.00000
63 -19.5525 2.00000
64 -19.5369 2.00000
65 -19.5295 2.00000
66 -19.5069 2.00000
67 -19.4950 2.00000
68 -19.4817 2.00000
69 -19.4235 2.00000
70 -19.2298 2.00000
71 -11.5203 2.00000
72 -11.1205 2.00000
73 -11.0065 2.00000
74 -10.9599 2.00000
75 -10.7253 2.00000
76 -10.7185 2.00000
77 -10.6947 2.00000
78 -10.6556 2.00000
79 -10.6260 2.00000
80 -10.5759 2.00000
81 -10.3627 2.00000
82 -10.2216 2.00000
83 -9.9077 2.00000
84 -9.8906 2.00000
85 -9.8472 2.00000
86 -9.7722 2.00000
87 -9.7627 2.00000
88 -9.7138 2.00000
89 -9.6501 2.00000
90 -9.6130 2.00000
91 -9.5138 2.00000
92 -9.5069 2.00000
93 -9.2859 2.00000
94 -8.9674 2.00000
95 -8.8896 2.00000
96 -8.8417 2.00000
97 -8.7479 2.00000
98 -8.7324 2.00000
99 -8.6739 2.00000
100 -8.6295 2.00000
101 -8.5438 2.00000
102 -8.5086 2.00000
103 -8.4612 2.00000
104 -8.3457 2.00000
105 -8.3328 2.00000
106 -8.2751 2.00000
107 -8.1969 2.00000
108 -8.1087 2.00000
109 -8.0279 2.00000
110 -7.9730 2.00000
111 -7.9566 2.00000
112 -7.9449 2.00000
113 -7.9219 2.00000
114 -7.8996 2.00000
115 -7.8218 2.00000
116 -7.8153 2.00000
117 -7.7898 2.00000
118 -7.7616 2.00000
119 -7.7442 2.00000
120 -7.7256 2.00000
121 -7.7112 2.00000
122 -7.6685 2.00000
123 -7.6359 2.00000
124 -7.6145 2.00000
125 -7.5764 2.00000
126 -7.5435 2.00000
127 -7.5033 2.00000
128 -7.4851 2.00000
129 -7.4659 2.00000
130 -7.4166 2.00000
131 -7.3732 2.00000
132 -7.3350 2.00000
133 -7.3023 2.00000
134 -7.2905 2.00000
135 -7.2648 2.00000
136 -7.1952 2.00000
137 -7.1311 2.00000
138 -7.0573 2.00000
139 -6.9688 2.00000
140 -6.9042 2.00000
141 -6.7643 2.00000
142 -6.4290 2.00000
143 -6.0696 2.00000
144 -5.8957 2.00000
145 -5.8145 2.00000
146 -5.6780 2.00000
147 -5.6411 2.00000
148 -5.6003 2.00000
149 -5.5205 2.00000
150 -5.5002 2.00000
151 -5.4448 2.00000
152 -5.4055 2.00000
153 -5.3772 2.00000
154 -5.3421 2.00000
155 -5.2996 2.00000
156 -5.2855 2.00000
157 -5.2803 2.00000
158 -5.2698 2.00000
159 -5.2400 2.00000
160 -5.2308 2.00000
161 -5.1939 2.00000
162 -5.1886 2.00000
163 -5.1512 2.00000
164 -5.1197 2.00000
165 -5.0843 2.00000
166 -5.0715 2.00000
167 -5.0459 2.00000
168 -5.0058 2.00000
169 -4.9252 2.00000
170 -4.9122 2.00000
171 -4.8880 2.00000
172 -4.8593 2.00000
173 -4.8429 2.00000
174 -4.8359 2.00000
175 -4.8059 2.00000
176 -4.7835 2.00000
177 -4.7813 2.00000
178 -4.7232 2.00000
179 -4.6991 2.00000
180 -4.6785 2.00000
181 -4.6628 2.00000
182 -4.6410 2.00000
183 -4.6207 2.00000
184 -4.6075 2.00000
185 -4.5806 2.00000
186 -4.5441 2.00000
187 -4.5358 2.00000
188 -4.5076 2.00000
189 -4.5019 2.00000
190 -4.4796 2.00000
191 -4.4602 2.00000
192 -4.4493 2.00000
193 -4.4328 2.00000
194 -4.3960 2.00000
195 -4.3787 2.00000
196 -4.3548 2.00000
197 -4.3504 2.00000
198 -4.3255 2.00000
199 -4.2736 2.00000
200 -4.2561 2.00000
201 -4.2397 2.00000
202 -4.2228 2.00000
203 -4.1857 2.00000
204 -4.1551 2.00000
205 -4.1280 2.00000
206 -4.1134 2.00000
207 -4.0991 2.00000
208 -4.0781 2.00000
209 -4.0604 2.00000
210 -4.0538 2.00000
211 -4.0247 2.00000
212 -3.9948 2.00000
213 -3.9811 2.00000
214 -3.9238 2.00000
215 -3.8885 2.00000
216 -3.8624 2.00000
217 -3.8499 2.00000
218 -3.8273 2.00000
219 -3.8161 2.00000
220 -3.7765 2.00000
221 -3.7574 2.00000
222 -3.7406 2.00000
223 -3.7314 2.00000
224 -3.7027 2.00000
225 -3.6661 2.00000
226 -3.6231 2.00000
227 -3.6093 2.00000
228 -3.5994 2.00000
229 -3.5799 2.00000
230 -3.5645 2.00000
231 -3.5574 2.00000
232 -3.5359 2.00000
233 -3.5323 2.00000
234 -3.5100 2.00000
235 -3.4960 2.00000
236 -3.4562 2.00000
237 -3.4298 2.00000
238 -3.3745 2.00000
239 -3.3666 2.00000
240 -3.3504 2.00000
241 -3.3276 2.00000
242 -3.3153 2.00000
243 -3.2990 2.00000
244 -3.2666 2.00000
245 -3.2337 2.00000
246 -3.2106 2.00000
247 -3.1934 2.00000
248 -3.1685 2.00000
249 -3.1286 2.00000
250 -3.1234 2.00000
251 -3.1012 2.00000
252 -3.0800 2.00000
253 -3.0711 2.00000
254 -3.0693 2.00000
255 -3.0262 2.00000
256 -2.9937 2.00000
257 -2.9535 2.00001
258 -2.9458 2.00001
259 -2.9160 2.00002
260 -2.9132 2.00002
261 -2.8960 2.00004
262 -2.8887 2.00005
263 -2.8553 2.00012
264 -2.8427 2.00018
265 -2.8201 2.00033
266 -2.8163 2.00037
267 -2.7485 2.00196
268 -2.6978 2.00577
269 -2.6738 2.00910
270 -2.6302 2.01898
271 -2.6119 2.02487
272 -2.5500 2.05127
273 -2.4967 2.07010
274 -2.4822 2.07080
275 -2.4500 2.05829
276 -2.4406 2.04977
277 -2.3980 1.97201
278 -2.3862 1.93694
279 -2.3378 1.72175
280 -2.3338 1.69885
281 2.6308 -0.00000
282 3.1586 0.00000
283 3.5951 0.00000
284 3.9570 0.00000
285 4.4142 0.00000
286 4.4417 0.00000
287 4.4935 0.00000
288 4.5718 0.00000
289 4.6515 0.00000
290 4.8194 0.00000
291 4.9567 0.00000
292 5.0214 0.00000
293 5.1509 0.00000
294 5.2515 0.00000
295 5.3255 0.00000
296 5.3612 0.00000
297 5.4136 0.00000
298 5.4744 0.00000
299 5.5417 0.00000
300 5.5581 0.00000
301 5.6045 0.00000
302 5.6667 0.00000
303 5.7665 0.00000
304 5.8394 0.00000
305 5.8722 0.00000
306 5.8802 0.00000
307 5.9684 0.00000
308 6.0013 0.00000
309 6.0850 0.00000
310 6.1436 0.00000
311 6.2588 0.00000
312 6.2728 0.00000
313 6.3339 0.00000
314 6.3850 0.00000
315 6.4090 0.00000
316 6.4656 0.00000
317 6.4900 0.00000
318 6.5034 0.00000
319 6.5359 0.00000
320 6.5610 0.00000
321 6.6105 0.00000
322 6.6409 0.00000
323 6.6612 0.00000
324 6.6673 0.00000
325 6.7000 0.00000
326 6.7471 0.00000
327 6.8127 0.00000
328 6.8143 0.00000
329 6.8308 0.00000
330 6.8892 0.00000
331 6.9074 0.00000
332 6.9418 0.00000
333 6.9645 0.00000
334 6.9989 0.00000
335 7.0425 0.00000
336 7.0659 0.00000
337 7.0790 0.00000
338 7.1063 0.00000
339 7.1278 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2378 2.00000
2 -22.0173 2.00000
3 -21.7389 2.00000
4 -21.5783 2.00000
5 -21.4978 2.00000
6 -21.4196 2.00000
7 -21.4084 2.00000
8 -21.4007 2.00000
9 -21.3141 2.00000
10 -21.2436 2.00000
11 -21.1982 2.00000
12 -21.1735 2.00000
13 -21.1714 2.00000
14 -21.1276 2.00000
15 -21.1034 2.00000
16 -21.0773 2.00000
17 -21.0332 2.00000
18 -20.9834 2.00000
19 -20.9069 2.00000
20 -20.7603 2.00000
21 -20.7152 2.00000
22 -20.6813 2.00000
23 -20.6653 2.00000
24 -20.6448 2.00000
25 -20.5290 2.00000
26 -20.4774 2.00000
27 -20.4571 2.00000
28 -20.4454 2.00000
29 -20.4086 2.00000
30 -20.3914 2.00000
31 -20.3262 2.00000
32 -20.2710 2.00000
33 -20.2331 2.00000
34 -20.1588 2.00000
35 -20.1324 2.00000
36 -20.1158 2.00000
37 -20.0940 2.00000
38 -20.0507 2.00000
39 -20.0359 2.00000
40 -20.0295 2.00000
41 -19.9630 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 57650.46736 57465.09734-68969.32324 -18.12399 359.37392 -106.75867
Hartree 67708.89342 67261.38698-56812.48168 28.88150 383.33727 -51.93607
E(xc) -2611.03695 -2609.52416 -2610.77003 0.76258 -0.17289 -0.41083
Local ************************117879.20035 11.13241 -757.65331 126.67303
n-local -802.77526 -796.29886 -782.41365 -10.57124 -3.56727 0.70817
augment 336.22492 331.47995 329.91137 -0.12418 1.36258 1.93471
Kinetic 10545.28587 10468.37985 10439.80892 -3.11010 20.28558 29.83257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7970780 -24.8269643 -42.4707742 8.8469829 2.9658800 0.0429111
in kB -11.3777133 -17.8814134 -30.5892199 6.3719654 2.1361502 0.0309063
external PRESSURE = -19.9494489 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.200E+02 0.112E+03 -.348E+03 0.101E+02 -.126E+03 0.329E+03 0.991E+01 0.148E+02 0.191E+02 -.113E-03 -.131E-03 -.958E-03
-.577E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.168E+02 -.106E-03 -.503E-03 0.111E-02
-.788E+02 -.453E+02 0.117E+03 0.969E+02 0.568E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 -.410E-03 -.842E-03 -.129E-02
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.712E+01 0.123E+02 -.158E+02 -.581E-03 -.623E-03 -.292E-03
-.746E+02 -.108E+03 -.493E+03 0.843E+02 0.132E+03 0.487E+03 -.972E+01 -.240E+02 0.606E+01 -.479E-03 -.471E-03 -.330E-03
-.233E-02 0.701E+02 0.696E+03 0.418E+00 -.869E+02 -.700E+03 -.326E+00 0.168E+02 0.343E+01 0.259E-03 -.611E-03 0.578E-03
0.741E+01 0.621E+02 -.128E+03 -.117E+02 -.782E+02 0.113E+03 0.539E+01 0.157E+02 0.124E+02 -.112E-02 -.710E-03 -.930E-03
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.509E+01 -.328E-03 -.676E-03 0.880E-03
-.106E+02 -.145E+03 -.320E+03 0.331E+01 0.167E+03 0.333E+03 0.727E+01 -.211E+02 -.136E+02 -.303E-04 -.318E-03 -.127E-02
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.822E-03 0.952E-04 -.735E-03
0.994E+01 0.208E+03 -.909E+03 -.161E+02 -.230E+03 0.925E+03 0.607E+01 0.224E+02 -.161E+02 0.270E-03 0.425E-03 -.642E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.901E+01 0.265E-03 -.464E-03 -.592E-03
0.736E+02 0.129E+03 -.998E+03 -.855E+02 -.132E+03 0.103E+04 0.120E+02 0.327E+01 -.297E+02 0.454E-04 0.536E-03 0.219E-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 -.302E-03 -.446E-03 0.163E-02
0.456E+02 -.590E+02 -.110E+03 -.567E+02 0.712E+02 0.125E+03 0.109E+02 -.122E+02 -.153E+02 0.184E-03 0.364E-04 -.135E-02
0.623E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.278E-03 0.515E-03 0.300E-03
-.239E+02 0.516E+01 -.492E+03 0.262E+02 -.206E+02 0.482E+03 -.220E+01 0.154E+02 0.107E+02 -.247E-03 0.178E-03 -.842E-03
-.552E+02 0.820E+02 0.857E+03 0.508E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.478E-04 0.841E-03 0.143E-02
-.606E+02 -.364E+02 0.812E+02 0.757E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.405E-03 0.770E-03 -.122E-02
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.443E-03 0.810E-03 -.118E-03
-.106E+03 0.608E+02 -.651E+03 0.124E+03 -.690E+02 0.658E+03 -.181E+02 0.809E+01 -.769E+01 -.382E-03 0.357E-03 -.789E-03
0.449E+01 0.490E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.165E+00 0.151E+02 0.362E+01 0.320E-03 0.793E-03 0.355E-03
0.438E+02 0.630E+02 -.181E+03 -.576E+02 -.769E+02 0.166E+03 0.130E+02 0.143E+02 0.174E+02 -.773E-03 0.661E-03 -.996E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.266E-03 0.472E-03 0.840E-03
0.240E+02 0.161E+02 -.389E+03 -.343E+02 -.978E+01 0.401E+03 0.102E+02 -.629E+01 -.121E+02 -.140E-03 0.382E-03 -.142E-02
-.364E+02 0.227E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.977E+01 0.740E+01 -.144E+02 -.104E-02 0.198E-03 -.690E-03
0.247E+02 -.981E+02 -.630E+03 -.389E+02 0.958E+02 0.610E+03 0.144E+02 0.222E+01 0.199E+02 0.825E-03 -.546E-03 -.399E-04
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.113E+02 0.835E-04 0.456E-03 -.569E-03
0.919E+02 -.162E+03 -.804E+03 -.944E+02 0.170E+03 0.816E+03 0.275E+01 -.877E+01 -.115E+02 0.129E-04 -.536E-03 0.394E-03
0.173E+02 0.112E+03 -.930E+03 -.188E+02 -.116E+03 0.946E+03 0.159E+01 0.384E+01 -.158E+02 0.142E-03 -.520E-03 0.714E-03
-.296E+01 0.474E+01 -.485E+03 -.181E+02 0.190E+02 0.477E+03 0.211E+02 -.238E+02 0.823E+01 0.580E-03 -.337E-03 -.786E-03
-.892E+02 -.166E+03 -.945E+03 0.117E+03 0.159E+03 0.972E+03 -.275E+02 0.695E+01 -.272E+02 0.285E-03 -.257E-03 -.222E-03
-.891E+02 0.795E+01 -.922E+03 0.111E+03 0.232E+02 0.933E+03 -.217E+02 -.312E+02 -.105E+02 -.254E-03 -.317E-03 0.811E-03
0.981E+02 -.157E+03 -.719E+03 -.106E+03 0.183E+03 0.695E+03 0.838E+01 -.253E+02 0.234E+02 -.564E-03 -.112E-03 -.910E-04
-.993E+02 0.361E+02 -.924E+03 0.782E+02 -.477E+02 0.952E+03 0.214E+02 0.117E+02 -.284E+02 0.188E-03 -.829E-03 0.670E-03
0.160E+03 -.614E+02 -.867E+03 -.178E+03 0.289E+02 0.867E+03 0.168E+02 0.325E+02 -.119E+01 -.360E-03 -.136E-02 0.110E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.313E-05 -.145E-03 0.490E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.626E-04 -.151E-03 0.103E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.576E-04 -.926E-04 0.131E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.743E-04 0.163E-03 0.115E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.123E-03 -.277E-03 0.133E-03
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.423E-04 -.108E-03 0.654E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.768E-04 -.103E-03 0.240E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.551E-04 0.159E-03 0.145E-03
-.324E+02 0.415E+02 -.289E+02 0.380E+02 -.449E+02 0.246E+02 -.560E+01 0.330E+01 0.433E+01 0.969E-04 -.637E-04 -.231E-03
0.464E+02 0.549E+02 -.955E+02 -.523E+02 -.596E+02 0.922E+02 0.584E+01 0.466E+01 0.335E+01 -.102E-04 0.120E-03 -.399E-04
0.475E+02 -.764E+02 -.144E+03 -.525E+02 0.829E+02 0.143E+03 0.502E+01 -.652E+01 0.670E+00 0.154E-03 -.114E-03 -.425E-04
-.240E+02 0.754E+02 -.161E+03 0.264E+02 -.832E+02 0.161E+03 -.242E+01 0.777E+01 -.382E+00 -.590E-04 0.102E-03 0.980E-04
0.369E+02 -.251E+01 -.194E+03 -.417E+02 -.305E+00 0.200E+03 0.493E+01 0.272E+01 -.609E+01 -.111E-03 -.105E-03 0.876E-04
-.937E+02 -.172E+02 -.146E+03 0.102E+03 0.191E+02 0.145E+03 -.823E+01 -.192E+01 0.509E+00 0.414E-04 -.145E-03 0.108E-03
-.274E+02 -.538E+02 -.181E+03 0.321E+02 0.574E+02 0.187E+03 -.451E+01 -.335E+01 -.645E+01 -.949E-04 -.206E-03 0.462E-04
0.473E+02 -.780E+02 -.113E+03 -.498E+02 0.812E+02 0.109E+03 0.222E+01 -.342E+01 0.470E+01 -.101E-04 -.134E-03 0.285E-03
-----------------------------------------------------------------------------------------------
-.112E+03 -.877E+02 0.781E+02 0.426E-12 -.568E-13 -.568E-12 0.112E+03 0.878E+02 -.780E+02 0.675E-03 -.463E-02 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.020688 0.075171 -0.005810
3.61639 1.20186 7.19583 -0.073278 -0.050648 -0.004720
2.94836 0.85731 14.26595 0.008635 0.027893 -0.062161
0.95336 3.86737 3.50655 -0.034674 0.003423 0.087385
0.88511 3.71588 10.83686 -0.161273 0.408966 -0.732758
3.39957 3.60760 5.35624 0.011071 0.011617 0.047390
3.34604 3.38025 12.56256 -0.011847 -0.088117 0.029548
1.23036 6.14443 8.94875 -0.074632 -0.158323 0.114141
3.67381 6.07690 7.18436 -0.012462 0.007273 0.110782
3.23876 5.74972 14.46487 -0.129211 0.149826 -0.075891
1.08088 8.72505 3.43409 0.002235 -0.007843 0.088047
0.83505 8.52989 10.86021 0.402626 -0.191537 -0.050553
3.47900 8.48857 5.35309 -0.000607 -0.051344 0.077637
3.35279 8.17460 12.63325 -0.005646 -0.062176 -0.012697
6.06295 1.68164 9.06016 0.067781 -0.079467 -0.260445
8.44711 0.95776 7.22042 0.089869 -0.007125 -0.049677
7.91160 1.20221 14.45963 -0.098806 0.011326 0.061650
5.78885 3.58967 3.47989 0.011134 0.011110 0.061543
5.82152 4.13223 10.79981 -0.225324 0.876085 -0.306010
8.22723 3.38064 5.37634 0.033546 0.020223 0.086296
8.14499 3.44529 12.55755 0.038778 -0.007167 -0.028686
6.13485 6.60862 9.02305 -0.030815 -0.079991 0.067418
8.50944 5.88563 7.14719 0.044753 0.034356 0.078290
7.94260 6.40214 15.26886 -0.075204 0.014363 0.108778
5.86005 8.46696 3.45793 0.007219 0.019925 0.084528
5.72428 9.00627 10.85230 0.359129 -0.674448 0.498979
8.32562 8.27961 5.30484 0.009129 -0.020068 0.100490
8.17310 8.34444 12.76625 0.009544 -0.029481 0.022789
9.39743 3.77271 15.24607 0.026190 0.080769 0.011424
5.25458 2.16479 15.23424 0.035737 -0.019848 -0.000276
5.52769 5.02095 16.55670 -0.259933 0.076341 -0.218442
0.67119 0.16173 2.42132 -0.005709 -0.013979 -0.035813
0.76780 0.29346 10.27278 -0.107287 -0.023052 -0.002496
2.91128 2.35946 6.28834 0.000947 0.031076 -0.009446
2.94050 1.81949 12.94088 -0.032814 0.022229 -0.152810
1.47831 2.63152 2.52086 0.013777 0.004266 -0.044134
1.49556 2.70844 9.72226 -0.030472 -0.131566 -0.038001
4.04844 4.78404 6.27610 0.015457 -0.105389 -0.057652
3.47988 4.24496 13.93257 -0.063528 0.139411 0.062805
4.50654 3.02370 4.31286 0.056153 -0.024824 -0.041222
4.34341 3.66693 11.26079 -0.439389 -0.666796 1.116323
2.14386 4.25717 4.55451 -0.071042 0.019364 -0.046890
1.90997 3.96393 12.03185 0.000682 -0.036448 0.053133
2.57870 0.69806 8.34730 0.036199 -0.002387 -0.020267
1.46987 0.69875 14.92274 -0.157106 0.005315 0.087217
0.11021 1.42344 7.87481 -0.028329 0.020949 -0.017885
8.73056 2.25391 15.42867 0.046920 0.011130 0.038783
0.46855 5.08377 2.57039 0.013605 -0.003259 -0.020842
0.66453 5.14960 10.10374 -0.271145 0.133649 -0.382123
2.97805 7.24526 6.28421 -0.020014 0.083046 -0.063006
3.71978 6.71509 13.22402 -0.006474 -0.132979 0.024195
1.58928 7.44464 2.49881 0.009862 -0.013724 -0.037642
1.37728 7.59736 9.65529 -0.049002 0.116379 0.040577
4.08337 9.68223 6.28579 0.018524 -0.054712 -0.030479
3.65198 9.20497 13.85628 0.056095 -0.114383 -0.063740
4.61780 7.90053 4.34818 0.052186 0.007963 -0.036554
4.25961 8.49336 11.33067 0.241473 0.064207 -0.170003
2.24916 9.12422 4.50229 -0.064597 0.024772 -0.046773
1.80303 8.40717 12.17133 0.005267 -0.017598 0.033596
2.67365 5.63953 8.39714 0.047729 0.019662 -0.059626
0.25361 6.27231 7.66067 -0.002462 0.047195 -0.063524
8.98513 5.23995 15.91491 -0.036738 0.108846 0.022565
5.41072 9.63904 2.44869 0.023287 -0.016037 -0.030630
5.58200 0.79556 10.34351 0.071168 -0.054221 0.272921
7.93904 1.91280 6.00913 -0.028656 0.055325 -0.016392
7.63642 1.95718 13.02964 -0.008813 0.087074 -0.020387
6.31234 2.32119 2.53686 -0.011024 -0.006608 -0.034086
6.39338 3.17739 9.61049 0.064434 -0.045462 0.217875
8.53974 4.34863 6.64330 -0.021281 -0.110334 -0.087020
8.97306 4.18155 13.72596 -0.011146 -0.014073 -0.033796
9.47558 3.22251 4.35528 0.089961 -0.019748 -0.076041
9.19630 3.19497 11.41241 1.119464 -0.320369 -1.738625
6.95325 3.96298 4.55802 -0.068784 0.017390 -0.048707
6.85783 4.25247 12.05038 -0.002738 0.021991 0.036413
7.36775 0.96360 8.43014 -0.113951 0.030725 0.089102
6.49241 1.02834 15.28244 -0.102458 0.054569 -0.013980
4.92637 1.82554 7.91693 0.057044 0.019217 0.074942
3.82561 1.44393 15.51885 0.029625 0.061989 -0.010076
5.37401 4.77851 2.47698 0.012206 0.009725 -0.046658
5.70209 5.65574 10.26315 -0.208768 0.026346 -0.301367
8.02405 6.79255 5.89061 -0.025592 0.077809 -0.063434
8.13351 6.99964 13.72485 0.031531 0.025730 0.107238
6.35244 7.18407 2.51896 0.015499 0.002676 -0.035053
6.29235 8.10836 9.62738 -0.018239 0.133395 -0.032567
8.64195 9.21814 6.59683 -0.000497 -0.060712 -0.047812
8.61128 9.54214 13.92294 -0.018127 -0.063874 0.007052
9.57290 8.14634 4.28435 0.097619 -0.007603 -0.073117
9.10077 8.08767 11.38626 -0.791203 0.388416 1.827293
7.05564 8.87635 4.48975 -0.086296 0.047587 -0.073096
6.73267 8.83764 12.16322 -0.008727 0.019035 0.035846
7.53745 6.07474 8.42896 -0.030247 -0.008669 -0.001239
6.48598 5.69137 15.35822 0.199382 -0.040957 0.045867
5.04257 6.65376 7.83014 -0.015746 0.021087 -0.063249
4.11631 5.78983 15.84364 0.271203 0.074614 0.068345
5.35049 3.41202 16.24422 0.145823 -0.068495 0.079349
5.26955 2.63600 13.64712 -0.011326 -0.105022 0.057808
8.09642 7.60556 16.38719 0.031852 -0.074227 -0.116187
1.17675 3.56983 15.76672 0.030275 0.015732 0.008511
1.73094 6.31113 14.77035 0.113637 0.077296 -0.099239
6.50603 4.94791 17.92653 0.313516 0.170803 -0.094918
4.33496 5.74467 18.07081 -0.862904 0.048949 -0.947411
0.97890 1.10553 2.51757 -0.001078 -0.006221 0.006040
1.91994 2.91559 1.70414 0.005711 -0.011008 0.020880
0.90863 5.97807 2.57133 -0.003378 -0.012857 0.011430
2.02044 7.69333 1.66475 -0.000738 -0.010448 0.038383
5.74587 0.83143 2.53578 0.000650 -0.016800 -0.011715
6.68857 2.58671 1.68167 -0.000163 -0.004843 0.025568
5.74850 5.70069 2.54215 0.004830 -0.011546 0.008176
6.74205 7.43679 1.66582 0.007479 -0.014569 0.033889
5.98588 2.20854 13.12587 -0.003810 -0.010577 -0.021989
0.78705 0.14367 14.50095 -0.065996 -0.037105 -0.026280
7.49411 8.36179 16.28024 0.065710 0.017806 0.004250
1.44594 2.62870 15.79884 0.015415 -0.005762 -0.009727
1.17231 5.97375 15.49066 0.149060 -0.104087 0.125475
7.44207 5.16925 17.83795 0.367275 -0.024750 -0.203101
4.84339 6.15547 18.78519 0.230960 0.256527 0.014276
4.00085 6.34071 17.28757 -0.214673 -0.294272 1.193719
-----------------------------------------------------------------------------------
total drift: 0.094823 0.068487 0.053963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8130404085 eV
energy without entropy= -845.9526613596 energy(sigma->0) = -845.85958073
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.994 0.511 2.138
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.975 0.500 2.099
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
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 0.476 2.048
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 1.032 0.557 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.459 2.014
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.600 0.892 0.432 1.923
29 0.624 0.961 0.478 2.063
30 0.624 0.969 0.490 2.083
31 0.592 0.875 0.430 1.897
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.976 0.006 4.218
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 3.009 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.006 0.005 4.241
47 1.237 2.964 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 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 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 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.948 0.006 4.195
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 4.240
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 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.224
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.966 0.004 4.200
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 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.974 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.237 2.971 0.005 4.213
95 1.229 2.998 0.005 4.231
96 1.246 2.979 0.010 4.236
97 1.245 2.949 0.011 4.204
98 1.246 2.958 0.011 4.214
99 1.240 2.966 0.010 4.216
100 1.249 2.947 0.011 4.206
101 1.250 2.947 0.013 4.211
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.154 0.006 0.000 0.160
117 0.129 0.005 0.000 0.135
--------------------------------------------------
tot 108.08 239.24 16.08 363.40
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1079.856
User time (sec): 876.186
System time (sec): 203.669
Elapsed time (sec): 1080.172
Maximum memory used (kb): 946724.
Average memory used (kb): N/A
Minor page faults: 345089
Major page faults: 0
Voluntary context switches: 24033