./iterations/neb0_image09_iter40_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 08:58:37
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 39 1.62 94 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.689 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.67 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.664- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.674- 117 0.97 10 1.62
95 0.560 0.338 0.700- 30 1.61 31 1.64
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.832 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.66
101 0.525 0.571 0.766- 116 0.96 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.96
117 0.372 0.683 0.703- 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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304191640 0.089822240 0.609487270
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340840000 0.351544080 0.537417030
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317174550 0.598762780 0.614291430
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339282380 0.841633100 0.538677040
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812002920 0.122671240 0.616895820
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831513730 0.353890240 0.536178450
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814152990 0.657640900 0.653325810
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834437690 0.856533180 0.545260160
0.964092710 0.388836940 0.650562730
0.543541270 0.218722030 0.653427870
0.624779870 0.483935630 0.722075860
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307202060 0.189689250 0.553204660
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353809930 0.442805250 0.595704870
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191416960 0.406066610 0.514671400
0.260968990 0.073721060 0.356579720
0.150895170 0.075488490 0.636829060
0.007642540 0.148162020 0.336411780
0.895614160 0.232089370 0.657809970
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373979050 0.688677960 0.560250780
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371982720 0.943867360 0.591883140
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180543790 0.867802490 0.519887680
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931742490 0.544855830 0.677320700
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780877290 0.200471340 0.555950570
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914377950 0.430461850 0.586293290
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699625220 0.437356770 0.514775390
0.752439570 0.100971920 0.360115750
0.667577950 0.099118050 0.652195790
0.501895550 0.189427200 0.338209490
0.394454100 0.147618340 0.663504420
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822873470 0.719089660 0.586974230
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884243220 0.978846150 0.593718730
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687107840 0.908782910 0.519565750
0.769855280 0.625497020 0.360065400
0.671392170 0.573301450 0.665129780
0.513820880 0.684917630 0.334504850
0.399272320 0.618401100 0.673900410
0.560231470 0.337883650 0.700472110
0.544029700 0.277983290 0.587393890
0.832460220 0.783127800 0.699599430
0.120892750 0.365388540 0.671804610
0.158310820 0.650605650 0.621689280
0.758403350 0.434302020 0.760792220
0.524765280 0.570781120 0.765892670
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613604900 0.232796540 0.563412580
0.081394090 0.018360460 0.618362780
0.770323610 0.860697180 0.695643440
0.145920390 0.267903360 0.672673360
0.106043960 0.618131510 0.654664750
0.829107030 0.502999860 0.766591580
0.551198130 0.557961630 0.805192560
0.371698820 0.682888930 0.703326980
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30419164 0.08982224 0.60948727
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34084000 0.35154408 0.53741703
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31717455 0.59876278 0.61429143
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33928238 0.84163310 0.53867704
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81200292 0.12267124 0.61689582
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83151373 0.35389024 0.53617845
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81415299 0.65764090 0.65332581
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83443769 0.85653318 0.54526016
0.96409271 0.38883694 0.65056273
0.54354127 0.21872203 0.65342787
0.62477987 0.48393563 0.72207586
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30720206 0.18968925 0.55320466
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35380993 0.44280525 0.59570487
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141696 0.40606661 0.51467140
0.26096899 0.07372106 0.35657972
0.15089517 0.07548849 0.63682906
0.00764254 0.14816202 0.33641178
0.89561416 0.23208937 0.65780997
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37397905 0.68867796 0.56025078
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37198272 0.94386736 0.59188314
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18054379 0.86780249 0.51988768
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93174249 0.54485583 0.67732070
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78087729 0.20047134 0.55595057
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91437795 0.43046185 0.58629329
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69962522 0.43735677 0.51477539
0.75243957 0.10097192 0.36011575
0.66757795 0.09911805 0.65219579
0.50189555 0.18942720 0.33820949
0.39445410 0.14761834 0.66350442
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82287347 0.71908966 0.58697423
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88424322 0.97884615 0.59371873
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68710784 0.90878291 0.51956575
0.76985528 0.62549702 0.36006540
0.67139217 0.57330145 0.66512978
0.51382088 0.68491763 0.33450485
0.39927232 0.61840110 0.67390041
0.56023147 0.33788365 0.70047211
0.54402970 0.27798329 0.58739389
0.83246022 0.78312780 0.69959943
0.12089275 0.36538854 0.67180461
0.15831082 0.65060565 0.62168928
0.75840335 0.43430202 0.76079222
0.52476528 0.57078112 0.76589267
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61360490 0.23279654 0.56341258
0.08139409 0.01836046 0.61836278
0.77032361 0.86069718 0.69564344
0.14592039 0.26790336 0.67267336
0.10604396 0.61813151 0.65466475
0.82910703 0.50299986 0.76659158
0.55119813 0.55796163 0.80519256
0.37169882 0.68288893 0.70332698
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96414068 0.87525665 14.27887273
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32125403 3.42555801 12.59043421
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09065031 5.83453613 14.39142305
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30607608 8.20114225 12.61995332
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91241629 1.19534782 14.45243786
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10253587 3.44841974 12.56141715
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93336726 6.40826337 15.30590801
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13102787 8.34633340 12.77418055
9.39442788 3.78895157 15.24117546
5.29644007 2.13129745 15.30829904
6.08805498 4.71562364 16.91656218
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99347518 1.84839275 12.96030175
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44763718 4.31483605 13.95598307
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86522811 3.95684299 12.05755686
2.54296535 0.71836160 8.35383557
1.47037082 0.73558400 14.91942743
0.07447136 1.44373813 7.88134753
8.72715097 2.26155309 15.41096148
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64417154 6.71069842 13.12537599
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62471866 9.19734559 13.86644880
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75927646 8.45614516 12.17976220
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07919698 5.30924956 15.86805262
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60911819 1.95345689 13.02463205
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90999135 4.19455801 13.73549158
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81737202 4.26174432 12.05999311
7.33201195 0.98390270 8.43667655
6.50509317 0.96583800 15.27943427
4.89063085 1.84583925 7.92346370
3.84368698 1.43844034 15.54436923
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01834241 7.00703976 13.75144443
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61634889 9.53819012 13.90945242
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69539867 8.85547149 12.17222013
7.50171620 6.09504312 8.43549697
6.54226015 5.58643279 15.58244764
5.00683508 6.67405656 7.83667258
3.89063725 6.02589821 15.78792316
5.45907472 3.29244641 16.41043644
5.30119949 2.70875813 13.76127609
8.11175877 7.63104788 16.38999157
1.17801764 3.56046286 15.73882343
1.54263129 6.33970965 14.56473751
7.39012493 4.23197786 17.82359668
5.11348081 5.56187388 17.94308839
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.97916250 2.26844398 13.19944963
0.79313006 0.17891020 14.48680533
7.50627976 8.38690875 16.29731191
1.42189497 2.61053607 15.75917622
1.03332628 6.02327124 15.33727627
8.07908421 4.90139160 17.95946223
5.37105096 5.43695667 18.86379363
3.62195225 6.65428826 16.47731942
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236676E+04 (-0.2386336E+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 = 46155.04823870
-Hartree energ DENC = -76260.47607209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93248839
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01344900
eigenvalues EBANDS = -1930.90159574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.67642467 eV
energy without entropy = 4236.66297567 energy(sigma->0) = 4236.67194167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4663183E+04 (-0.4562761E+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 = 46155.04823870
-Hartree energ DENC = -76260.47607209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93248839
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01225638
eigenvalues EBANDS = -6594.08348578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.50665799 eV
energy without entropy = -426.51891437 energy(sigma->0) = -426.51074345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163467E+03 (-0.5141601E+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 = 46155.04823870
-Hartree energ DENC = -76260.47607209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93248839
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18360270
eigenvalues EBANDS = -7110.60148880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.85331469 eV
energy without entropy = -943.03691739 energy(sigma->0) = -942.91451559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237881E+02 (-0.1233326E+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 = 46155.04823870
-Hartree energ DENC = -76260.47607209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93248839
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18774681
eigenvalues EBANDS = -7122.98444135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23212313 eV
energy without entropy = -955.41986994 energy(sigma->0) = -955.29470540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4075996E+00 (-0.4070636E+00)
number of electron 560.0000427 magnetization
augmentation part 51.8804291 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -76260.47607209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93248839
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18753816
eigenvalues EBANDS = -7123.39183233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63972276 eV
energy without entropy = -955.82726092 energy(sigma->0) = -955.70223548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080051E+03 (-0.4715003E+02)
number of electron 560.0000355 magnetization
augmentation part 42.2408386 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -77584.46321650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78980340
PAW double counting = 45906.06386329 -45509.42988076
entropy T*S EENTRO = 0.06534225
eigenvalues EBANDS = -5751.42591831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63459694 eV
energy without entropy = -847.69993919 energy(sigma->0) = -847.65637769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5659566E+00 (-0.1467249E+01)
number of electron 560.0000353 magnetization
augmentation part 41.5580833 magnetization
Broyden mixing:
rms(total) = 0.14764E+01 rms(broyden)= 0.14761E+01
rms(prec ) = 0.15066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.2840 1.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -77803.40941645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93885632
PAW double counting = 65532.95444469 -65135.99920710
entropy T*S EENTRO = 0.10722363
eigenvalues EBANDS = -5543.42595115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06864036 eV
energy without entropy = -847.17586399 energy(sigma->0) = -847.10438157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3420786E+00 (-0.1780103E+00)
number of electron 560.0000357 magnetization
augmentation part 41.7736008 magnetization
Broyden mixing:
rms(total) = 0.60642E+00 rms(broyden)= 0.60634E+00
rms(prec ) = 0.62511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
1.0721 1.0721 2.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -77918.26186238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98011553
PAW double counting = 75853.45748394 -75456.53090171
entropy T*S EENTRO = 0.04965693
eigenvalues EBANDS = -5432.18646371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72656172 eV
energy without entropy = -846.77621864 energy(sigma->0) = -846.74311403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.8470641E-01 (-0.6863022E-01)
number of electron 560.0000357 magnetization
augmentation part 41.7034765 magnetization
Broyden mixing:
rms(total) = 0.15459E+00 rms(broyden)= 0.15425E+00
rms(prec ) = 0.17043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
2.4576 1.1238 1.1238 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78038.39057243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21825167
PAW double counting = 82999.74049991 -82603.37451909
entropy T*S EENTRO = 0.06672285
eigenvalues EBANDS = -5316.66764792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64185531 eV
energy without entropy = -846.70857816 energy(sigma->0) = -846.66409626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.1068847E-01 (-0.1672356E-01)
number of electron 560.0000357 magnetization
augmentation part 41.6725064 magnetization
Broyden mixing:
rms(total) = 0.12637E+00 rms(broyden)= 0.12576E+00
rms(prec ) = 0.14274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.4997 1.2864 1.0614 0.8410 0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78062.85945492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07890418
PAW double counting = 83216.50031769 -82820.14451467
entropy T*S EENTRO = 0.08340460
eigenvalues EBANDS = -5293.05523341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63116684 eV
energy without entropy = -846.71457144 energy(sigma->0) = -846.65896838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.3853407E-01 (-0.4619445E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6649614 magnetization
Broyden mixing:
rms(total) = 0.78153E-01 rms(broyden)= 0.77855E-01
rms(prec ) = 0.96941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
2.4877 1.6721 0.9751 0.9494 0.9494 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78077.11401020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32838048
PAW double counting = 83119.22536943 -82722.83024938
entropy T*S EENTRO = 0.12519493
eigenvalues EBANDS = -5279.09272773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59263278 eV
energy without entropy = -846.71782771 energy(sigma->0) = -846.63436442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.2661845E-02 (-0.1737262E-01)
number of electron 560.0000354 magnetization
augmentation part 41.6716280 magnetization
Broyden mixing:
rms(total) = 0.12346E+00 rms(broyden)= 0.12281E+00
rms(prec ) = 0.14816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
2.5499 1.3198 1.0813 1.0635 1.0635 0.4222 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78087.85782811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43196166
PAW double counting = 82845.10966232 -82448.65240297
entropy T*S EENTRO = 0.13165975
eigenvalues EBANDS = -5268.52375696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59529462 eV
energy without entropy = -846.72695437 energy(sigma->0) = -846.63918121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1449473E-01 (-0.1453762E-01)
number of electron 560.0000356 magnetization
augmentation part 41.6715934 magnetization
Broyden mixing:
rms(total) = 0.67088E-01 rms(broyden)= 0.65982E-01
rms(prec ) = 0.85630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
2.5581 1.5880 1.0779 1.0779 1.0463 0.4897 0.4897 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78095.97745365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50793292
PAW double counting = 82910.51755600 -82514.05230682
entropy T*S EENTRO = 0.13592196
eigenvalues EBANDS = -5260.47785999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58079989 eV
energy without entropy = -846.71672185 energy(sigma->0) = -846.62610721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8570359E-02 (-0.3776332E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6693527 magnetization
Broyden mixing:
rms(total) = 0.33065E-01 rms(broyden)= 0.32830E-01
rms(prec ) = 0.43142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
2.5665 1.8549 1.0984 1.0984 1.0370 0.5948 0.5948 0.4868 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78103.84709187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59322304
PAW double counting = 82768.26505913 -82371.76936634
entropy T*S EENTRO = 0.13915745
eigenvalues EBANDS = -5252.71862063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57222953 eV
energy without entropy = -846.71138698 energy(sigma->0) = -846.61861535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1633173E-02 (-0.1453039E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6680701 magnetization
Broyden mixing:
rms(total) = 0.29379E-01 rms(broyden)= 0.29219E-01
rms(prec ) = 0.39797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.5420 2.5420 1.0459 1.0459 0.9737 0.9737 0.5355 0.5355 0.4749 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78114.69399066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66861196
PAW double counting = 82631.37927483 -82234.84931828
entropy T*S EENTRO = 0.14228738
eigenvalues EBANDS = -5241.98287127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57059636 eV
energy without entropy = -846.71288374 energy(sigma->0) = -846.61802548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.4938219E-03 (-0.7250689E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6666058 magnetization
Broyden mixing:
rms(total) = 0.43261E-01 rms(broyden)= 0.43152E-01
rms(prec ) = 0.57777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1089
2.5550 2.5550 1.2506 1.2506 1.0480 1.0480 0.7429 0.5031 0.5031 0.5045
0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78128.03899443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74658571
PAW double counting = 82458.30420720 -82061.73415528
entropy T*S EENTRO = 0.14555277
eigenvalues EBANDS = -5228.75969584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57109018 eV
energy without entropy = -846.71664295 energy(sigma->0) = -846.61960777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1549563E-02 (-0.1176232E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6672151 magnetization
Broyden mixing:
rms(total) = 0.14337E-01 rms(broyden)= 0.13902E-01
rms(prec ) = 0.19810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.6723 2.4723 1.3750 1.3750 1.0465 1.0465 0.8000 0.8000 0.4918 0.4918
0.4285 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78136.47559401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77099405
PAW double counting = 82466.98841904 -82070.40885520
entropy T*S EENTRO = 0.14566455
eigenvalues EBANDS = -5220.35557873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56954062 eV
energy without entropy = -846.71520516 energy(sigma->0) = -846.61809547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1994943E-02 (-0.2787883E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6675755 magnetization
Broyden mixing:
rms(total) = 0.94254E-02 rms(broyden)= 0.93381E-02
rms(prec ) = 0.14213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
2.9209 2.5237 1.3296 1.3296 1.1139 1.1139 0.8830 0.8830 0.6617 0.4852
0.4852 0.4251 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78143.59937220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79742333
PAW double counting = 82478.96148414 -82082.37852174
entropy T*S EENTRO = 0.14759122
eigenvalues EBANDS = -5213.26555001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57153556 eV
energy without entropy = -846.71912678 energy(sigma->0) = -846.62073263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.2612009E-02 (-0.1647617E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6669695 magnetization
Broyden mixing:
rms(total) = 0.93802E-02 rms(broyden)= 0.93342E-02
rms(prec ) = 0.13416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
3.4101 2.5695 1.4630 1.4630 1.2146 1.2146 0.9241 0.9241 0.7005 0.7005
0.4805 0.4805 0.4274 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78150.89090465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82855444
PAW double counting = 82472.20106882 -82075.61379433
entropy T*S EENTRO = 0.14876547
eigenvalues EBANDS = -5206.01324700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57414757 eV
energy without entropy = -846.72291303 energy(sigma->0) = -846.62373606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3328605E-02 (-0.1158733E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6665079 magnetization
Broyden mixing:
rms(total) = 0.87100E-02 rms(broyden)= 0.87006E-02
rms(prec ) = 0.11472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
3.9484 2.5970 2.0055 1.0693 1.0693 1.1327 1.1595 1.1595 0.7247 0.7247
0.5644 0.4864 0.4864 0.4231 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78157.66726739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84581439
PAW double counting = 82486.40485058 -82089.81736186
entropy T*S EENTRO = 0.14917405
eigenvalues EBANDS = -5199.25809563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57747617 eV
energy without entropy = -846.72665022 energy(sigma->0) = -846.62720085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1821428E-02 (-0.4046768E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6663583 magnetization
Broyden mixing:
rms(total) = 0.42927E-02 rms(broyden)= 0.42638E-02
rms(prec ) = 0.55905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
4.5198 2.5892 2.1522 1.1788 1.1788 1.2437 1.1488 1.1488 0.8552 0.7607
0.7607 0.4850 0.4850 0.5486 0.4233 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78161.21594500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85121813
PAW double counting = 82501.57237476 -82104.98627416
entropy T*S EENTRO = 0.14945883
eigenvalues EBANDS = -5195.71553985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57929760 eV
energy without entropy = -846.72875643 energy(sigma->0) = -846.62911721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1526620E-02 (-0.3298013E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6666668 magnetization
Broyden mixing:
rms(total) = 0.37018E-02 rms(broyden)= 0.36674E-02
rms(prec ) = 0.44951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
5.3571 2.6675 2.4215 1.6215 1.0435 1.0435 1.1204 1.1204 0.9680 0.9680
0.7617 0.7617 0.4843 0.4843 0.5256 0.4249 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78163.42136839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85160160
PAW double counting = 82512.88357493 -82116.29928742
entropy T*S EENTRO = 0.14951878
eigenvalues EBANDS = -5193.51027341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58082422 eV
energy without entropy = -846.73034300 energy(sigma->0) = -846.63066381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1052709E-02 (-0.1461662E-04)
number of electron 560.0000356 magnetization
augmentation part 41.6663858 magnetization
Broyden mixing:
rms(total) = 0.22395E-02 rms(broyden)= 0.22157E-02
rms(prec ) = 0.29003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
6.1157 2.6077 2.6077 1.4903 1.4903 1.0454 1.0454 1.0939 1.0939 0.7974
0.7974 0.8240 0.8240 0.2372 0.4837 0.4837 0.4251 0.5134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78165.14267831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85334398
PAW double counting = 82523.36288353 -82126.78148855
entropy T*S EENTRO = 0.14962508
eigenvalues EBANDS = -5191.78897234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58187693 eV
energy without entropy = -846.73150201 energy(sigma->0) = -846.63175196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.3509465E-03 (-0.8317063E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6663678 magnetization
Broyden mixing:
rms(total) = 0.18706E-02 rms(broyden)= 0.18535E-02
rms(prec ) = 0.22876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
6.5728 2.6781 2.3921 2.1785 1.4677 1.1318 1.1318 1.0478 1.0478 0.7750
0.7750 0.8317 0.8317 0.6804 0.2372 0.4835 0.4835 0.4256 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78165.59562273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85309873
PAW double counting = 82525.04842754 -82128.46725478
entropy T*S EENTRO = 0.14940771
eigenvalues EBANDS = -5191.33569404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58222788 eV
energy without entropy = -846.73163559 energy(sigma->0) = -846.63203045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.2650304E-03 (-0.3097588E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6664138 magnetization
Broyden mixing:
rms(total) = 0.92032E-03 rms(broyden)= 0.91314E-03
rms(prec ) = 0.11018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
7.1599 2.9658 2.4303 2.4303 1.5410 1.0751 1.0751 1.0350 1.0350 0.9370
0.9370 0.7544 0.7544 0.8254 0.7394 0.2372 0.4835 0.4835 0.4256 0.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78165.92857085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85271049
PAW double counting = 82522.64668172 -82126.06527464
entropy T*S EENTRO = 0.14943709
eigenvalues EBANDS = -5191.00288640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58249291 eV
energy without entropy = -846.73192999 energy(sigma->0) = -846.63230527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1544954E-03 (-0.1211550E-05)
number of electron 560.0000356 magnetization
augmentation part 41.6663874 magnetization
Broyden mixing:
rms(total) = 0.53994E-03 rms(broyden)= 0.53865E-03
rms(prec ) = 0.66951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
7.5381 3.2387 2.4328 2.4328 1.5818 1.1341 1.1341 1.1770 1.1770 1.0472
0.8843 0.8843 0.7773 0.7773 0.7944 0.2372 0.6446 0.4835 0.4835 0.4257
0.4928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78166.02975871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85236235
PAW double counting = 82522.63077663 -82126.04966398
entropy T*S EENTRO = 0.14934431
eigenvalues EBANDS = -5190.90111768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58264740 eV
energy without entropy = -846.73199171 energy(sigma->0) = -846.63242884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5663190E-04 (-0.9083749E-06)
number of electron 560.0000356 magnetization
augmentation part 41.6663355 magnetization
Broyden mixing:
rms(total) = 0.37444E-03 rms(broyden)= 0.37285E-03
rms(prec ) = 0.45544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
7.5170 3.2651 2.4914 2.2844 2.2844 1.2187 1.2187 1.0822 1.0822 0.9435
0.9435 0.7630 0.7630 0.8697 0.8697 0.2372 0.4835 0.4835 0.6408 0.6408
0.4257 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78166.07665442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85280785
PAW double counting = 82522.84925056 -82126.26819681
entropy T*S EENTRO = 0.14930906
eigenvalues EBANDS = -5190.85462998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58270403 eV
energy without entropy = -846.73201309 energy(sigma->0) = -846.63247372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2427348E-04 (-0.2686971E-06)
number of electron 560.0000356 magnetization
augmentation part 41.6663410 magnetization
Broyden mixing:
rms(total) = 0.40146E-03 rms(broyden)= 0.40118E-03
rms(prec ) = 0.49905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
7.7650 3.7758 2.5681 2.5681 2.5420 1.3064 1.3064 1.0690 1.0690 1.1082
1.1082 0.9049 0.9049 0.7723 0.7723 0.7820 0.7820 0.2372 0.6560 0.4835
0.4835 0.4257 0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78166.06909968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85276095
PAW double counting = 82522.50913834 -82125.92795089
entropy T*S EENTRO = 0.14930739
eigenvalues EBANDS = -5190.86229410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58272831 eV
energy without entropy = -846.73203570 energy(sigma->0) = -846.63249744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1845087E-04 (-0.1862946E-06)
number of electron 560.0000356 magnetization
augmentation part 41.6663587 magnetization
Broyden mixing:
rms(total) = 0.24138E-03 rms(broyden)= 0.24035E-03
rms(prec ) = 0.26492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
8.0162 4.1108 2.6416 2.4214 2.4214 1.4016 1.1577 1.1577 1.0777 1.0777
1.0789 1.0789 0.9996 0.7642 0.7642 0.8088 0.8088 0.7777 0.2372 0.4835
0.4835 0.6516 0.4257 0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78166.06967753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85255930
PAW double counting = 82522.06352078 -82125.48225737
entropy T*S EENTRO = 0.14928331
eigenvalues EBANDS = -5190.86158494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58274676 eV
energy without entropy = -846.73203006 energy(sigma->0) = -846.63250786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2961780E-05 (-0.8986187E-07)
number of electron 560.0000356 magnetization
augmentation part 41.6663587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.04823870
-Hartree energ DENC = -78166.06594393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85253061
PAW double counting = 82521.76816292 -82125.18683694
entropy T*S EENTRO = 0.14926109
eigenvalues EBANDS = -5190.86533316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58274972 eV
energy without entropy = -846.73201081 energy(sigma->0) = -846.63250342
--------------------------------------------------------------------------------------------------------
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 -90.0976 2 -90.1115 3 -90.1334 4 -89.9207 5 -89.9715
6 -90.1061 7 -90.2771 8 -90.0452 9 -90.0659 10 -89.6220
11 -89.9201 12 -90.2319 13 -90.1038 14 -90.0150 15 -90.2191
16 -90.0721 17 -90.9506 18 -89.9244 19 -90.1845 20 -90.0747
21 -90.2428 22 -90.0141 23 -89.9984 24 -90.5318 25 -89.9252
26 -90.3381 27 -90.0857 28 -91.0662 29 -90.6296 30 -90.3990
31 -90.1346 32 -75.4748 33 -76.0977 34 -75.9863 35 -76.0267
36 -76.4692 37 -75.9438 38 -75.9809 39 -75.6582 40 -75.9871
41 -76.1220 42 -76.0084 43 -75.7409 44 -75.9727 45 -76.2563
46 -75.9473 47 -76.4874 48 -75.4571 49 -75.9357 50 -75.9409
51 -75.8371 52 -76.4559 53 -76.0572 54 -75.9981 55 -76.1140
56 -75.9946 57 -76.0897 58 -76.0044 59 -76.1605 60 -75.9401
61 -75.9101 62 -76.3281 63 -75.4635 64 -76.2596 65 -75.9483
66 -76.7011 67 -76.5022 68 -76.2013 69 -75.9491 70 -76.3678
71 -76.0073 72 -76.1866 73 -76.0007 74 -76.3387 75 -76.0139
76 -76.4890 77 -76.0634 78 -76.1795 79 -75.4614 80 -75.8794
81 -75.9290 82 -76.3771 83 -76.5068 84 -75.9915 85 -75.9778
86 -76.7264 87 -76.0170 88 -76.3378 89 -76.0131 90 -76.2366
91 -75.9499 92 -76.0044 93 -75.9627 94 -75.7893 95 -76.2495
96 -76.1841 97 -76.1247 98 -76.1307 99 -75.7466 100 -75.7798
101 -75.9664 102 -38.9545 103 -40.7000 104 -38.9675 105 -40.6787
106 -38.9367 107 -40.7272 108 -38.9549 109 -40.7329 110 -40.1785
111 -40.2379 112 -40.3812 113 -39.9848 114 -39.7816 115 -40.1210
116 -40.3752 117 -40.0453
E-fermi : -2.3051 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1928 2.00000
2 -21.6824 2.00000
3 -21.6142 2.00000
4 -21.5206 2.00000
5 -21.4930 2.00000
6 -21.3798 2.00000
7 -21.3721 2.00000
8 -21.3462 2.00000
9 -21.3151 2.00000
10 -21.2781 2.00000
11 -21.2689 2.00000
12 -21.2513 2.00000
13 -21.1769 2.00000
14 -21.1087 2.00000
15 -21.0119 2.00000
16 -20.9644 2.00000
17 -20.9185 2.00000
18 -20.9070 2.00000
19 -20.8151 2.00000
20 -20.8074 2.00000
21 -20.7709 2.00000
22 -20.7644 2.00000
23 -20.7488 2.00000
24 -20.6873 2.00000
25 -20.5804 2.00000
26 -20.5148 2.00000
27 -20.4407 2.00000
28 -20.4041 2.00000
29 -20.3375 2.00000
30 -20.3217 2.00000
31 -20.3086 2.00000
32 -20.2764 2.00000
33 -20.2438 2.00000
34 -20.1822 2.00000
35 -20.1680 2.00000
36 -20.1165 2.00000
37 -20.0906 2.00000
38 -20.0812 2.00000
39 -20.0533 2.00000
40 -20.0226 2.00000
41 -19.9902 2.00000
42 -19.9363 2.00000
43 -19.9260 2.00000
44 -19.9115 2.00000
45 -19.8723 2.00000
46 -19.8484 2.00000
47 -19.8244 2.00000
48 -19.8073 2.00000
49 -19.7981 2.00000
50 -19.7430 2.00000
51 -19.7316 2.00000
52 -19.7250 2.00000
53 -19.7040 2.00000
54 -19.6858 2.00000
55 -19.6683 2.00000
56 -19.6649 2.00000
57 -19.6578 2.00000
58 -19.6510 2.00000
59 -19.6367 2.00000
60 -19.6364 2.00000
61 -19.6280 2.00000
62 -19.6188 2.00000
63 -19.6151 2.00000
64 -19.5973 2.00000
65 -19.5825 2.00000
66 -19.5681 2.00000
67 -19.5565 2.00000
68 -19.5487 2.00000
69 -19.5455 2.00000
70 -19.4165 2.00000
71 -11.5298 2.00000
72 -11.0951 2.00000
73 -11.0068 2.00000
74 -10.7632 2.00000
75 -10.7482 2.00000
76 -10.7147 2.00000
77 -10.6945 2.00000
78 -10.6549 2.00000
79 -10.6225 2.00000
80 -10.4824 2.00000
81 -10.3244 2.00000
82 -9.9663 2.00000
83 -9.9510 2.00000
84 -9.8815 2.00000
85 -9.7767 2.00000
86 -9.7635 2.00000
87 -9.7446 2.00000
88 -9.6843 2.00000
89 -9.6712 2.00000
90 -9.5735 2.00000
91 -9.5575 2.00000
92 -9.2388 2.00000
93 -9.0028 2.00000
94 -8.8991 2.00000
95 -8.8609 2.00000
96 -8.7959 2.00000
97 -8.7394 2.00000
98 -8.7212 2.00000
99 -8.6140 2.00000
100 -8.5693 2.00000
101 -8.5386 2.00000
102 -8.5009 2.00000
103 -8.4123 2.00000
104 -8.3432 2.00000
105 -8.2872 2.00000
106 -8.2286 2.00000
107 -8.1700 2.00000
108 -8.1168 2.00000
109 -8.0279 2.00000
110 -8.0174 2.00000
111 -8.0077 2.00000
112 -7.9870 2.00000
113 -7.9000 2.00000
114 -7.8794 2.00000
115 -7.8710 2.00000
116 -7.8313 2.00000
117 -7.8157 2.00000
118 -7.7997 2.00000
119 -7.7481 2.00000
120 -7.7176 2.00000
121 -7.6938 2.00000
122 -7.6456 2.00000
123 -7.6407 2.00000
124 -7.6029 2.00000
125 -7.5562 2.00000
126 -7.5294 2.00000
127 -7.5097 2.00000
128 -7.4751 2.00000
129 -7.4653 2.00000
130 -7.4367 2.00000
131 -7.3993 2.00000
132 -7.3944 2.00000
133 -7.3429 2.00000
134 -7.3310 2.00000
135 -7.3290 2.00000
136 -7.2379 2.00000
137 -7.1871 2.00000
138 -7.1664 2.00000
139 -6.9463 2.00000
140 -6.8599 2.00000
141 -6.7166 2.00000
142 -6.3435 2.00000
143 -6.0570 2.00000
144 -5.8097 2.00000
145 -5.7386 2.00000
146 -5.6612 2.00000
147 -5.6598 2.00000
148 -5.5816 2.00000
149 -5.4986 2.00000
150 -5.4652 2.00000
151 -5.4208 2.00000
152 -5.4047 2.00000
153 -5.3816 2.00000
154 -5.3469 2.00000
155 -5.3312 2.00000
156 -5.2880 2.00000
157 -5.2691 2.00000
158 -5.2670 2.00000
159 -5.2419 2.00000
160 -5.2130 2.00000
161 -5.1866 2.00000
162 -5.1503 2.00000
163 -5.1339 2.00000
164 -5.1220 2.00000
165 -5.1054 2.00000
166 -5.0867 2.00000
167 -5.0316 2.00000
168 -4.9905 2.00000
169 -4.9568 2.00000
170 -4.9280 2.00000
171 -4.9052 2.00000
172 -4.8840 2.00000
173 -4.8782 2.00000
174 -4.8349 2.00000
175 -4.8229 2.00000
176 -4.8064 2.00000
177 -4.7826 2.00000
178 -4.7537 2.00000
179 -4.7076 2.00000
180 -4.6955 2.00000
181 -4.6678 2.00000
182 -4.6420 2.00000
183 -4.6340 2.00000
184 -4.6201 2.00000
185 -4.5804 2.00000
186 -4.5590 2.00000
187 -4.5452 2.00000
188 -4.5350 2.00000
189 -4.5317 2.00000
190 -4.5126 2.00000
191 -4.4951 2.00000
192 -4.4397 2.00000
193 -4.4296 2.00000
194 -4.4085 2.00000
195 -4.3989 2.00000
196 -4.3930 2.00000
197 -4.3433 2.00000
198 -4.3364 2.00000
199 -4.3257 2.00000
200 -4.2776 2.00000
201 -4.2455 2.00000
202 -4.2032 2.00000
203 -4.1783 2.00000
204 -4.1573 2.00000
205 -4.1419 2.00000
206 -4.1231 2.00000
207 -4.1063 2.00000
208 -4.0776 2.00000
209 -4.0603 2.00000
210 -4.0404 2.00000
211 -4.0333 2.00000
212 -4.0155 2.00000
213 -3.9733 2.00000
214 -3.9029 2.00000
215 -3.8810 2.00000
216 -3.8639 2.00000
217 -3.8385 2.00000
218 -3.8068 2.00000
219 -3.7804 2.00000
220 -3.7699 2.00000
221 -3.7580 2.00000
222 -3.7285 2.00000
223 -3.7118 2.00000
224 -3.6872 2.00000
225 -3.6564 2.00000
226 -3.6228 2.00000
227 -3.6107 2.00000
228 -3.5898 2.00000
229 -3.5824 2.00000
230 -3.5711 2.00000
231 -3.5582 2.00000
232 -3.5501 2.00000
233 -3.5381 2.00000
234 -3.4822 2.00000
235 -3.4741 2.00000
236 -3.4212 2.00000
237 -3.4105 2.00000
238 -3.4027 2.00000
239 -3.3779 2.00000
240 -3.3651 2.00000
241 -3.3586 2.00000
242 -3.3119 2.00000
243 -3.2935 2.00000
244 -3.2748 2.00000
245 -3.2430 2.00000
246 -3.2080 2.00000
247 -3.1845 2.00000
248 -3.1660 2.00000
249 -3.1528 2.00000
250 -3.1489 2.00000
251 -3.1208 2.00000
252 -3.1031 2.00000
253 -3.0788 2.00000
254 -3.0508 2.00000
255 -3.0257 2.00000
256 -3.0023 2.00001
257 -2.9946 2.00001
258 -2.9610 2.00004
259 -2.9577 2.00004
260 -2.9387 2.00007
261 -2.9333 2.00008
262 -2.8946 2.00025
263 -2.8813 2.00036
264 -2.8555 2.00070
265 -2.8499 2.00080
266 -2.7997 2.00261
267 -2.7550 2.00659
268 -2.7411 2.00856
269 -2.6919 2.01968
270 -2.6672 2.02806
271 -2.6588 2.03135
272 -2.6043 2.05568
273 -2.5507 2.07091
274 -2.5433 2.07055
275 -2.5056 2.05078
276 -2.4918 2.03354
277 -2.4565 1.95650
278 -2.4306 1.86406
279 -2.4037 1.73222
280 -2.3952 1.68348
281 2.7061 -0.00000
282 3.1111 0.00000
283 3.6593 0.00000
284 4.0601 0.00000
285 4.3666 0.00000
286 4.3847 0.00000
287 4.4831 0.00000
288 4.5857 0.00000
289 4.6744 0.00000
290 4.8520 0.00000
291 4.9931 0.00000
292 5.0835 0.00000
293 5.1093 0.00000
294 5.2599 0.00000
295 5.2973 0.00000
296 5.3518 0.00000
297 5.3929 0.00000
298 5.4510 0.00000
299 5.5169 0.00000
300 5.5587 0.00000
301 5.5803 0.00000
302 5.7394 0.00000
303 5.7854 0.00000
304 5.8269 0.00000
305 5.8903 0.00000
306 5.9586 0.00000
307 6.0230 0.00000
308 6.1285 0.00000
309 6.1530 0.00000
310 6.2339 0.00000
311 6.2399 0.00000
312 6.2788 0.00000
313 6.3276 0.00000
314 6.3818 0.00000
315 6.4269 0.00000
316 6.4384 0.00000
317 6.4727 0.00000
318 6.4988 0.00000
319 6.5464 0.00000
320 6.5689 0.00000
321 6.6155 0.00000
322 6.6199 0.00000
323 6.6454 0.00000
324 6.7094 0.00000
325 6.7318 0.00000
326 6.7798 0.00000
327 6.7946 0.00000
328 6.8226 0.00000
329 6.8589 0.00000
330 6.8925 0.00000
331 6.9184 0.00000
332 6.9442 0.00000
333 6.9604 0.00000
334 7.0044 0.00000
335 7.0221 0.00000
336 7.0727 0.00000
337 7.1039 0.00000
338 7.1245 0.00000
339 7.1330 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1738 2.00000
2 -21.7123 2.00000
3 -21.5860 2.00000
4 -21.5271 2.00000
5 -21.4577 2.00000
6 -21.4415 2.00000
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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 57546.93536 57692.76908-69084.84523 21.06844 286.83331 -215.91671
Hartree 67682.19268 67418.70789-56934.84077 32.90063 282.04355 -100.29553
E(xc) -2611.30524 -2609.19691 -2610.99391 0.88582 -0.09383 -0.49592
Local ************************118127.10283 -29.07589 -571.19431 276.03198
n-local -802.28112 -794.22671 -778.17391 -8.97534 -1.15650 -2.32422
augment 337.22585 330.60933 328.83947 -0.46574 0.31958 2.72119
Kinetic 10564.45756 10458.39698 10428.20585 -9.34899 3.80737 41.19112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3474891 -24.9974675 -41.1084684 6.9889271 0.5591583 0.9119075
in kB -11.0539007 -18.0042169 -29.6080305 5.0337163 0.4027291 0.6567937
external PRESSURE = -19.5553827 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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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.275E-03 0.399E-03 -.847E-03
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0.736E+01 0.609E+02 -.124E+03 -.115E+02 -.765E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.840E-03 -.360E-03 -.184E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.654E-03 -.453E-03 -.126E-03
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-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.442E-03 0.232E-04 -.170E-02
0.221E+02 0.221E+03 -.892E+03 -.285E+02 -.245E+03 0.907E+03 0.637E+01 0.240E+02 -.147E+02 0.330E-03 -.123E-03 0.114E-04
-.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.408E-04 0.724E-04 -.182E-02
0.804E+02 0.121E+03 -.992E+03 -.929E+02 -.124E+03 0.102E+04 0.124E+02 0.316E+01 -.290E+02 0.212E-03 -.233E-03 0.802E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.170E-04 -.557E-03 0.289E-02
0.448E+02 -.572E+02 -.112E+03 -.560E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.218E-03 0.144E-03 -.239E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.141E-03 -.641E-04 -.429E-03
0.860E+01 0.331E+01 -.491E+03 -.947E+01 -.179E+02 0.481E+03 0.847E+00 0.146E+02 0.107E+02 -.440E-03 0.491E-03 -.134E-02
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0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.708E-04 0.163E-03 0.323E-03
0.472E+02 0.639E+02 -.179E+03 -.610E+02 -.772E+02 0.163E+03 0.130E+02 0.134E+02 0.175E+02 -.526E-03 0.340E-03 -.190E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.667E-03 -.805E-04 -.786E-04
0.278E+02 0.171E+02 -.389E+03 -.381E+02 -.106E+02 0.401E+03 0.102E+02 -.656E+01 -.122E+02 0.173E-03 0.218E-03 -.173E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.323E-03 -.323E-04 -.184E-02
0.860E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.196E+02 -.396E+00 0.194E+02 0.105E-02 -.598E-04 -.376E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.560E-05 0.323E-04 -.165E-02
0.255E+02 -.123E+03 -.864E+03 0.175E+01 0.101E+03 0.865E+03 -.273E+02 0.221E+02 -.135E+01 0.276E-03 -.213E-04 0.101E-02
0.861E+02 0.911E+02 -.919E+03 -.960E+02 -.944E+02 0.933E+03 0.100E+02 0.325E+01 -.137E+02 0.121E-03 -.137E-02 0.996E-03
0.142E+02 -.224E+02 -.507E+03 -.349E+02 0.489E+02 0.501E+03 0.207E+02 -.265E+02 0.692E+01 0.978E-03 -.909E-03 -.970E-03
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0.748E+02 -.145E+03 -.682E+03 -.863E+02 0.168E+03 0.655E+03 0.115E+02 -.223E+02 0.267E+02 -.117E-02 0.677E-03 -.473E-03
-.110E+03 0.110E+03 -.921E+03 0.107E+03 -.147E+03 0.932E+03 0.278E+01 0.368E+02 -.115E+02 0.544E-03 -.111E-02 0.171E-02
0.150E+03 -.138E+03 -.848E+03 -.180E+03 0.159E+03 0.830E+03 0.299E+02 -.215E+02 0.173E+02 0.112E-03 -.256E-03 0.221E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.372E-05 -.121E-03 0.237E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.523E-04 0.831E-04 0.140E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.634E-04 -.756E-04 0.267E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.156E-04 0.203E-04 0.257E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.128E-03 -.276E-03 0.339E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.236E-05 0.107E-03 0.223E-03
-.273E+02 0.400E+02 -.283E+02 0.325E+02 -.434E+02 0.236E+02 -.525E+01 0.337E+01 0.463E+01 0.130E-03 -.978E-04 -.261E-03
0.453E+02 0.544E+02 -.942E+02 -.510E+02 -.590E+02 0.908E+02 0.575E+01 0.464E+01 0.341E+01 -.135E-03 0.512E-04 -.898E-04
0.492E+02 -.743E+02 -.146E+03 -.542E+02 0.808E+02 0.145E+03 0.504E+01 -.652E+01 0.555E+00 -.227E-04 0.164E-03 0.461E-04
-.257E+02 0.743E+02 -.160E+03 0.279E+02 -.821E+02 0.160E+03 -.219E+01 0.779E+01 -.284E+00 -.792E-04 -.838E-04 0.174E-03
0.243E+02 -.558E+01 -.193E+03 -.287E+02 0.310E+01 0.199E+03 0.438E+01 0.248E+01 -.633E+01 -.390E-03 -.138E-03 0.410E-03
-.756E+02 -.543E+02 -.162E+03 0.818E+02 0.599E+02 0.164E+03 -.608E+01 -.557E+01 -.126E+01 0.159E-03 -.355E-04 0.278E-03
-.565E+01 -.319E+01 -.197E+03 0.785E+01 0.217E+01 0.206E+03 -.208E+01 0.951E+00 -.820E+01 -.235E-04 -.602E-04 0.345E-03
0.351E+02 -.779E+02 -.202E+03 -.371E+02 0.831E+02 0.208E+03 0.209E+01 -.530E+01 -.611E+01 -.587E-04 0.323E-03 0.527E-03
-----------------------------------------------------------------------------------------------
-.927E+02 -.848E+02 0.490E+02 -.313E-12 0.171E-12 -.512E-12 0.927E+02 0.847E+02 -.489E+02 0.212E-02 -.421E-02 -.628E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031521 0.038361 0.018211
3.58065 1.22216 7.20237 -0.058767 -0.052869 0.026539
2.96414 0.87526 14.27887 0.026852 0.010195 0.032640
0.91763 3.88766 3.51309 -0.025572 -0.007474 0.092485
0.84938 3.73618 10.84339 -0.169070 0.290912 -0.588536
3.36384 3.62790 5.36278 0.018414 0.007803 0.073382
3.32125 3.42556 12.59043 0.015209 0.015139 -0.002209
1.19462 6.16473 8.95528 -0.036246 -0.137539 0.105739
3.63807 6.09720 7.19090 0.022332 0.017692 0.109189
3.09065 5.83454 14.39142 -0.068311 0.002439 -0.103030
1.04515 8.74535 3.44062 0.020653 -0.006524 0.099695
0.79931 8.55019 10.86674 0.249127 -0.076087 -0.051692
3.44327 8.50887 5.35962 -0.006588 -0.041902 0.104485
3.30608 8.20114 12.61995 0.023889 -0.020009 -0.026330
6.02722 1.70194 9.06670 0.055390 -0.089102 -0.221588
8.41137 0.97806 7.22696 0.068116 0.002832 0.007895
7.91242 1.19535 14.45244 -0.056505 0.012377 0.038718
5.75312 3.60997 3.48643 0.012726 0.016142 0.092173
5.78579 4.15253 10.80634 -0.188775 0.872837 -0.303777
8.19149 3.40094 5.38287 0.024618 0.006937 0.092576
8.10254 3.44842 12.56142 0.039334 0.024977 0.043681
6.09912 6.62892 9.02959 -0.061838 -0.058868 0.120950
8.47371 5.90592 7.15372 -0.005028 0.034003 0.084952
7.93337 6.40826 15.30591 0.023166 0.055701 0.028700
5.82431 8.48726 3.46446 -0.002056 0.014689 0.092582
5.68854 9.02657 10.85883 0.371273 -0.657577 0.558463
8.28989 8.29991 5.31138 0.006799 -0.007881 0.133633
8.13103 8.34633 12.77418 -0.031023 -0.017544 0.059169
9.39443 3.78895 15.24118 0.008888 0.046135 -0.027484
5.29644 2.13130 15.30830 0.007713 -0.056017 -0.057029
6.08805 4.71562 16.91656 0.135045 -0.076898 -0.029699
0.63546 0.18203 2.42785 -0.013057 -0.007241 -0.033048
0.73207 0.31376 10.27931 -0.120963 0.006021 -0.077668
2.87554 2.37976 6.29488 -0.006121 0.043140 -0.023087
2.99348 1.84839 12.96030 -0.029243 -0.023929 -0.035644
1.44258 2.65182 2.52740 0.007187 0.005482 -0.043801
1.45982 2.72874 9.72879 -0.025295 -0.078278 -0.032466
4.01271 4.80434 6.28263 0.007600 -0.110366 -0.060766
3.44764 4.31484 13.95598 -0.030972 -0.018784 -0.049161
4.47080 3.04400 4.31939 0.059140 -0.023166 -0.054056
4.30768 3.68722 11.26732 -0.520757 -0.646596 1.380687
2.10813 4.27747 4.56105 -0.071426 0.018678 -0.058154
1.86523 3.95684 12.05756 -0.000601 0.001981 0.003377
2.54297 0.71836 8.35384 0.040960 -0.001114 -0.025821
1.47037 0.73558 14.91943 -0.037341 0.003385 0.013847
0.07447 1.44374 7.88135 -0.019884 0.026236 -0.039383
8.72715 2.26155 15.41096 0.001009 -0.030328 0.008712
0.43282 5.10407 2.57692 0.003544 -0.001350 -0.021185
0.62879 5.16990 10.11027 -0.211980 0.095315 -0.305944
2.94232 7.26556 6.29074 -0.023033 0.084373 -0.069478
3.64417 6.71070 13.12538 -0.058621 -0.001906 -0.053055
1.55355 7.46494 2.50534 0.000948 -0.013402 -0.035713
1.34154 7.61766 9.66182 -0.034489 0.084383 0.050433
4.04763 9.70253 6.29233 0.017489 -0.063540 -0.045603
3.62472 9.19735 13.86645 0.005465 0.012709 0.005435
4.58206 7.92083 4.35471 0.065404 0.007090 -0.046244
4.22387 8.51366 11.33720 0.422395 0.282191 -0.525093
2.21342 9.14452 4.50882 -0.070955 0.020275 -0.058729
1.75928 8.45615 12.17976 -0.050238 0.035049 -0.014197
2.63791 5.65983 8.40368 0.022644 0.019724 -0.054107
0.21787 6.29261 7.66720 0.003591 0.043169 -0.052454
9.07920 5.30925 15.86805 0.051542 0.062033 0.011527
5.37499 9.65934 2.45523 0.032277 -0.019874 -0.030314
5.54627 0.81586 10.35004 0.084768 -0.049321 0.242113
7.90330 1.93310 6.01566 -0.023416 0.065451 -0.032433
7.60912 1.95346 13.02463 -0.008179 0.002048 0.005329
6.27660 2.34148 2.54339 -0.003173 -0.009146 -0.036980
6.35765 3.19769 9.61702 0.057445 -0.046305 0.194585
8.50401 4.36893 6.64983 -0.003606 -0.109973 -0.089078
8.90999 4.19456 13.73549 -0.015070 -0.021313 -0.020988
9.43985 3.24281 4.36181 0.097164 -0.017991 -0.077869
9.16057 3.21527 11.41894 1.149297 -0.286248 -1.785841
6.91752 3.98328 4.56456 -0.073504 0.020859 -0.055664
6.81737 4.26174 12.05999 -0.016350 0.012906 -0.014934
7.33201 0.98390 8.43668 -0.100603 0.031276 0.062944
6.50509 0.96584 15.27943 -0.039971 0.043519 0.000812
4.89063 1.84584 7.92346 0.037555 0.016339 0.049901
3.84369 1.43844 15.54437 0.011476 0.036537 -0.020922
5.33828 4.79881 2.48351 0.016256 0.009831 -0.050126
5.66636 5.67604 10.26968 -0.177475 0.021939 -0.313197
7.98832 6.81285 5.89714 -0.019387 0.074112 -0.068256
8.01834 7.00704 13.75144 -0.021821 0.013459 0.042152
6.31671 7.20436 2.52549 0.008054 -0.000244 -0.031962
6.25662 8.12866 9.63391 -0.010315 0.114576 -0.055731
8.60621 9.23844 6.60336 0.005400 -0.077952 -0.064868
8.61635 9.53819 13.90945 -0.012417 -0.007049 0.002185
9.53717 8.16664 4.29089 0.095690 -0.003701 -0.075987
9.06503 8.10797 11.39279 -0.866111 0.205647 1.880272
7.01990 8.89665 4.49628 -0.083194 0.053154 -0.079058
6.69540 8.85547 12.17222 -0.020518 0.014624 -0.022679
7.50172 6.09504 8.43550 0.002287 -0.017237 -0.028858
6.54226 5.58643 15.58245 0.018199 -0.015930 0.014689
5.00684 6.67406 7.83667 -0.032610 0.014689 -0.083303
3.89064 6.02590 15.78792 -0.011598 0.135093 0.171580
5.45907 3.29245 16.41044 0.078909 0.022806 0.076219
5.30120 2.70876 13.76128 0.003228 -0.019749 0.057437
8.11176 7.63105 16.38999 0.007919 0.009600 -0.041990
1.17802 3.56046 15.73882 -0.008085 0.021707 -0.012156
1.54263 6.33971 14.56474 -0.025582 0.006859 -0.045511
7.39012 4.23198 17.82360 -0.068634 -0.044662 -0.056835
5.11348 5.56187 17.94309 -0.099843 0.021135 -0.272297
0.94317 1.12583 2.52410 -0.000762 -0.005118 0.005964
1.88421 2.93589 1.71068 0.006910 -0.012155 0.020271
0.87289 5.99837 2.57787 -0.000437 -0.008021 0.011454
1.98471 7.71363 1.67129 0.001178 -0.009583 0.035074
5.71013 0.85173 2.54231 0.001293 -0.014353 -0.011790
6.65283 2.60701 1.68821 0.002104 -0.006457 0.025775
5.71277 5.72099 2.54868 0.005650 -0.006598 0.008830
6.70632 7.45709 1.67235 0.008011 -0.011936 0.031507
5.97916 2.26844 13.19945 -0.027795 0.019344 0.022190
0.79313 0.17891 14.48681 -0.020779 -0.009766 -0.007838
7.50628 8.38691 16.29731 0.035272 -0.003183 0.028643
1.42189 2.61054 15.75918 0.003971 0.014814 -0.000294
1.03333 6.02327 15.33728 -0.023765 0.003269 -0.002011
8.07908 4.90139 17.95946 0.098652 0.019951 0.014273
5.37105 5.43696 18.86379 0.127324 -0.062008 0.360828
3.62195 6.65429 16.47732 0.046528 -0.123781 -0.138898
-----------------------------------------------------------------------------------
total drift: -0.024084 -0.035601 0.034065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5827497196 eV
energy without entropy= -846.7320108103 energy(sigma->0) = -846.63250342
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.504 2.121
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.473 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.508 2.134
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.456 2.005
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.915
29 0.622 0.950 0.469 2.041
30 0.625 0.971 0.491 2.087
31 0.621 0.949 0.469 2.039
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 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.995 0.006 4.239
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 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.961 0.006 4.203
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
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 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 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 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
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 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.977 0.010 4.227
95 1.229 3.001 0.005 4.234
96 1.247 2.975 0.011 4.233
97 1.244 2.953 0.011 4.207
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.953 0.011 4.208
101 1.247 2.953 0.011 4.212
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.163
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.15 239.30 16.11 363.56
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1083.794
User time (sec): 873.631
System time (sec): 210.163
Elapsed time (sec): 1084.634
Maximum memory used (kb): 949244.
Average memory used (kb): N/A
Minor page faults: 354659
Major page faults: 0
Voluntary context switches: 25723