./iterations/neb0_image07_iter43_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 10:00:26
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.595 0.615- 39 1.61 99 1.63 94 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 51 1.61 57 1.61 55 1.62 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.225 0.652- 95 1.62 78 1.63 96 1.66 76 1.69
31 0.593 0.505 0.719- 95 1.65 92 1.65 101 1.68 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.355 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.97 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.66 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.718 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.586 0.664- 24 1.63 31 1.65
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.610 0.674- 117 0.97 10 1.63
95 0.547 0.352 0.697- 30 1.62 31 1.65
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.832 0.782 0.700- 112 0.98 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.98 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.69
101 0.489 0.587 0.765- 116 0.97 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.613 0.229 0.562- 96 0.99
111 0.082 0.016 0.619- 45 0.97
112 0.769 0.859 0.695- 97 0.98
113 0.147 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.98
115 0.796 0.527 0.767- 100 0.97
116 0.524 0.586 0.803- 101 0.97
117 0.374 0.656 0.708- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303594210 0.089629960 0.609594770
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342404560 0.350255650 0.537263250
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318352100 0.595471860 0.614570620
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341287040 0.841297250 0.539004010
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811303020 0.123432920 0.617290880
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833744160 0.353608820 0.536164290
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811125300 0.657282790 0.653250860
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836153120 0.855459920 0.545270670
0.963429700 0.387532230 0.650826660
0.539972270 0.225422870 0.652285490
0.593025140 0.505278980 0.719032430
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303594560 0.189308860 0.553058220
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355230690 0.441149950 0.595273630
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194103560 0.407140120 0.514035160
0.262802610 0.072679470 0.356440280
0.151333380 0.072790940 0.637186060
0.009476160 0.147120430 0.336272340
0.896185770 0.231385230 0.658347740
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375806550 0.689443390 0.562107420
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373826800 0.945053450 0.591590500
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182741760 0.865371220 0.519798850
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921254080 0.538614150 0.678714220
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782067030 0.200723510 0.556205000
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918160710 0.429337560 0.585978640
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701831410 0.437016070 0.514566060
0.754273190 0.099930330 0.359976310
0.666290150 0.107225390 0.652970400
0.503729170 0.188385610 0.338070050
0.393297330 0.149694140 0.663206570
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826178270 0.717727450 0.586661810
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.882484280 0.978818680 0.594368830
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689103560 0.907355650 0.519445490
0.771688900 0.624455430 0.359925960
0.661491940 0.586047110 0.663926750
0.515654500 0.683876040 0.334365410
0.405450400 0.610160540 0.673711030
0.546998920 0.351667880 0.697008830
0.541404760 0.275799480 0.584543600
0.832268780 0.782446670 0.699889220
0.120130930 0.366935720 0.672722460
0.162075620 0.648590300 0.625308270
0.718009310 0.464666380 0.766219760
0.489195470 0.587271590 0.764788820
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612767430 0.228926110 0.561942070
0.081684180 0.016074990 0.618864160
0.768826230 0.859224490 0.695426110
0.147349010 0.270090840 0.673912340
0.111378760 0.615669490 0.658523770
0.795819200 0.527354650 0.767437170
0.524003760 0.585590750 0.803482180
0.374027610 0.656018870 0.708280850
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30359421 0.08962996 0.60959477
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34240456 0.35025565 0.53726325
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31835210 0.59547186 0.61457062
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34128704 0.84129725 0.53900401
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81130302 0.12343292 0.61729088
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83374416 0.35360882 0.53616429
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81112530 0.65728279 0.65325086
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83615312 0.85545992 0.54527067
0.96342970 0.38753223 0.65082666
0.53997227 0.22542287 0.65228549
0.59302514 0.50527898 0.71903243
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30359456 0.18930886 0.55305822
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35523069 0.44114995 0.59527363
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19410356 0.40714012 0.51403516
0.26280261 0.07267947 0.35644028
0.15133338 0.07279094 0.63718606
0.00947616 0.14712043 0.33627234
0.89618577 0.23138523 0.65834774
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37580655 0.68944339 0.56210742
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37382680 0.94505345 0.59159050
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18274176 0.86537122 0.51979885
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92125408 0.53861415 0.67871422
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78206703 0.20072351 0.55620500
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91816071 0.42933756 0.58597864
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70183141 0.43701607 0.51456606
0.75427319 0.09993033 0.35997631
0.66629015 0.10722539 0.65297040
0.50372917 0.18838561 0.33807005
0.39329733 0.14969414 0.66320657
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82617827 0.71772745 0.58666181
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88248428 0.97881868 0.59436883
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68910356 0.90735565 0.51944549
0.77168890 0.62445543 0.35992596
0.66149194 0.58604711 0.66392675
0.51565450 0.68387604 0.33436541
0.40545040 0.61016054 0.67371103
0.54699892 0.35166788 0.69700883
0.54140476 0.27579948 0.58454360
0.83226878 0.78244667 0.69988922
0.12013093 0.36693572 0.67272246
0.16207562 0.64859030 0.62530827
0.71800931 0.46466638 0.76621976
0.48919547 0.58727159 0.76478882
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61276743 0.22892611 0.56194207
0.08168418 0.01607499 0.61886416
0.76882623 0.85922449 0.69542611
0.14734901 0.27009084 0.67391234
0.11137876 0.61566949 0.65852377
0.79581920 0.52735465 0.76743717
0.52400376 0.58559075 0.80348218
0.37402761 0.65601887 0.70828085
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95831913 0.87338301 14.28139120
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33649960 3.41300314 12.58683150
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10212474 5.80246835 14.39796382
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32561013 8.19786962 12.62761346
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90559624 1.20276987 14.46169320
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12426989 3.44567750 12.56108541
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90386448 6.40477384 15.30415211
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14774357 8.33587521 12.77442677
9.38796729 3.77623806 15.24735873
5.26166259 2.19659258 15.28153573
5.77862673 4.92360007 16.84526168
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95832254 1.84468611 12.95687100
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46148152 4.29870628 13.94588012
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89140720 3.96730361 12.04265124
2.56083273 0.70821201 8.35056882
1.47464088 0.70929821 14.92779111
0.09233874 1.43358855 7.87808077
8.73272092 2.25469172 15.42356018
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66197928 6.71815701 13.16887276
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64268796 9.20890323 13.85959293
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78069419 8.43245409 12.17768112
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97699456 5.24842863 15.90069956
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62071140 1.95591411 13.03059275
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94685177 4.18360257 13.72812006
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83886985 4.25842443 12.05508899
7.34987933 0.97375311 8.43340980
6.49254443 1.04483851 15.29758158
4.90849823 1.83568967 7.92019695
3.83241504 1.45866760 15.53739130
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05054544 6.99376595 13.74412515
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.59920922 9.53792244 13.92468275
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71484560 8.84156381 12.16940272
7.51958358 6.08489354 8.43223021
6.44578914 5.71063057 15.55426344
5.02470246 6.66390697 7.83340583
3.95083844 5.94559955 15.78348642
5.33013252 3.42676436 16.32929983
5.27562123 2.68747839 13.69450041
8.10989332 7.62441074 16.39678068
1.17059422 3.57553908 15.76032652
1.57931671 6.32007143 14.64952205
6.99651248 4.52785790 17.95075135
4.76687720 5.72256230 17.91722774
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.97100192 2.23072927 13.16499899
0.79595679 0.15663985 14.49855150
7.49168881 8.37255838 16.29222037
1.43581591 2.63185157 15.78820265
1.08531028 5.99928052 15.42768416
7.75471695 5.13871246 17.97927244
5.10606032 5.70618366 18.82372340
3.64464472 6.39245780 16.59337710
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1359 (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) : 0.4237557E+04 (-0.2386264E+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 = 46029.24346795
-Hartree energ DENC = -76136.32513170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05540002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02220156
eigenvalues EBANDS = -1928.45399577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.55745534 eV
energy without entropy = 4237.57965691 energy(sigma->0) = 4237.56485586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.4664642E+04 (-0.4567250E+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 = 46029.24346795
-Hartree energ DENC = -76136.32513170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05540002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01529896
eigenvalues EBANDS = -6593.13306203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.08411039 eV
energy without entropy = -427.09940936 energy(sigma->0) = -427.08921005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5155374E+03 (-0.5132883E+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 = 46029.24346795
-Hartree energ DENC = -76136.32513170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05540002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03185968
eigenvalues EBANDS = -7108.68701895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.62150659 eV
energy without entropy = -942.65336627 energy(sigma->0) = -942.63212649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233265E+02 (-0.1228587E+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 = 46029.24346795
-Hartree energ DENC = -76136.32513170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05540002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03337334
eigenvalues EBANDS = -7121.02118070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.95415468 eV
energy without entropy = -954.98752802 energy(sigma->0) = -954.96527913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4053588E+00 (-0.4048165E+00)
number of electron 560.0000425 magnetization
augmentation part 51.8945647 magnetization
Broyden mixing:
rms(total) = 0.81185E+01 rms(broyden)= 0.81129E+01
rms(prec ) = 0.84306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -76136.32513170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05540002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03269311
eigenvalues EBANDS = -7121.42585927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35951348 eV
energy without entropy = -955.39220659 energy(sigma->0) = -955.37041118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080664E+03 (-0.4706791E+02)
number of electron 560.0000367 magnetization
augmentation part 42.2553322 magnetization
Broyden mixing:
rms(total) = 0.37577E+01 rms(broyden)= 0.37554E+01
rms(prec ) = 0.37908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77454.02267275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.88776848
PAW double counting = 45867.91248942 -45471.27818625
entropy T*S EENTRO = 0.03754736
eigenvalues EBANDS = -5755.79065098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29306579 eV
energy without entropy = -847.33061315 energy(sigma->0) = -847.30558157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4980660E+00 (-0.1450127E+01)
number of electron 560.0000364 magnetization
augmentation part 41.5687539 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77672.32945273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01750337
PAW double counting = 65464.28261823 -65067.33586743
entropy T*S EENTRO = 0.08453001
eigenvalues EBANDS = -5548.47497019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79499980 eV
energy without entropy = -846.87952982 energy(sigma->0) = -846.82317647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.2687335E+00 (-0.1068874E+00)
number of electron 560.0000368 magnetization
augmentation part 41.7871787 magnetization
Broyden mixing:
rms(total) = 0.62822E+00 rms(broyden)= 0.62804E+00
rms(prec ) = 0.64943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
1.0526 1.0526 2.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77784.59305219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94961340
PAW double counting = 75396.87740326 -74999.97801937
entropy T*S EENTRO = 0.07161438
eigenvalues EBANDS = -5439.81446473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52626631 eV
energy without entropy = -846.59788069 energy(sigma->0) = -846.55013777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.1546762E+00 (-0.9959123E-01)
number of electron 560.0000365 magnetization
augmentation part 41.7282122 magnetization
Broyden mixing:
rms(total) = 0.16890E+00 rms(broyden)= 0.16862E+00
rms(prec ) = 0.18544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
2.5022 1.0983 1.0983 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77897.68836163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79649418
PAW double counting = 82022.53158612 -81626.12189696
entropy T*S EENTRO = 0.06746899
eigenvalues EBANDS = -5330.91751973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37159009 eV
energy without entropy = -846.43905908 energy(sigma->0) = -846.39407975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2800003E-01 (-0.2489713E-01)
number of electron 560.0000367 magnetization
augmentation part 41.6924764 magnetization
Broyden mixing:
rms(total) = 0.10441E+00 rms(broyden)= 0.10393E+00
rms(prec ) = 0.12116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.5040 1.3254 1.0229 0.9238 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77936.15155552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20067454
PAW double counting = 83206.48254046 -82810.14740600
entropy T*S EENTRO = 0.09987872
eigenvalues EBANDS = -5293.78836119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34359006 eV
energy without entropy = -846.44346877 energy(sigma->0) = -846.37688296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.1498269E-01 (-0.2498877E-01)
number of electron 560.0000366 magnetization
augmentation part 41.6845415 magnetization
Broyden mixing:
rms(total) = 0.15873E+00 rms(broyden)= 0.15804E+00
rms(prec ) = 0.17978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.5556 1.1407 1.1407 0.9174 0.9174 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77950.72035938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44342231
PAW double counting = 82906.18082809 -82509.78669269
entropy T*S EENTRO = 0.07624986
eigenvalues EBANDS = -5279.51265987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35857274 eV
energy without entropy = -846.43482260 energy(sigma->0) = -846.38398936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) : 0.6931824E-02 (-0.4459233E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6820118 magnetization
Broyden mixing:
rms(total) = 0.12325E+00 rms(broyden)= 0.12215E+00
rms(prec ) = 0.13994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
2.5634 1.5021 1.0568 1.0195 1.0195 0.4147 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77960.76601123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52997892
PAW double counting = 82933.22539372 -82536.81240857
entropy T*S EENTRO = 0.10228059
eigenvalues EBANDS = -5269.59151329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35164092 eV
energy without entropy = -846.45392151 energy(sigma->0) = -846.38573445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.1534674E-01 (-0.1949605E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6770574 magnetization
Broyden mixing:
rms(total) = 0.10509E+00 rms(broyden)= 0.10469E+00
rms(prec ) = 0.12224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
2.5612 1.7022 1.0164 0.9641 0.9641 0.5924 0.2740 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77971.24720396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66432598
PAW double counting = 82654.93708029 -82258.46441961
entropy T*S EENTRO = 0.10912920
eigenvalues EBANDS = -5259.29584504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33629418 eV
energy without entropy = -846.44542339 energy(sigma->0) = -846.37267059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.1463507E-01 (-0.2338387E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6765826 magnetization
Broyden mixing:
rms(total) = 0.49159E-01 rms(broyden)= 0.48951E-01
rms(prec ) = 0.58794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
2.5744 2.1807 1.0180 1.0180 0.9376 0.5937 0.5937 0.3016 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77976.58320044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69858029
PAW double counting = 82560.76321464 -82164.26780181
entropy T*S EENTRO = 0.10925269
eigenvalues EBANDS = -5254.00234343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32165911 eV
energy without entropy = -846.43091180 energy(sigma->0) = -846.35807667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9021845E-03 (-0.3930053E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6794009 magnetization
Broyden mixing:
rms(total) = 0.76301E-01 rms(broyden)= 0.75701E-01
rms(prec ) = 0.89822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.5546 2.3353 1.1630 1.1630 0.9246 0.9246 0.6359 0.3742 0.3742 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77988.46883181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76126704
PAW double counting = 82376.48618961 -81979.93918045
entropy T*S EENTRO = 0.10862700
eigenvalues EBANDS = -5242.23127162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32256130 eV
energy without entropy = -846.43118830 energy(sigma->0) = -846.35877030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3642740E-02 (-0.1363639E-02)
number of electron 560.0000366 magnetization
augmentation part 41.6816093 magnetization
Broyden mixing:
rms(total) = 0.22951E-01 rms(broyden)= 0.22192E-01
rms(prec ) = 0.30126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
2.6500 2.6500 1.1024 1.1024 1.0186 1.0186 0.7444 0.7444 0.3525 0.3525
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -77998.19732822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78424865
PAW double counting = 82317.67842664 -81921.11002478
entropy T*S EENTRO = 0.11833422
eigenvalues EBANDS = -5232.55321400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31891856 eV
energy without entropy = -846.43725277 energy(sigma->0) = -846.35836329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1922673E-02 (-0.8669884E-03)
number of electron 560.0000365 magnetization
augmentation part 41.6807719 magnetization
Broyden mixing:
rms(total) = 0.29287E-01 rms(broyden)= 0.29157E-01
rms(prec ) = 0.36027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
2.8268 2.5963 1.1784 1.1784 1.0371 1.0371 0.7176 0.7176 0.6931 0.3493
0.3493 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78008.14321581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83287885
PAW double counting = 82268.61419784 -81872.03369325
entropy T*S EENTRO = 0.11960617
eigenvalues EBANDS = -5222.67125396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32084123 eV
energy without entropy = -846.44044740 energy(sigma->0) = -846.36070995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.7546469E-03 (-0.4026224E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6801729 magnetization
Broyden mixing:
rms(total) = 0.11422E-01 rms(broyden)= 0.11184E-01
rms(prec ) = 0.15554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
3.0509 2.5706 1.3656 1.3656 1.1878 1.1878 0.8053 0.8053 0.7692 0.5760
0.3488 0.3488 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78014.97594856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85958210
PAW double counting = 82277.95753483 -81881.37477166
entropy T*S EENTRO = 0.12418871
eigenvalues EBANDS = -5215.87282023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32159588 eV
energy without entropy = -846.44578459 energy(sigma->0) = -846.36299211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3595060E-02 (-0.2098355E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6792745 magnetization
Broyden mixing:
rms(total) = 0.97135E-02 rms(broyden)= 0.96806E-02
rms(prec ) = 0.12667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
3.8789 2.4842 2.4842 1.0541 1.0541 0.9681 0.9681 0.8534 0.7412 0.7412
0.5955 0.3485 0.3485 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78024.00393284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89007810
PAW double counting = 82308.89462143 -81912.31174116
entropy T*S EENTRO = 0.12673435
eigenvalues EBANDS = -5206.88158977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32519093 eV
energy without entropy = -846.45192529 energy(sigma->0) = -846.36743572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2909766E-02 (-0.1406828E-03)
number of electron 560.0000366 magnetization
augmentation part 41.6786901 magnetization
Broyden mixing:
rms(total) = 0.65494E-02 rms(broyden)= 0.65076E-02
rms(prec ) = 0.83097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
4.2833 2.6153 2.5048 1.0991 1.0991 1.0228 1.0228 0.8461 0.8461 0.6986
0.6986 0.5335 0.3487 0.3487 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78030.94143591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90614796
PAW double counting = 82332.60054278 -81936.01877636
entropy T*S EENTRO = 0.13008055
eigenvalues EBANDS = -5199.96529865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32810070 eV
energy without entropy = -846.45818125 energy(sigma->0) = -846.37146088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1162922E-02 (-0.6068741E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6792389 magnetization
Broyden mixing:
rms(total) = 0.70700E-02 rms(broyden)= 0.70638E-02
rms(prec ) = 0.86240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
4.4577 2.5941 2.5010 1.2635 1.2635 1.0283 1.0283 0.9886 0.6969 0.6969
0.7340 0.5057 0.5057 0.3485 0.3485 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78032.63804002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90309958
PAW double counting = 82337.40697662 -81940.82530227
entropy T*S EENTRO = 0.13079433
eigenvalues EBANDS = -5198.26743079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32926362 eV
energy without entropy = -846.46005795 energy(sigma->0) = -846.37286173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.7590884E-03 (-0.6829689E-05)
number of electron 560.0000366 magnetization
augmentation part 41.6793107 magnetization
Broyden mixing:
rms(total) = 0.59233E-02 rms(broyden)= 0.59218E-02
rms(prec ) = 0.73294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
5.4227 2.6026 2.4971 1.4557 1.4557 1.0882 1.0882 0.9968 0.9968 0.7171
0.7171 0.6792 0.6792 0.5795 0.3486 0.3486 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78033.70009136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90258596
PAW double counting = 82339.45304899 -81942.87093235
entropy T*S EENTRO = 0.13099818
eigenvalues EBANDS = -5197.20627106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33002271 eV
energy without entropy = -846.46102090 energy(sigma->0) = -846.37368877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.1183320E-02 (-0.1138389E-04)
number of electron 560.0000366 magnetization
augmentation part 41.6790083 magnetization
Broyden mixing:
rms(total) = 0.49248E-02 rms(broyden)= 0.49180E-02
rms(prec ) = 0.59047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
6.3032 2.7054 2.6054 1.6847 1.6847 1.1307 1.1307 1.0478 1.0478 0.7508
0.7508 0.6780 0.6780 0.6909 0.5651 0.3486 0.3486 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78035.71497187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90618395
PAW double counting = 82346.13946603 -81949.55798965
entropy T*S EENTRO = 0.13181202
eigenvalues EBANDS = -5195.19634545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33120603 eV
energy without entropy = -846.46301805 energy(sigma->0) = -846.37514337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) :-0.4914235E-03 (-0.2627725E-04)
number of electron 560.0000365 magnetization
augmentation part 41.6788802 magnetization
Broyden mixing:
rms(total) = 0.40306E-02 rms(broyden)= 0.39645E-02
rms(prec ) = 0.46166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
6.6947 2.7549 2.5315 1.9366 1.9366 1.0151 1.0151 1.0451 1.0451 0.8736
0.8736 0.6815 0.6815 0.6329 0.6089 0.6089 0.3486 0.3486 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78036.55805548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90727554
PAW double counting = 82350.82400839 -81954.24341409
entropy T*S EENTRO = 0.13232327
eigenvalues EBANDS = -5194.35447403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33169746 eV
energy without entropy = -846.46402073 energy(sigma->0) = -846.37580521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1536136E-03 (-0.1025612E-04)
number of electron 560.0000365 magnetization
augmentation part 41.6787473 magnetization
Broyden mixing:
rms(total) = 0.41938E-02 rms(broyden)= 0.41889E-02
rms(prec ) = 0.48202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
6.8640 2.8596 2.5179 1.8227 1.8227 0.8993 0.8993 1.0966 1.0966 1.0118
1.0118 0.8468 0.7165 0.7165 0.6377 0.6377 0.5628 0.3486 0.3486 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78037.05525598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90905953
PAW double counting = 82349.80953378 -81953.22911696
entropy T*S EENTRO = 0.13305982
eigenvalues EBANDS = -5193.85977020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33185107 eV
energy without entropy = -846.46491089 energy(sigma->0) = -846.37620434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.5189694E-04 (-0.1857376E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6787570 magnetization
Broyden mixing:
rms(total) = 0.37187E-02 rms(broyden)= 0.37184E-02
rms(prec ) = 0.42849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
7.2862 3.0209 2.5423 2.1458 2.1458 1.0533 1.0533 1.1372 1.1372 0.9666
0.9666 0.8740 0.7096 0.7096 0.6448 0.6448 0.6236 0.5748 0.3486 0.3486
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78037.08093163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90865354
PAW double counting = 82349.87200796 -81953.29170978
entropy T*S EENTRO = 0.13319164
eigenvalues EBANDS = -5193.83375363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33190297 eV
energy without entropy = -846.46509461 energy(sigma->0) = -846.37630018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.9790889E-04 (-0.7762072E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6786252 magnetization
Broyden mixing:
rms(total) = 0.16981E-02 rms(broyden)= 0.16514E-02
rms(prec ) = 0.20545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
8.2100 3.2193 2.5485 2.3431 2.3431 1.1872 1.1872 1.2567 0.9229 0.9229
1.0205 0.2474 0.3486 0.3486 0.8487 0.8487 0.7133 0.7133 0.6539 0.6539
0.6043 0.5649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78037.32725259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90872019
PAW double counting = 82350.16593693 -81953.58576480
entropy T*S EENTRO = 0.13399203
eigenvalues EBANDS = -5193.58827158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33200087 eV
energy without entropy = -846.46599290 energy(sigma->0) = -846.37666488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5007128E-04 (-0.3049722E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6788281 magnetization
Broyden mixing:
rms(total) = 0.31120E-02 rms(broyden)= 0.31060E-02
rms(prec ) = 0.36851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
8.2348 3.2598 2.5350 2.2852 2.2852 1.2051 1.2051 1.3102 0.8993 0.8993
1.0843 0.9145 0.2474 0.3486 0.3486 0.7322 0.7322 0.6745 0.6745 0.7281
0.5969 0.5969 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78037.35155308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90748550
PAW double counting = 82348.05628578 -81951.47555027
entropy T*S EENTRO = 0.13451380
eigenvalues EBANDS = -5193.56387162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33205095 eV
energy without entropy = -846.46656475 energy(sigma->0) = -846.37688888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) : 0.1394321E-05 (-0.2128280E-05)
number of electron 560.0000365 magnetization
augmentation part 41.6788281 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46029.24346795
-Hartree energ DENC = -78037.31158390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90777026
PAW double counting = 82347.73794130 -81951.15729325
entropy T*S EENTRO = 0.13457296
eigenvalues EBANDS = -5193.60409585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33204955 eV
energy without entropy = -846.46662251 energy(sigma->0) = -846.37690720
--------------------------------------------------------------------------------------------------------
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 -90.0839 2 -90.0959 3 -90.1219 4 -89.8921 5 -89.9422
6 -90.0825 7 -90.2529 8 -90.0184 9 -90.0451 10 -89.7574
11 -89.8922 12 -90.2554 13 -90.0808 14 -90.0681 15 -90.2179
16 -90.0521 17 -90.9986 18 -89.8953 19 -90.1778 20 -90.0468
21 -90.2659 22 -90.0059 23 -89.9717 24 -90.5935 25 -89.8968
26 -90.3586 27 -90.0581 28 -91.1156 29 -90.6265 30 -90.5242
31 -90.3600 32 -75.4455 33 -76.1079 34 -75.9665 35 -75.9832
36 -76.4405 37 -75.9139 38 -75.9590 39 -75.6972 40 -75.9603
41 -76.0804 42 -75.9814 43 -75.6959 44 -75.9575 45 -76.2642
46 -75.9254 47 -76.5587 48 -75.4275 49 -75.9000 50 -75.9203
51 -75.9273 52 -76.4280 53 -76.0414 54 -75.9796 55 -76.1171
56 -75.9677 57 -76.1073 58 -75.9779 59 -76.1883 60 -75.9128
61 -75.8764 62 -76.3951 63 -75.4334 64 -76.2780 65 -75.9240
66 -76.7406 67 -76.4713 68 -76.1979 69 -75.9180 70 -76.4033
71 -75.9775 72 -76.1875 73 -75.9716 74 -76.3368 75 -76.0056
76 -76.5162 77 -76.0547 78 -76.1972 79 -75.4300 80 -75.8750
81 -75.9018 82 -76.4253 83 -76.4773 84 -75.9975 85 -75.9515
86 -76.7570 87 -75.9874 88 -76.3713 89 -75.9839 90 -76.2679
91 -75.9303 92 -75.9914 93 -75.9489 94 -76.1209 95 -76.2505
96 -76.2867 97 -76.1442 98 -76.2239 99 -75.8088 100 -75.7220
101 -76.1616 102 -38.9256 103 -40.6711 104 -38.9390 105 -40.6519
106 -38.9072 107 -40.6953 108 -38.9250 109 -40.7036 110 -40.2216
111 -40.2850 112 -40.3887 113 -40.0938 114 -39.9633 115 -39.9807
116 -40.3650 117 -40.1248
E-fermi : -2.2769 XC(G=0): -6.1283 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2234 2.00000
2 -21.6849 2.00000
3 -21.6365 2.00000
4 -21.5359 2.00000
5 -21.4967 2.00000
6 -21.4206 2.00000
7 -21.3685 2.00000
8 -21.3185 2.00000
9 -21.2914 2.00000
10 -21.2812 2.00000
11 -21.2578 2.00000
12 -21.2324 2.00000
13 -21.2200 2.00000
14 -21.1098 2.00000
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28 -20.4162 2.00000
29 -20.3597 2.00000
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79 -10.6086 2.00000
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99 -8.7003 2.00000
100 -8.6270 2.00000
101 -8.5507 2.00000
102 -8.4937 2.00000
103 -8.4632 2.00000
104 -8.3221 2.00000
105 -8.2770 2.00000
106 -8.2710 2.00000
107 -8.2094 2.00000
108 -8.1433 2.00000
109 -8.0034 2.00000
110 -7.9951 2.00000
111 -7.9871 2.00000
112 -7.9590 2.00000
113 -7.9064 2.00000
114 -7.8820 2.00000
115 -7.8512 2.00000
116 -7.8237 2.00000
117 -7.7955 2.00000
118 -7.7783 2.00000
119 -7.7519 2.00000
120 -7.7063 2.00000
121 -7.6826 2.00000
122 -7.6564 2.00000
123 -7.6389 2.00000
124 -7.5954 2.00000
125 -7.5886 2.00000
126 -7.5249 2.00000
127 -7.5115 2.00000
128 -7.4806 2.00000
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130 -7.4451 2.00000
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132 -7.3832 2.00000
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135 -7.3055 2.00000
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138 -7.1578 2.00000
139 -7.0257 2.00000
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146 -5.7098 2.00000
147 -5.6323 2.00000
148 -5.5919 2.00000
149 -5.5273 2.00000
150 -5.4861 2.00000
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153 -5.3670 2.00000
154 -5.3324 2.00000
155 -5.3092 2.00000
156 -5.2901 2.00000
157 -5.2830 2.00000
158 -5.2536 2.00000
159 -5.2335 2.00000
160 -5.2300 2.00000
161 -5.2156 2.00000
162 -5.1984 2.00000
163 -5.1352 2.00000
164 -5.1235 2.00000
165 -5.0936 2.00000
166 -5.0893 2.00000
167 -5.0797 2.00000
168 -4.9985 2.00000
169 -4.9840 2.00000
170 -4.9383 2.00000
171 -4.9165 2.00000
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173 -4.8713 2.00000
174 -4.8472 2.00000
175 -4.8114 2.00000
176 -4.8078 2.00000
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178 -4.7426 2.00000
179 -4.6966 2.00000
180 -4.6892 2.00000
181 -4.6656 2.00000
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183 -4.6393 2.00000
184 -4.6206 2.00000
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186 -4.5677 2.00000
187 -4.5483 2.00000
188 -4.5274 2.00000
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190 -4.5066 2.00000
191 -4.4977 2.00000
192 -4.4536 2.00000
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194 -4.4009 2.00000
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198 -4.3392 2.00000
199 -4.3047 2.00000
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203 -4.1964 2.00000
204 -4.1570 2.00000
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206 -4.1280 2.00000
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209 -4.0774 2.00000
210 -4.0511 2.00000
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213 -3.9864 2.00000
214 -3.9543 2.00000
215 -3.9088 2.00000
216 -3.8679 2.00000
217 -3.8540 2.00000
218 -3.8042 2.00000
219 -3.7870 2.00000
220 -3.7723 2.00000
221 -3.7578 2.00000
222 -3.7530 2.00000
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224 -3.6951 2.00000
225 -3.6642 2.00000
226 -3.6432 2.00000
227 -3.6158 2.00000
228 -3.6021 2.00000
229 -3.5917 2.00000
230 -3.5748 2.00000
231 -3.5549 2.00000
232 -3.5427 2.00000
233 -3.5406 2.00000
234 -3.5243 2.00000
235 -3.4785 2.00000
236 -3.4500 2.00000
237 -3.4112 2.00000
238 -3.3936 2.00000
239 -3.3832 2.00000
240 -3.3490 2.00000
241 -3.3450 2.00000
242 -3.3265 2.00000
243 -3.2839 2.00000
244 -3.2634 2.00000
245 -3.2498 2.00000
246 -3.2313 2.00000
247 -3.1812 2.00000
248 -3.1777 2.00000
249 -3.1493 2.00000
250 -3.1462 2.00000
251 -3.1295 2.00000
252 -3.1017 2.00000
253 -3.0766 2.00000
254 -3.0642 2.00000
255 -3.0457 2.00000
256 -3.0047 2.00000
257 -2.9744 2.00001
258 -2.9490 2.00002
259 -2.9380 2.00003
260 -2.9355 2.00003
261 -2.9209 2.00005
262 -2.8945 2.00011
263 -2.8655 2.00026
264 -2.8606 2.00029
265 -2.8370 2.00055
266 -2.8211 2.00082
267 -2.7797 2.00217
268 -2.7264 2.00663
269 -2.7120 2.00871
270 -2.6591 2.02109
271 -2.6443 2.02612
272 -2.5943 2.04734
273 -2.5556 2.06402
274 -2.5239 2.07088
275 -2.5140 2.07041
276 -2.4760 2.04935
277 -2.4305 1.96265
278 -2.4268 1.95202
279 -2.3851 1.78372
280 -2.3674 1.68587
281 2.6448 -0.00000
282 3.1371 0.00000
283 3.6619 0.00000
284 4.0431 0.00000
285 4.3964 0.00000
286 4.4195 0.00000
287 4.5179 0.00000
288 4.5731 0.00000
289 4.6230 0.00000
290 4.8198 0.00000
291 4.9254 0.00000
292 5.0233 0.00000
293 5.1280 0.00000
294 5.3006 0.00000
295 5.3108 0.00000
296 5.3894 0.00000
297 5.4105 0.00000
298 5.4436 0.00000
299 5.5396 0.00000
300 5.5523 0.00000
301 5.5925 0.00000
302 5.6705 0.00000
303 5.7667 0.00000
304 5.8345 0.00000
305 5.8508 0.00000
306 5.9461 0.00000
307 6.0071 0.00000
308 6.0856 0.00000
309 6.1513 0.00000
310 6.2009 0.00000
311 6.2447 0.00000
312 6.2962 0.00000
313 6.3320 0.00000
314 6.3696 0.00000
315 6.4144 0.00000
316 6.4590 0.00000
317 6.4768 0.00000
318 6.5019 0.00000
319 6.5420 0.00000
320 6.5698 0.00000
321 6.6015 0.00000
322 6.6132 0.00000
323 6.6512 0.00000
324 6.6868 0.00000
325 6.7115 0.00000
326 6.7484 0.00000
327 6.7932 0.00000
328 6.8101 0.00000
329 6.8743 0.00000
330 6.8798 0.00000
331 6.9174 0.00000
332 6.9361 0.00000
333 6.9443 0.00000
334 7.0043 0.00000
335 7.0379 0.00000
336 7.0625 0.00000
337 7.0947 0.00000
338 7.1140 0.00000
339 7.1726 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2045 2.00000
2 -21.7454 2.00000
3 -21.5790 2.00000
4 -21.5176 2.00000
5 -21.4723 2.00000
6 -21.4372 2.00000
7 -21.4106 2.00000
8 -21.3487 2.00000
9 -21.2879 2.00000
10 -21.2435 2.00000
11 -21.2289 2.00000
12 -21.2042 2.00000
13 -21.1684 2.00000
14 -21.1409 2.00000
15 -21.1239 2.00000
16 -21.1001 2.00000
17 -21.0519 2.00000
18 -21.0143 2.00000
19 -20.8365 2.00000
20 -20.7451 2.00000
21 -20.7423 2.00000
22 -20.7108 2.00000
23 -20.6781 2.00000
24 -20.6306 2.00000
25 -20.5104 2.00000
26 -20.4746 2.00000
27 -20.4693 2.00000
28 -20.4392 2.00000
29 -20.4110 2.00000
30 -20.3712 2.00000
31 -20.2876 2.00000
32 -20.2599 2.00000
33 -20.2448 2.00000
34 -20.1635 2.00000
35 -20.1467 2.00000
36 -20.1336 2.00000
37 -20.1246 2.00000
38 -20.0873 2.00000
39 -20.0528 2.00000
40 -20.0325 2.00000
41 -19.9954 2.00000
42 -19.9646 2.00000
43 -19.9284 2.00000
44 -19.8884 2.00000
45 -19.8744 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 57469.60075 57426.25126-68866.79717 -7.63430 305.57976 -142.50507
Hartree 67572.32450 67200.27617-56736.56734 24.63732 301.99847 -32.70582
E(xc) -2611.07169 -2609.34433 -2610.72538 0.78693 -0.16797 -0.31172
Local ************************117714.56332 6.52458 -611.72522 132.46627
n-local -803.77344 -795.38538 -779.74505 -9.55511 -0.82347 -4.67283
augment 337.12732 331.38249 328.79388 -0.28066 0.41456 3.12640
Kinetic 10559.10222 10466.87601 10424.62859 -6.15118 5.35401 46.81079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1037927 -25.6289575 -42.2519656 8.3275820 0.6301283 2.2080144
in kB -11.5986220 -18.4590423 -30.4316248 5.9978713 0.4538446 1.5903039
external PRESSURE = -20.1630964 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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-.675E+02 -.107E+03 -.489E+03 0.770E+02 0.131E+03 0.483E+03 -.945E+01 -.241E+02 0.572E+01 0.929E-03 -.818E-02 -.283E-01
-.542E-01 0.700E+02 0.696E+03 0.473E+00 -.869E+02 -.699E+03 -.323E+00 0.168E+02 0.342E+01 -.113E-02 0.560E-03 0.471E-02
0.816E+01 0.624E+02 -.126E+03 -.124E+02 -.782E+02 0.112E+03 0.542E+01 0.155E+02 0.123E+02 0.224E-02 -.217E-02 -.270E-01
0.553E+01 -.823E+02 0.642E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.511E+01 -.143E-02 -.671E-03 0.103E-02
-.743E+01 -.146E+03 -.322E+03 0.243E+00 0.167E+03 0.336E+03 0.720E+01 -.211E+02 -.137E+02 0.176E-02 -.347E-02 -.290E-01
-.310E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.530E+01 0.152E+02 -.118E+02 0.181E-02 0.583E-03 -.200E-01
0.151E+02 0.210E+03 -.903E+03 -.216E+02 -.233E+03 0.918E+03 0.625E+01 0.223E+02 -.158E+02 0.167E-03 -.403E-02 -.147E-01
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.337E+01 -.163E+02 0.897E+01 0.215E-03 0.242E-03 -.174E-01
0.748E+02 0.127E+03 -.993E+03 -.866E+02 -.131E+03 0.102E+04 0.118E+02 0.362E+01 -.293E+02 -.353E-02 -.552E-02 -.126E-01
0.710E+02 -.473E+02 0.904E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 0.300E-03 -.157E-02 0.217E-01
0.448E+02 -.580E+02 -.111E+03 -.559E+02 0.702E+02 0.126E+03 0.110E+02 -.122E+02 -.153E+02 0.914E-03 -.841E-03 -.268E-01
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 0.101E-02 0.583E-03 -.747E-02
-.524E+01 0.535E+01 -.491E+03 0.576E+01 -.205E+02 0.481E+03 -.558E+00 0.151E+02 0.107E+02 -.256E-03 0.570E-02 -.260E-01
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.178E-02 0.175E-02 0.200E-01
-.607E+02 -.367E+02 0.807E+02 0.758E+02 0.487E+02 -.937E+02 -.151E+02 -.119E+02 0.130E+02 0.138E-02 0.655E-03 -.243E-01
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-.105E+03 0.607E+02 -.648E+03 0.123E+03 -.688E+02 0.655E+03 -.182E+02 0.796E+01 -.755E+01 0.697E-03 0.505E-02 -.203E-01
0.445E+01 0.490E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.160E+00 0.151E+02 0.361E+01 -.937E-03 0.193E-02 0.426E-02
0.462E+02 0.623E+02 -.182E+03 -.602E+02 -.756E+02 0.166E+03 0.131E+02 0.136E+02 0.176E+02 0.912E-03 0.251E-02 -.279E-01
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 -.339E-03 -.550E-03 0.106E-02
0.259E+02 0.150E+02 -.389E+03 -.363E+02 -.849E+01 0.401E+03 0.103E+02 -.646E+01 -.121E+02 0.390E-03 0.380E-02 -.252E-01
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.973E+01 0.740E+01 -.144E+02 0.292E-02 -.619E-03 -.212E-01
0.497E+02 -.113E+03 -.644E+03 -.671E+02 0.114E+03 0.624E+03 0.177E+02 -.111E+01 0.194E+02 0.335E-02 0.822E-02 -.296E-01
-.234E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 0.807E-03 -.393E-03 -.180E-01
0.517E+02 -.140E+03 -.818E+03 -.257E+02 0.128E+03 0.813E+03 -.260E+02 0.126E+02 0.480E+01 -.482E-02 0.339E-02 -.143E-01
0.574E+02 0.101E+03 -.911E+03 -.655E+02 -.104E+03 0.923E+03 0.819E+01 0.308E+01 -.121E+02 -.139E-01 -.230E-01 -.159E-01
0.689E+00 -.738E+01 -.496E+03 -.210E+02 0.324E+02 0.488E+03 0.203E+02 -.250E+02 0.807E+01 0.290E-03 -.106E-01 -.254E-01
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-.101E+03 0.711E+01 -.922E+03 0.123E+03 0.239E+02 0.933E+03 -.219E+02 -.310E+02 -.105E+02 -.208E-03 -.131E-01 -.818E-02
0.894E+02 -.151E+03 -.695E+03 -.102E+03 0.175E+03 0.669E+03 0.119E+02 -.234E+02 0.258E+02 -.341E-02 0.348E-02 -.206E-01
-.105E+03 0.948E+02 -.910E+03 0.967E+02 -.127E+03 0.928E+03 0.864E+01 0.323E+02 -.182E+02 0.436E-02 -.889E-02 0.209E-01
0.152E+03 -.130E+03 -.866E+03 -.183E+03 0.144E+03 0.850E+03 0.307E+02 -.142E+02 0.159E+02 -.147E-01 0.903E-02 0.173E-01
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.545E-03 -.181E-02 0.278E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.457E-03 -.719E-03 0.310E-02
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.251E-03 0.467E-03 0.410E-02
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.731E-03 -.237E-02 0.286E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.531E-03 0.245E-04 0.447E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.113E-02 -.302E-02 0.305E-02
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.417E-03 0.357E-03 0.445E-02
-.300E+02 0.427E+02 -.297E+02 0.353E+02 -.461E+02 0.254E+02 -.537E+01 0.348E+01 0.435E+01 -.108E-03 -.809E-03 -.423E-02
0.467E+02 0.545E+02 -.943E+02 -.526E+02 -.592E+02 0.908E+02 0.584E+01 0.466E+01 0.343E+01 0.104E-03 0.101E-02 -.301E-02
0.488E+02 -.754E+02 -.144E+03 -.537E+02 0.816E+02 0.143E+03 0.507E+01 -.636E+01 0.644E+00 -.497E-04 0.237E-02 -.102E-02
-.251E+02 0.750E+02 -.160E+03 0.275E+02 -.827E+02 0.161E+03 -.237E+01 0.775E+01 -.345E+00 0.217E-04 -.173E-02 -.149E-02
0.289E+02 -.430E+01 -.197E+03 -.332E+02 0.177E+01 0.203E+03 0.431E+01 0.254E+01 -.645E+01 -.100E-02 -.213E-03 -.849E-03
-.796E+02 -.497E+02 -.152E+03 0.861E+02 0.546E+02 0.153E+03 -.652E+01 -.499E+01 -.387E+00 0.131E-01 0.941E-02 0.322E-02
-.113E+02 -.147E+02 -.197E+03 0.142E+02 0.145E+02 0.205E+03 -.279E+01 0.403E-01 -.797E+01 -.239E-02 0.198E-02 0.849E-02
0.491E+02 -.675E+02 -.202E+03 -.515E+02 0.712E+02 0.209E+03 0.235E+01 -.370E+01 -.705E+01 -.194E-02 0.241E-02 0.395E-03
-----------------------------------------------------------------------------------------------
-.982E+02 -.787E+02 0.511E+02 0.526E-12 -.128E-12 0.122E-11 0.983E+02 0.788E+02 -.499E+02 -.274E-01 -.225E-01 -.114E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.028366 0.078785 -0.003274
3.59852 1.21201 7.19910 -0.074509 -0.054390 0.024766
2.95832 0.87338 14.28139 0.079970 0.018690 -0.163278
0.93550 3.87752 3.50982 -0.019530 -0.009780 0.091888
0.86725 3.72603 10.84013 -0.116389 0.337522 -0.627339
3.38170 3.61775 5.35951 0.014379 0.012682 0.069191
3.33650 3.41300 12.58683 0.073682 -0.160362 -0.218056
1.21249 6.15458 8.95201 -0.048833 -0.159270 0.094950
3.65594 6.08705 7.18763 0.007345 0.017983 0.114806
3.10212 5.80247 14.39796 0.016051 0.112372 -0.005107
1.06302 8.73520 3.43736 0.013823 -0.008420 0.095840
0.81718 8.54004 10.86348 0.338551 -0.104770 -0.042977
3.46113 8.49872 5.35635 -0.001978 -0.048128 0.091424
3.32561 8.19787 12.62761 0.124741 0.000841 -0.133509
6.04509 1.69179 9.06343 0.067024 -0.078428 -0.247782
8.42924 0.96791 7.22369 0.086925 -0.005215 -0.013956
7.90560 1.20277 14.46169 -0.104064 0.024065 0.053993
5.77098 3.59982 3.48316 0.014398 0.022762 0.077844
5.80366 4.14238 10.80307 -0.215870 0.863909 -0.278246
8.20936 3.39079 5.37960 0.035664 -0.000524 0.102390
8.12427 3.44568 12.56109 -0.000430 0.012487 -0.090825
6.11699 6.61877 9.02632 -0.048888 -0.080070 0.090409
8.49158 5.89577 7.15046 0.004473 0.030451 0.081509
7.90386 6.40477 15.30415 0.033116 0.122202 0.145779
5.84218 8.47711 3.46119 0.002152 0.013456 0.085656
5.70641 9.01642 10.85556 0.389439 -0.686494 0.553023
8.30775 8.28976 5.30811 0.004297 -0.010546 0.124737
8.14774 8.33588 12.77443 -0.003454 0.072567 0.040090
9.38797 3.77624 15.24736 -0.035721 0.086607 -0.096155
5.26166 2.19659 15.28154 0.040125 0.022267 -0.035733
5.77863 4.92360 16.84526 0.204583 -0.196885 0.198375
0.65333 0.17188 2.42458 -0.009900 -0.011814 -0.035491
0.74994 0.30361 10.27605 -0.114663 -0.029120 -0.026039
2.89341 2.36961 6.29161 -0.001618 0.038829 -0.018181
2.95832 1.84469 12.95687 -0.028565 -0.067205 0.017896
1.46045 2.64167 2.52413 0.009725 0.006905 -0.044544
1.47769 2.71859 9.72552 -0.032631 -0.104502 -0.023028
4.03057 4.79419 6.27937 0.011432 -0.108134 -0.059009
3.46148 4.29871 13.94588 -0.063199 -0.058199 -0.003280
4.48867 3.03385 4.31613 0.055649 -0.023428 -0.049365
4.32554 3.67707 11.26406 -0.511292 -0.643114 1.314352
2.12600 4.26732 4.55778 -0.072443 0.019320 -0.052710
1.89141 3.96730 12.04265 -0.042394 0.002477 0.026545
2.56083 0.70821 8.35057 0.040304 -0.004609 -0.022963
1.47464 0.70930 14.92779 -0.091600 0.061919 0.114146
0.09234 1.43359 7.87808 -0.026486 0.019596 -0.028294
8.73272 2.25469 15.42356 0.048724 -0.050838 0.023287
0.45069 5.09392 2.57366 0.007109 -0.001894 -0.021117
0.64666 5.15975 10.10701 -0.250172 0.127562 -0.347586
2.96019 7.25541 6.28748 -0.022812 0.083621 -0.067687
3.66198 6.71816 13.16887 -0.085870 -0.040743 -0.118707
1.57142 7.45479 2.50207 0.003896 -0.013697 -0.035987
1.35941 7.60751 9.65855 -0.040094 0.110279 0.064887
4.06550 9.69238 6.28906 0.019194 -0.062651 -0.039857
3.64269 9.20890 13.85959 0.018005 0.051428 0.041665
4.59993 7.91068 4.35144 0.057357 0.006630 -0.043948
4.24174 8.50351 11.33393 0.314202 0.178128 -0.314260
2.23129 9.13437 4.50555 -0.068347 0.021862 -0.053773
1.78069 8.43245 12.17768 -0.176580 0.069695 -0.060852
2.65578 5.64968 8.40041 0.029482 0.022587 -0.054501
0.23574 6.28246 7.66394 0.004928 0.046861 -0.053951
8.97699 5.24843 15.90070 -0.008199 0.199218 0.026311
5.39286 9.64919 2.45196 0.024623 -0.019049 -0.030668
5.56414 0.80571 10.34677 0.086251 -0.064173 0.274237
7.92117 1.92295 6.01240 -0.026878 0.061980 -0.025132
7.62071 1.95591 13.03059 -0.028206 0.039755 -0.008909
6.29447 2.33133 2.54012 -0.008391 -0.007189 -0.033860
6.37552 3.18754 9.61375 0.065149 -0.050812 0.203910
8.52188 4.35878 6.64657 -0.011016 -0.108745 -0.087920
8.94685 4.18360 13.72812 0.021266 -0.009139 0.066160
9.45771 3.23266 4.35854 0.093687 -0.017289 -0.080171
9.17844 3.20512 11.41567 1.142428 -0.316207 -1.761653
6.93539 3.97313 4.56129 -0.071041 0.020172 -0.052507
6.83887 4.25842 12.05509 0.023267 0.006995 0.019884
7.34988 0.97375 8.43341 -0.108835 0.028386 0.078484
6.49254 1.04484 15.29758 -0.183890 0.113578 0.024298
4.90850 1.83569 7.92020 0.047765 0.015500 0.063696
3.83242 1.45867 15.53739 0.041543 0.085613 -0.018956
5.35614 4.78866 2.48025 0.010969 0.009819 -0.049498
5.68422 5.66589 10.26642 -0.188824 0.036332 -0.312117
8.00619 6.80270 5.89388 -0.019035 0.075339 -0.067864
8.05055 6.99377 13.74413 -0.045522 -0.056628 0.216534
6.33458 7.19421 2.52223 0.011689 0.001800 -0.031917
6.27448 8.11851 9.63065 -0.013431 0.130591 -0.040118
8.62408 9.22829 6.60010 0.001299 -0.072901 -0.060156
8.59921 9.53792 13.92468 -0.032971 -0.088863 0.005552
9.55504 8.15649 4.28762 0.095460 -0.006918 -0.075396
9.08290 8.09782 11.38952 -0.885774 0.255337 1.976961
7.03777 8.88650 4.49301 -0.088016 0.050160 -0.077467
6.71485 8.84156 12.16940 -0.113514 0.043268 -0.073066
7.51958 6.08489 8.43223 -0.013412 -0.010386 -0.016163
6.44579 5.71063 15.55426 0.256468 0.122633 -0.126695
5.02470 6.66391 7.83341 -0.026101 0.019262 -0.073145
3.95084 5.94560 15.78349 -0.011994 -0.006212 0.022688
5.33013 3.42676 16.32930 0.117582 -0.158304 -0.000034
5.27562 2.68748 13.69450 0.042062 -0.064923 0.229272
8.10989 7.62441 16.39678 -0.012334 0.050917 -0.158185
1.17059 3.57554 15.76033 0.035884 0.028136 0.003965
1.57932 6.32007 14.64952 -0.230788 0.049040 -0.017045
6.99651 4.52786 17.95075 0.022911 0.148805 -0.290725
4.76688 5.72256 17.91723 0.043898 -0.096454 0.026516
0.96103 1.11568 2.52083 -0.000622 -0.003493 0.005949
1.90207 2.92574 1.70741 0.006772 -0.012142 0.019903
0.89076 5.98822 2.57460 -0.000924 -0.008853 0.011372
2.00258 7.70348 1.66802 0.000951 -0.009829 0.035664
5.72800 0.84158 2.53904 0.001838 -0.012790 -0.011799
6.67070 2.59686 1.68494 0.001449 -0.005977 0.023985
5.73064 5.71084 2.54542 0.006358 -0.005964 0.008619
6.72419 7.44694 1.66909 0.007920 -0.013336 0.031521
5.97100 2.23073 13.16500 -0.074821 0.053620 0.041082
0.79596 0.15664 14.49855 -0.092276 -0.064337 -0.045559
7.49169 8.37256 16.29222 0.144177 -0.081569 0.080243
1.43582 2.63185 15.78820 0.006192 0.037504 0.004171
1.08531 5.99928 15.42768 0.045660 0.006655 -0.055234
7.75472 5.13871 17.97927 -0.011117 -0.109022 -0.034522
5.10606 5.70618 18.82372 0.171381 -0.106729 0.157098
3.64464 6.39246 16.59338 -0.103015 0.003700 -0.149675
-----------------------------------------------------------------------------------
total drift: 0.018850 0.022174 0.040410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3320495515 eV
energy without entropy= -846.4666225076 energy(sigma->0) = -846.37690720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.125
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.998 0.513 2.143
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.927 0.452 1.995
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.623 0.960 0.478 2.061
30 0.620 0.956 0.479 2.055
31 0.607 0.913 0.446 1.967
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
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 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
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 2.965 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
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 4.246
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 2.949 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.975 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.239 2.992 0.009 4.241
95 1.227 2.995 0.004 4.226
96 1.246 2.974 0.010 4.231
97 1.245 2.947 0.011 4.203
98 1.246 2.957 0.011 4.213
99 1.242 2.967 0.010 4.219
100 1.247 2.936 0.010 4.194
101 1.248 2.949 0.011 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.162
117 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 108.11 239.27 16.08 363.46
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1091.671
User time (sec): 875.635
System time (sec): 216.036
Elapsed time (sec): 1092.326
Maximum memory used (kb): 946292.
Average memory used (kb): N/A
Minor page faults: 333781
Major page faults: 0
Voluntary context switches: 24672