./iterations/neb0_image09_iter39_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 08:35:35
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 1.63 51 1.63 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 47 1.65 76 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 0.856 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 1.63 101 1.66 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 1.63
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- 12 1.63 14 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 0.663- 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 0.619 0.674- 117 0.97 10 1.63
95 0.560 0.338 0.700- 30 1.61 31 1.63
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 0.97 31 1.66
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 0.97
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
0.304188900 0.089834980 0.609480390
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340871720 0.351596680 0.537422760
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317146960 0.598798110 0.614199790
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339288220 0.841534700 0.538702990
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812051150 0.122670770 0.616875480
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831529630 0.353867810 0.536184500
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814212270 0.657593650 0.653294920
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834466760 0.856435970 0.545274130
0.964096840 0.388871950 0.650571300
0.543575920 0.218675260 0.653432530
0.624953710 0.483705610 0.721965350
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307240040 0.189659540 0.553236480
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353872530 0.442743960 0.595744410
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191414200 0.406050460 0.514673070
0.260968990 0.073721060 0.356579720
0.150965860 0.075472820 0.636805560
0.007642540 0.148162020 0.336411780
0.895579690 0.232047730 0.657796160
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374060000 0.688709750 0.560295980
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371963960 0.943859010 0.591896660
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180526900 0.867783960 0.519866870
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931674750 0.544865850 0.677294050
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780899970 0.200450320 0.555949020
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914360170 0.430461150 0.586296820
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699627920 0.437356890 0.514781940
0.752439570 0.100971920 0.360115750
0.667576720 0.099050220 0.652179560
0.501895550 0.189427200 0.338209490
0.394494570 0.147589010 0.663493020
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822920910 0.719100060 0.586959700
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884322280 0.978854170 0.593699480
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687127690 0.908789600 0.519573770
0.769855280 0.625497020 0.360065400
0.671317170 0.573321780 0.665118560
0.513820880 0.684917630 0.334504850
0.399367360 0.618536780 0.674101750
0.560161330 0.337911320 0.700464370
0.544044030 0.277957060 0.587397360
0.832393000 0.783048540 0.699600020
0.120929340 0.365364690 0.671813380
0.158352690 0.650625140 0.621706290
0.758455510 0.434205570 0.760804770
0.524588710 0.571023730 0.765887480
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
0.613630310 0.232797610 0.563409060
0.081421910 0.018386570 0.618370350
0.770297110 0.860675880 0.695622500
0.145926550 0.267829760 0.672671500
0.106046220 0.618103130 0.654664940
0.829123200 0.502952460 0.766575970
0.551235230 0.557906920 0.805269160
0.371765000 0.682907450 0.703283010
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
0.30418890 0.08983498 0.60948039
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34087172 0.35159668 0.53742276
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31714696 0.59879811 0.61419979
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33928822 0.84153470 0.53870299
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81205115 0.12267077 0.61687548
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83152963 0.35386781 0.53618450
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81421227 0.65759365 0.65329492
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83446676 0.85643597 0.54527413
0.96409684 0.38887195 0.65057130
0.54357592 0.21867526 0.65343253
0.62495371 0.48370561 0.72196535
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30724004 0.18965954 0.55323648
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35387253 0.44274396 0.59574441
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141420 0.40605046 0.51467307
0.26096899 0.07372106 0.35657972
0.15096586 0.07547282 0.63680556
0.00764254 0.14816202 0.33641178
0.89557969 0.23204773 0.65779616
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37406000 0.68870975 0.56029598
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37196396 0.94385901 0.59189666
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18052690 0.86778396 0.51986687
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93167475 0.54486585 0.67729405
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78089997 0.20045032 0.55594902
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91436017 0.43046115 0.58629682
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69962792 0.43735689 0.51478194
0.75243957 0.10097192 0.36011575
0.66757672 0.09905022 0.65217956
0.50189555 0.18942720 0.33820949
0.39449457 0.14758901 0.66349302
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82292091 0.71910006 0.58695970
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88432228 0.97885417 0.59369948
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68712769 0.90878960 0.51957377
0.76985528 0.62549702 0.36006540
0.67131717 0.57332178 0.66511856
0.51382088 0.68491763 0.33450485
0.39936736 0.61853678 0.67410175
0.56016133 0.33791132 0.70046437
0.54404403 0.27795706 0.58739736
0.83239300 0.78304854 0.69960002
0.12092934 0.36536469 0.67181338
0.15835269 0.65062514 0.62170629
0.75845551 0.43420557 0.76080477
0.52458871 0.57102373 0.76588748
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
0.61363031 0.23279761 0.56340906
0.08142191 0.01838657 0.61837035
0.77029711 0.86067588 0.69562250
0.14592655 0.26782976 0.67267150
0.10604622 0.61810313 0.65466494
0.82912320 0.50295246 0.76657597
0.55123523 0.55790692 0.80526916
0.37176500 0.68290745 0.70328301
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96411398 0.87538079 14.27871154
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32156312 3.42607056 12.59056845
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09038147 5.83488040 14.38927614
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30613299 8.20018341 12.62056126
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91288626 1.19534324 14.45196135
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10269080 3.44820118 12.56155889
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93394491 6.40780296 15.30518433
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13131114 8.34538615 12.77450783
9.39446812 3.78929272 15.24137623
5.29677771 2.13084171 15.30840821
6.08974894 4.71338225 16.91397319
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99384527 1.84810325 12.96104722
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44824717 4.31423882 13.95690940
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86520122 3.95668562 12.05759599
2.54296535 0.71836160 8.35383557
1.47105965 0.73543131 14.91887688
0.07447136 1.44373813 7.88134753
8.72681508 2.26114734 15.41063794
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64496034 6.71100819 13.12643492
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62453585 9.19726423 13.86676554
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75911188 8.45596460 12.17927467
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07853690 5.30934720 15.86742827
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60933920 1.95325206 13.02459574
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90981809 4.19455119 13.73557428
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81739833 4.26174549 12.06014656
7.33201195 0.98390270 8.43667655
6.50508118 0.96517704 15.27905403
4.89063085 1.84583925 7.92346370
3.84408133 1.43815454 15.54410215
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01880468 7.00714110 13.75110402
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61711928 9.53826827 13.90900143
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69559209 8.85553668 12.17240802
7.50171620 6.09504312 8.43549697
6.54152933 5.58663089 15.58218479
5.00683508 6.67405656 7.83667258
3.89156335 6.02722032 15.79264009
5.45839125 3.29271603 16.41025511
5.30133912 2.70850254 13.76135738
8.11110376 7.63027555 16.39000540
1.17837419 3.56023046 15.73902889
1.54303928 6.33989956 14.56513602
7.39063320 4.23103802 17.82389069
5.11176026 5.56423795 17.94296680
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
5.97941010 2.26845441 13.19936717
0.79340115 0.17916462 14.48698268
7.50602153 8.38670119 16.29682133
1.42195500 2.60981889 15.75913265
1.03334830 6.02299469 15.33728072
8.07924178 4.90092972 17.95909652
5.37141248 5.43642356 18.86558819
3.62259712 6.65446872 16.47628931
--------------------------------------------------------------------------------------------------------
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 1355 (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) : 0.4236571E+04 (-0.2386322E+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 = 46152.96018386
-Hartree energ DENC = -76258.61185584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92419485
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01367878
eigenvalues EBANDS = -1930.77486325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.57125480 eV
energy without entropy = 4236.55757602 energy(sigma->0) = 4236.56669520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4663081E+04 (-0.4562704E+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 = 46152.96018386
-Hartree energ DENC = -76258.61185584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92419485
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01248405
eigenvalues EBANDS = -6593.85462630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.50970298 eV
energy without entropy = -426.52218703 energy(sigma->0) = -426.51386433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163321E+03 (-0.5141434E+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 = 46152.96018386
-Hartree energ DENC = -76258.61185584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92419485
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18473788
eigenvalues EBANDS = -7110.35897950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.84180235 eV
energy without entropy = -943.02654022 energy(sigma->0) = -942.90338164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237923E+02 (-0.1233368E+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 = 46152.96018386
-Hartree energ DENC = -76258.61185584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92419485
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18920691
eigenvalues EBANDS = -7122.74267809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22103191 eV
energy without entropy = -955.41023882 energy(sigma->0) = -955.28410088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4077118E+00 (-0.4071756E+00)
number of electron 560.0000431 magnetization
augmentation part 51.8800225 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -76258.61185584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92419485
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18896925
eigenvalues EBANDS = -7123.15015226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62874374 eV
energy without entropy = -955.81771299 energy(sigma->0) = -955.69173349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079952E+03 (-0.4714224E+02)
number of electron 560.0000359 magnetization
augmentation part 42.2400292 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -77582.80587251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77878835
PAW double counting = 45902.01808570 -45505.38151189
entropy T*S EENTRO = 0.06579494
eigenvalues EBANDS = -5750.98614193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63350248 eV
energy without entropy = -847.69929743 energy(sigma->0) = -847.65543413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5677188E+00 (-0.1468344E+01)
number of electron 560.0000356 magnetization
augmentation part 41.5562354 magnetization
Broyden mixing:
rms(total) = 0.14772E+01 rms(broyden)= 0.14769E+01
rms(prec ) = 0.15075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -77801.27247785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.92475092
PAW double counting = 65520.85544307 -65123.89547882
entropy T*S EENTRO = 0.10846639
eigenvalues EBANDS = -5543.46384225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06578369 eV
energy without entropy = -847.17425008 energy(sigma->0) = -847.10193915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3387212E+00 (-0.1842731E+00)
number of electron 560.0000361 magnetization
augmentation part 41.7730417 magnetization
Broyden mixing:
rms(total) = 0.60707E+00 rms(broyden)= 0.60698E+00
rms(prec ) = 0.62584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
1.0712 1.0712 2.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -77915.73082850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96302622
PAW double counting = 75851.31867329 -75454.38202481
entropy T*S EENTRO = 0.04872780
eigenvalues EBANDS = -5432.62199132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72706246 eV
energy without entropy = -846.77579026 energy(sigma->0) = -846.74330506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.7963479E-01 (-0.7074352E-01)
number of electron 560.0000361 magnetization
augmentation part 41.7033824 magnetization
Broyden mixing:
rms(total) = 0.15785E+00 rms(broyden)= 0.15749E+00
rms(prec ) = 0.17381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.4576 1.1214 1.1214 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78035.57279949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17209598
PAW double counting = 82955.87554638 -82559.49736649
entropy T*S EENTRO = 0.05882257
eigenvalues EBANDS = -5317.36108147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64742767 eV
energy without entropy = -846.70625025 energy(sigma->0) = -846.66703520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1858547E-01 (-0.1597285E-01)
number of electron 560.0000361 magnetization
augmentation part 41.6720885 magnetization
Broyden mixing:
rms(total) = 0.11863E+00 rms(broyden)= 0.11808E+00
rms(prec ) = 0.13387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.5040 1.2859 1.0654 0.8121 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78060.08508475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05376361
PAW double counting = 83219.77861091 -82823.41660828
entropy T*S EENTRO = 0.07720232
eigenvalues EBANDS = -5293.71408086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62884220 eV
energy without entropy = -846.70604452 energy(sigma->0) = -846.65457631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.3083698E-01 (-0.5651155E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6644648 magnetization
Broyden mixing:
rms(total) = 0.80428E-01 rms(broyden)= 0.80072E-01
rms(prec ) = 0.10085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.4747 1.7732 0.9690 0.9690 0.9202 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78075.59004333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32367274
PAW double counting = 83116.13439439 -82719.73128306
entropy T*S EENTRO = 0.11850045
eigenvalues EBANDS = -5278.53060128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59800522 eV
energy without entropy = -846.71650568 energy(sigma->0) = -846.63750537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) : 0.7757734E-02 (-0.1596023E-01)
number of electron 560.0000358 magnetization
augmentation part 41.6691616 magnetization
Broyden mixing:
rms(total) = 0.11850E+00 rms(broyden)= 0.11783E+00
rms(prec ) = 0.13954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
2.5406 1.5686 1.0534 1.0534 1.0397 0.4679 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78084.14453061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41453943
PAW double counting = 82847.75175808 -82451.29205942
entropy T*S EENTRO = 0.13222789
eigenvalues EBANDS = -5270.12953770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59024749 eV
energy without entropy = -846.72247537 energy(sigma->0) = -846.63432345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1442105E-01 (-0.5804868E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6698036 magnetization
Broyden mixing:
rms(total) = 0.44132E-01 rms(broyden)= 0.43290E-01
rms(prec ) = 0.56302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.5592 1.5710 1.1014 1.1014 1.0530 0.6205 0.4848 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78093.95176128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51014437
PAW double counting = 82822.89815000 -82426.41319386
entropy T*S EENTRO = 0.13423952
eigenvalues EBANDS = -5260.43076002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57582644 eV
energy without entropy = -846.71006595 energy(sigma->0) = -846.62057294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3560880E-02 (-0.1594546E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6684509 magnetization
Broyden mixing:
rms(total) = 0.28696E-01 rms(broyden)= 0.28646E-01
rms(prec ) = 0.39997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.5606 2.1183 1.0509 1.0509 1.0053 0.7853 0.7853 0.4589 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78102.87338557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59299370
PAW double counting = 82731.08938901 -82334.58198091
entropy T*S EENTRO = 0.13796893
eigenvalues EBANDS = -5251.61460557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57226556 eV
energy without entropy = -846.71023449 energy(sigma->0) = -846.61825520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1971908E-02 (-0.1276540E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6676539 magnetization
Broyden mixing:
rms(total) = 0.31032E-01 rms(broyden)= 0.30823E-01
rms(prec ) = 0.42828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
2.5305 2.5305 1.0368 1.0368 1.0881 1.0881 0.9427 0.5281 0.4432 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78117.43509420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68929934
PAW double counting = 82541.51586213 -82144.96546314
entropy T*S EENTRO = 0.14266210
eigenvalues EBANDS = -5237.19491473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57029365 eV
energy without entropy = -846.71295575 energy(sigma->0) = -846.61784768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3975362E-03 (-0.8888458E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6660085 magnetization
Broyden mixing:
rms(total) = 0.29286E-01 rms(broyden)= 0.29241E-01
rms(prec ) = 0.36270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.6157 2.6157 1.1358 1.1358 1.0590 1.0590 0.7002 0.7002 0.5311 0.4859
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78128.65016691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74323803
PAW double counting = 82449.71551006 -82053.13821777
entropy T*S EENTRO = 0.14401133
eigenvalues EBANDS = -5226.06162570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56989611 eV
energy without entropy = -846.71390744 energy(sigma->0) = -846.61789989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.6307099E-03 (-0.3407471E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6656243 magnetization
Broyden mixing:
rms(total) = 0.27827E-01 rms(broyden)= 0.27794E-01
rms(prec ) = 0.37096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.6906 2.4719 1.4110 1.4110 1.0500 1.0500 0.7384 0.7384 0.7211 0.4537
0.4537 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78133.85532330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76405681
PAW double counting = 82427.04828731 -82030.46332215
entropy T*S EENTRO = 0.14571094
eigenvalues EBANDS = -5220.88729127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57052682 eV
energy without entropy = -846.71623776 energy(sigma->0) = -846.61909714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1014530E-02 (-0.4463855E-03)
number of electron 560.0000360 magnetization
augmentation part 41.6663262 magnetization
Broyden mixing:
rms(total) = 0.10698E-01 rms(broyden)= 0.10392E-01
rms(prec ) = 0.15272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.9940 2.5234 1.3548 1.3548 1.1465 1.1465 0.9514 0.9514 0.6926 0.6926
0.4389 0.4389 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78140.74529868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77876596
PAW double counting = 82463.24195833 -82066.65274482
entropy T*S EENTRO = 0.14563418
eigenvalues EBANDS = -5214.01721117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57154135 eV
energy without entropy = -846.71717554 energy(sigma->0) = -846.62008608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3152113E-02 (-0.2411393E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6665222 magnetization
Broyden mixing:
rms(total) = 0.75225E-02 rms(broyden)= 0.74744E-02
rms(prec ) = 0.10536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
3.2681 2.5560 1.6361 1.2427 1.2427 1.1050 0.9677 0.9677 0.8061 0.8061
0.5916 0.2416 0.4260 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78149.40648544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81020306
PAW double counting = 82464.57643662 -82067.98170111
entropy T*S EENTRO = 0.14785523
eigenvalues EBANDS = -5205.39835668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57469346 eV
energy without entropy = -846.72254870 energy(sigma->0) = -846.62397854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2513676E-02 (-0.1163966E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6661814 magnetization
Broyden mixing:
rms(total) = 0.63579E-02 rms(broyden)= 0.63387E-02
rms(prec ) = 0.80472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
3.7986 2.5919 1.6482 1.3493 1.3493 1.1416 0.9918 0.9918 0.8866 0.8866
0.5905 0.5905 0.2416 0.4282 0.4282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78154.16227094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82132501
PAW double counting = 82476.08816195 -82079.49491262
entropy T*S EENTRO = 0.14815471
eigenvalues EBANDS = -5200.65502010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57720714 eV
energy without entropy = -846.72536185 energy(sigma->0) = -846.62659205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2209450E-02 (-0.4859585E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6658631 magnetization
Broyden mixing:
rms(total) = 0.45091E-02 rms(broyden)= 0.44943E-02
rms(prec ) = 0.61127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
4.5037 2.6152 1.8105 1.3930 1.3930 1.1000 1.1000 1.1502 0.8035 0.8035
0.7440 0.6177 0.6177 0.2416 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78158.22459547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83139449
PAW double counting = 82484.63719470 -82088.04530470
entropy T*S EENTRO = 0.14856875
eigenvalues EBANDS = -5196.60402921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57941659 eV
energy without entropy = -846.72798534 energy(sigma->0) = -846.62893951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1296982E-02 (-0.2721863E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6656807 magnetization
Broyden mixing:
rms(total) = 0.30168E-02 rms(broyden)= 0.29985E-02
rms(prec ) = 0.37159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
5.2102 2.6711 2.2701 1.4324 1.4324 0.9800 0.9800 1.0620 1.0268 1.0268
0.8052 0.8052 0.6318 0.2416 0.5072 0.4245 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78160.46938390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83572734
PAW double counting = 82492.27372622 -82095.68343300
entropy T*S EENTRO = 0.14860267
eigenvalues EBANDS = -5194.36330775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58071357 eV
energy without entropy = -846.72931624 energy(sigma->0) = -846.63024780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.9324931E-03 (-0.9049075E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6654402 magnetization
Broyden mixing:
rms(total) = 0.20390E-02 rms(broyden)= 0.20305E-02
rms(prec ) = 0.24829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
5.8581 2.7230 2.4142 1.3923 1.3923 1.0812 1.0812 1.2264 1.0322 1.0322
0.8255 0.8255 0.6529 0.6529 0.2416 0.5132 0.4257 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78161.92400406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83818819
PAW double counting = 82503.83113998 -82107.24356585
entropy T*S EENTRO = 0.14855379
eigenvalues EBANDS = -5192.90931297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58164607 eV
energy without entropy = -846.73019986 energy(sigma->0) = -846.63116400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.4716060E-03 (-0.7617573E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6654836 magnetization
Broyden mixing:
rms(total) = 0.17599E-02 rms(broyden)= 0.17456E-02
rms(prec ) = 0.22147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
6.5369 2.8010 2.5332 1.6238 1.3991 1.3991 1.0522 1.0522 1.0135 0.9666
0.9666 0.8203 0.8203 0.6821 0.6821 0.2416 0.5147 0.4258 0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78162.63945276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83781015
PAW double counting = 82507.84048852 -82111.25376232
entropy T*S EENTRO = 0.14863272
eigenvalues EBANDS = -5192.19318883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58211767 eV
energy without entropy = -846.73075040 energy(sigma->0) = -846.63166191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2992686E-03 (-0.3740290E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6655258 magnetization
Broyden mixing:
rms(total) = 0.10014E-02 rms(broyden)= 0.98743E-03
rms(prec ) = 0.12512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
7.2630 3.0157 2.4617 2.3215 1.3075 1.3075 1.0675 1.0675 1.1497 1.1497
0.9895 0.8391 0.8391 0.7558 0.7558 0.2416 0.6077 0.5266 0.4259 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78162.94396965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83655756
PAW double counting = 82507.72362788 -82111.13689681
entropy T*S EENTRO = 0.14843578
eigenvalues EBANDS = -5191.88752656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58241694 eV
energy without entropy = -846.73085272 energy(sigma->0) = -846.63189553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1591818E-03 (-0.1474218E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6655979 magnetization
Broyden mixing:
rms(total) = 0.41511E-03 rms(broyden)= 0.41292E-03
rms(prec ) = 0.51577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
7.5344 3.1942 2.5639 2.3137 1.4424 1.4424 1.0344 1.0344 1.0661 1.0661
1.0276 1.0276 0.8545 0.8545 0.2416 0.7286 0.7286 0.6333 0.5249 0.4259
0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78163.09996242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83596745
PAW double counting = 82505.90251990 -82109.31557481
entropy T*S EENTRO = 0.14840940
eigenvalues EBANDS = -5191.73129048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58257612 eV
energy without entropy = -846.73098552 energy(sigma->0) = -846.63204592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5320758E-04 (-0.4599452E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6655629 magnetization
Broyden mixing:
rms(total) = 0.28933E-03 rms(broyden)= 0.28841E-03
rms(prec ) = 0.34808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
7.5613 3.4853 2.5512 2.0921 2.0921 1.2487 1.2487 1.0080 1.0080 1.1187
1.1187 0.9949 0.9949 0.8233 0.8233 0.2416 0.6839 0.6839 0.6089 0.5255
0.4259 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78163.12273856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83651807
PAW double counting = 82505.72920393 -82109.14228104
entropy T*S EENTRO = 0.14835824
eigenvalues EBANDS = -5191.70904482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58262933 eV
energy without entropy = -846.73098757 energy(sigma->0) = -846.63208208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2786375E-04 (-0.2576054E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6655377 magnetization
Broyden mixing:
rms(total) = 0.25977E-03 rms(broyden)= 0.25907E-03
rms(prec ) = 0.34736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
7.8355 3.9707 2.5484 2.3296 2.3296 1.3339 1.3339 1.0324 1.0324 1.0582
1.0582 0.8526 0.8526 0.9061 0.9061 0.8305 0.8305 0.2416 0.6746 0.6363
0.5248 0.4259 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78163.12776544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83666524
PAW double counting = 82505.49980151 -82108.91281091
entropy T*S EENTRO = 0.14833701
eigenvalues EBANDS = -5191.70423945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58265719 eV
energy without entropy = -846.73099421 energy(sigma->0) = -846.63210286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1153076E-04 (-0.1570690E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6655260 magnetization
Broyden mixing:
rms(total) = 0.16950E-03 rms(broyden)= 0.16874E-03
rms(prec ) = 0.19651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
7.8533 4.1364 2.7996 2.5789 2.1959 1.4369 1.4369 1.1911 1.1911 1.0182
1.0182 1.0453 1.0453 0.8341 0.8341 0.8032 0.8032 0.2416 0.6804 0.6804
0.6468 0.4259 0.4259 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78163.14178493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83678713
PAW double counting = 82505.24782045 -82108.66076439
entropy T*S EENTRO = 0.14832376
eigenvalues EBANDS = -5191.69040559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58266872 eV
energy without entropy = -846.73099248 energy(sigma->0) = -846.63210998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3752379E-05 (-0.6639844E-07)
number of electron 560.0000359 magnetization
augmentation part 41.6655260 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.96018386
-Hartree energ DENC = -78163.13404987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83664619
PAW double counting = 82504.96716394 -82108.37998446
entropy T*S EENTRO = 0.14830911
eigenvalues EBANDS = -5191.69811224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58267248 eV
energy without entropy = -846.73098159 energy(sigma->0) = -846.63210885
--------------------------------------------------------------------------------------------------------
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 -90.1121 3 -90.1287 4 -89.9204 5 -89.9725
6 -90.1064 7 -90.2818 8 -90.0452 9 -90.0667 10 -89.6381
11 -89.9199 12 -90.2323 13 -90.1041 14 -90.0261 15 -90.2207
16 -90.0722 17 -90.9527 18 -89.9242 19 -90.1882 20 -90.0746
21 -90.2471 22 -90.0163 23 -89.9984 24 -90.5423 25 -89.9250
26 -90.3401 27 -90.0856 28 -91.0689 29 -90.6409 30 -90.4028
31 -90.1384 32 -75.4746 33 -76.0981 34 -75.9868 35 -76.0224
36 -76.4686 37 -75.9431 38 -75.9816 39 -75.6646 40 -75.9871
41 -76.1269 42 -76.0083 43 -75.7420 44 -75.9729 45 -76.2576
46 -75.9469 47 -76.4934 48 -75.4568 49 -75.9356 50 -75.9417
51 -75.8671 52 -76.4552 53 -76.0570 54 -75.9987 55 -76.1126
56 -75.9946 57 -76.0916 58 -76.0044 59 -76.1650 60 -75.9405
61 -75.9091 62 -76.3453 63 -75.4630 64 -76.2614 65 -75.9484
66 -76.7057 67 -76.5016 68 -76.2039 69 -75.9487 70 -76.3756
71 -76.0070 72 -76.1886 73 -76.0004 74 -76.3415 75 -76.0148
76 -76.4904 77 -76.0646 78 -76.1781 79 -75.4609 80 -75.8835
81 -75.9291 82 -76.3911 83 -76.5061 84 -75.9938 85 -75.9777
86 -76.7272 87 -76.0168 88 -76.3392 89 -76.0128 90 -76.2362
91 -75.9508 92 -76.0139 93 -75.9643 94 -75.7711 95 -76.2640
96 -76.1837 97 -76.1270 98 -76.1357 99 -75.7546 100 -75.7996
101 -75.9286 102 -38.9541 103 -40.6993 104 -38.9671 105 -40.6779
106 -38.9362 107 -40.7265 108 -38.9544 109 -40.7321 110 -40.1789
111 -40.2429 112 -40.3797 113 -39.9843 114 -39.7908 115 -40.1360
116 -40.3043 117 -40.0808
E-fermi : -2.3049 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1974 2.00000
2 -21.6840 2.00000
3 -21.6175 2.00000
4 -21.5227 2.00000
5 -21.4986 2.00000
6 -21.3826 2.00000
7 -21.3736 2.00000
8 -21.3460 2.00000
9 -21.3148 2.00000
10 -21.2795 2.00000
11 -21.2696 2.00000
12 -21.2517 2.00000
13 -21.1776 2.00000
14 -21.1082 2.00000
15 -21.0156 2.00000
16 -20.9674 2.00000
17 -20.9195 2.00000
18 -20.9075 2.00000
19 -20.8160 2.00000
20 -20.7990 2.00000
21 -20.7711 2.00000
22 -20.7646 2.00000
23 -20.7484 2.00000
24 -20.6891 2.00000
25 -20.5813 2.00000
26 -20.5159 2.00000
27 -20.4427 2.00000
28 -20.4051 2.00000
29 -20.3399 2.00000
30 -20.3228 2.00000
31 -20.3083 2.00000
32 -20.2766 2.00000
33 -20.2421 2.00000
34 -20.1799 2.00000
35 -20.1592 2.00000
36 -20.1163 2.00000
37 -20.0978 2.00000
38 -20.0824 2.00000
39 -20.0533 2.00000
40 -20.0250 2.00000
41 -19.9990 2.00000
42 -19.9399 2.00000
43 -19.9257 2.00000
44 -19.9169 2.00000
45 -19.8745 2.00000
46 -19.8502 2.00000
47 -19.8287 2.00000
48 -19.8179 2.00000
49 -19.8001 2.00000
50 -19.7447 2.00000
51 -19.7320 2.00000
52 -19.7255 2.00000
53 -19.7046 2.00000
54 -19.6858 2.00000
55 -19.6691 2.00000
56 -19.6655 2.00000
57 -19.6647 2.00000
58 -19.6565 2.00000
59 -19.6367 2.00000
60 -19.6364 2.00000
61 -19.6283 2.00000
62 -19.6189 2.00000
63 -19.6152 2.00000
64 -19.5979 2.00000
65 -19.5831 2.00000
66 -19.5693 2.00000
67 -19.5608 2.00000
68 -19.5494 2.00000
69 -19.5454 2.00000
70 -19.4238 2.00000
71 -11.5313 2.00000
72 -11.0975 2.00000
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74 -10.7636 2.00000
75 -10.7510 2.00000
76 -10.7175 2.00000
77 -10.6957 2.00000
78 -10.6579 2.00000
79 -10.6229 2.00000
80 -10.4852 2.00000
81 -10.3282 2.00000
82 -9.9660 2.00000
83 -9.9506 2.00000
84 -9.8867 2.00000
85 -9.7781 2.00000
86 -9.7674 2.00000
87 -9.7454 2.00000
88 -9.6853 2.00000
89 -9.6725 2.00000
90 -9.5788 2.00000
91 -9.5578 2.00000
92 -9.2344 2.00000
93 -9.0051 2.00000
94 -8.8990 2.00000
95 -8.8637 2.00000
96 -8.7958 2.00000
97 -8.7399 2.00000
98 -8.7229 2.00000
99 -8.6170 2.00000
100 -8.5695 2.00000
101 -8.5362 2.00000
102 -8.4997 2.00000
103 -8.4141 2.00000
104 -8.3408 2.00000
105 -8.2903 2.00000
106 -8.2311 2.00000
107 -8.1604 2.00000
108 -8.1210 2.00000
109 -8.0291 2.00000
110 -8.0173 2.00000
111 -8.0097 2.00000
112 -7.9866 2.00000
113 -7.9015 2.00000
114 -7.8795 2.00000
115 -7.8727 2.00000
116 -7.8325 2.00000
117 -7.8159 2.00000
118 -7.7997 2.00000
119 -7.7496 2.00000
120 -7.7187 2.00000
121 -7.6950 2.00000
122 -7.6468 2.00000
123 -7.6434 2.00000
124 -7.6035 2.00000
125 -7.5564 2.00000
126 -7.5302 2.00000
127 -7.5117 2.00000
128 -7.4759 2.00000
129 -7.4674 2.00000
130 -7.4362 2.00000
131 -7.4008 2.00000
132 -7.3957 2.00000
133 -7.3437 2.00000
134 -7.3322 2.00000
135 -7.3296 2.00000
136 -7.2430 2.00000
137 -7.1882 2.00000
138 -7.1714 2.00000
139 -6.9506 2.00000
140 -6.8712 2.00000
141 -6.7224 2.00000
142 -6.3474 2.00000
143 -6.0639 2.00000
144 -5.8133 2.00000
145 -5.7382 2.00000
146 -5.6644 2.00000
147 -5.6603 2.00000
148 -5.5857 2.00000
149 -5.5004 2.00000
150 -5.4686 2.00000
151 -5.4234 2.00000
152 -5.4058 2.00000
153 -5.3831 2.00000
154 -5.3483 2.00000
155 -5.3318 2.00000
156 -5.2897 2.00000
157 -5.2711 2.00000
158 -5.2682 2.00000
159 -5.2425 2.00000
160 -5.2155 2.00000
161 -5.1907 2.00000
162 -5.1519 2.00000
163 -5.1352 2.00000
164 -5.1227 2.00000
165 -5.1056 2.00000
166 -5.0883 2.00000
167 -5.0332 2.00000
168 -4.9925 2.00000
169 -4.9577 2.00000
170 -4.9311 2.00000
171 -4.9058 2.00000
172 -4.8853 2.00000
173 -4.8758 2.00000
174 -4.8358 2.00000
175 -4.8234 2.00000
176 -4.8087 2.00000
177 -4.7843 2.00000
178 -4.7547 2.00000
179 -4.7082 2.00000
180 -4.6988 2.00000
181 -4.6689 2.00000
182 -4.6432 2.00000
183 -4.6352 2.00000
184 -4.6209 2.00000
185 -4.5810 2.00000
186 -4.5606 2.00000
187 -4.5451 2.00000
188 -4.5353 2.00000
189 -4.5346 2.00000
190 -4.5136 2.00000
191 -4.4954 2.00000
192 -4.4443 2.00000
193 -4.4308 2.00000
194 -4.4096 2.00000
195 -4.4024 2.00000
196 -4.3944 2.00000
197 -4.3465 2.00000
198 -4.3391 2.00000
199 -4.3264 2.00000
200 -4.2795 2.00000
201 -4.2478 2.00000
202 -4.2060 2.00000
203 -4.1802 2.00000
204 -4.1586 2.00000
205 -4.1435 2.00000
206 -4.1245 2.00000
207 -4.1079 2.00000
208 -4.0816 2.00000
209 -4.0626 2.00000
210 -4.0427 2.00000
211 -4.0363 2.00000
212 -4.0202 2.00000
213 -3.9767 2.00000
214 -3.9039 2.00000
215 -3.8845 2.00000
216 -3.8654 2.00000
217 -3.8389 2.00000
218 -3.8072 2.00000
219 -3.7819 2.00000
220 -3.7702 2.00000
221 -3.7580 2.00000
222 -3.7319 2.00000
223 -3.7138 2.00000
224 -3.6889 2.00000
225 -3.6574 2.00000
226 -3.6243 2.00000
227 -3.6120 2.00000
228 -3.5923 2.00000
229 -3.5884 2.00000
230 -3.5714 2.00000
231 -3.5589 2.00000
232 -3.5515 2.00000
233 -3.5398 2.00000
234 -3.4847 2.00000
235 -3.4769 2.00000
236 -3.4216 2.00000
237 -3.4144 2.00000
238 -3.4029 2.00000
239 -3.3790 2.00000
240 -3.3656 2.00000
241 -3.3593 2.00000
242 -3.3148 2.00000
243 -3.2938 2.00000
244 -3.2753 2.00000
245 -3.2449 2.00000
246 -3.2105 2.00000
247 -3.1866 2.00000
248 -3.1679 2.00000
249 -3.1550 2.00000
250 -3.1498 2.00000
251 -3.1217 2.00000
252 -3.0998 2.00000
253 -3.0782 2.00000
254 -3.0524 2.00000
255 -3.0247 2.00000
256 -3.0041 2.00001
257 -2.9955 2.00001
258 -2.9615 2.00004
259 -2.9579 2.00004
260 -2.9402 2.00007
261 -2.9335 2.00008
262 -2.8969 2.00023
263 -2.8819 2.00035
264 -2.8568 2.00067
265 -2.8511 2.00078
266 -2.8015 2.00250
267 -2.7565 2.00638
268 -2.7422 2.00837
269 -2.6927 2.01938
270 -2.6691 2.02729
271 -2.6595 2.03098
272 -2.6061 2.05478
273 -2.5508 2.07091
274 -2.5434 2.07058
275 -2.5041 2.04935
276 -2.4904 2.03177
277 -2.4564 1.95674
278 -2.4306 1.86464
279 -2.4050 1.74067
280 -2.3951 1.68395
281 2.7026 -0.00000
282 3.1117 0.00000
283 3.6598 0.00000
284 4.0611 0.00000
285 4.3677 0.00000
286 4.3861 0.00000
287 4.4791 0.00000
288 4.5876 0.00000
289 4.6712 0.00000
290 4.8518 0.00000
291 4.9926 0.00000
292 5.0842 0.00000
293 5.1098 0.00000
294 5.2614 0.00000
295 5.2976 0.00000
296 5.3525 0.00000
297 5.3927 0.00000
298 5.4505 0.00000
299 5.5136 0.00000
300 5.5593 0.00000
301 5.5793 0.00000
302 5.7392 0.00000
303 5.7831 0.00000
304 5.8252 0.00000
305 5.8868 0.00000
306 5.9574 0.00000
307 6.0199 0.00000
308 6.1278 0.00000
309 6.1514 0.00000
310 6.2323 0.00000
311 6.2401 0.00000
312 6.2790 0.00000
313 6.3264 0.00000
314 6.3798 0.00000
315 6.4247 0.00000
316 6.4377 0.00000
317 6.4712 0.00000
318 6.4986 0.00000
319 6.5465 0.00000
320 6.5678 0.00000
321 6.6134 0.00000
322 6.6186 0.00000
323 6.6450 0.00000
324 6.7079 0.00000
325 6.7311 0.00000
326 6.7787 0.00000
327 6.7940 0.00000
328 6.8212 0.00000
329 6.8582 0.00000
330 6.8912 0.00000
331 6.9186 0.00000
332 6.9433 0.00000
333 6.9594 0.00000
334 7.0035 0.00000
335 7.0209 0.00000
336 7.0718 0.00000
337 7.1030 0.00000
338 7.1231 0.00000
339 7.1327 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1785 2.00000
2 -21.7157 2.00000
3 -21.5873 2.00000
4 -21.5284 2.00000
5 -21.4586 2.00000
6 -21.4470 2.00000
7 -21.4092 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 57544.76239 57693.74712-69085.73836 20.89615 285.06000 -216.15419
Hartree 67679.77481 67416.99095-56933.63713 32.64250 281.97215 -100.16584
E(xc) -2611.28079 -2609.17873 -2610.97207 0.88328 -0.09016 -0.49352
Local ************************118126.57750 -28.67603 -569.53413 276.03323
n-local -802.37494 -794.16070 -778.27998 -8.95215 -1.32330 -2.33785
augment 337.22443 330.59357 328.84651 -0.46024 0.33591 2.72304
Kinetic 10564.36819 10458.15039 10428.28783 -9.28281 4.07639 41.16400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5541428 -24.8584495 -41.3184935 7.0507037 0.4968597 0.7688729
in kB -11.2027413 -17.9040904 -29.7592994 5.0782104 0.3578590 0.5537743
external PRESSURE = -19.6220437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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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 -.397E-03 0.454E-03 -.302E-03
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0.734E+01 0.608E+02 -.124E+03 -.115E+02 -.765E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.541E-03 -.270E-03 -.116E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.656E-03 -.304E-03 0.871E-04
-.251E+01 -.147E+03 -.321E+03 -.470E+01 0.168E+03 0.335E+03 0.720E+01 -.211E+02 -.140E+02 0.177E-03 -.179E-03 -.142E-02
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0.220E+02 0.221E+03 -.892E+03 -.284E+02 -.245E+03 0.907E+03 0.637E+01 0.240E+02 -.147E+02 0.246E-03 0.103E-04 -.363E-04
-.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.194E-04 0.836E-04 -.102E-02
0.804E+02 0.121E+03 -.992E+03 -.929E+02 -.124E+03 0.102E+04 0.124E+02 0.318E+01 -.290E+02 0.184E-03 -.992E-04 0.437E-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 -.222E-03 -.455E-03 0.192E-02
0.448E+02 -.572E+02 -.112E+03 -.560E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.145E-03 0.173E-04 -.165E-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 -.320E-03 -.300E-03 0.633E-04
0.858E+01 0.342E+01 -.491E+03 -.945E+01 -.181E+02 0.481E+03 0.849E+00 0.146E+02 0.107E+02 -.410E-03 0.403E-03 -.934E-03
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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 0.129E-03 -.158E-03 0.316E-03
0.472E+02 0.639E+02 -.179E+03 -.610E+02 -.771E+02 0.163E+03 0.130E+02 0.134E+02 0.175E+02 -.508E-03 0.299E-03 -.128E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.859E-03 0.243E-03 0.189E-03
0.279E+02 0.171E+02 -.389E+03 -.381E+02 -.105E+02 0.401E+03 0.102E+02 -.659E+01 -.122E+02 0.544E-04 0.280E-03 -.122E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.462E-03 -.107E-03 -.842E-03
0.859E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.197E+02 -.559E+00 0.193E+02 0.107E-02 -.414E-03 0.889E-04
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.138E-03 -.207E-04 -.876E-03
0.264E+02 -.122E+03 -.863E+03 0.840E+00 0.100E+03 0.864E+03 -.273E+02 0.223E+02 -.127E+01 -.182E-03 -.238E-03 0.109E-02
0.863E+02 0.912E+02 -.919E+03 -.964E+02 -.945E+02 0.933E+03 0.102E+02 0.328E+01 -.137E+02 0.334E-03 -.920E-03 0.891E-03
0.142E+02 -.224E+02 -.507E+03 -.349E+02 0.489E+02 0.500E+03 0.207E+02 -.265E+02 0.692E+01 0.714E-03 -.800E-03 -.703E-03
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0.748E+02 -.145E+03 -.682E+03 -.862E+02 0.167E+03 0.655E+03 0.114E+02 -.224E+02 0.266E+02 -.848E-03 0.527E-03 -.195E-03
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0.149E+03 -.137E+03 -.848E+03 -.179E+03 0.159E+03 0.830E+03 0.299E+02 -.216E+02 0.173E+02 0.224E-03 -.602E-03 0.164E-02
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.582E-04 0.670E-05 0.572E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.733E-04 -.384E-04 0.155E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.672E-04 -.160E-04 0.247E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.136E-03 -.274E-03 0.225E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.538E-04 0.418E-04 0.184E-03
-.273E+02 0.400E+02 -.282E+02 0.325E+02 -.433E+02 0.236E+02 -.525E+01 0.336E+01 0.463E+01 0.101E-03 -.860E-04 -.190E-03
0.453E+02 0.544E+02 -.942E+02 -.511E+02 -.590E+02 0.908E+02 0.576E+01 0.464E+01 0.341E+01 -.600E-04 0.104E-03 -.380E-04
0.491E+02 -.743E+02 -.146E+03 -.541E+02 0.808E+02 0.145E+03 0.503E+01 -.652E+01 0.558E+00 0.274E-04 0.755E-04 0.426E-04
-.256E+02 0.743E+02 -.160E+03 0.278E+02 -.820E+02 0.160E+03 -.218E+01 0.778E+01 -.282E+00 -.683E-04 -.685E-04 0.128E-03
0.243E+02 -.553E+01 -.193E+03 -.287E+02 0.305E+01 0.199E+03 0.439E+01 0.248E+01 -.632E+01 -.361E-03 -.150E-03 0.399E-03
-.755E+02 -.543E+02 -.162E+03 0.817E+02 0.599E+02 0.164E+03 -.608E+01 -.557E+01 -.126E+01 0.308E-04 -.979E-04 0.170E-03
-.572E+01 -.297E+01 -.197E+03 0.788E+01 0.197E+01 0.205E+03 -.206E+01 0.962E+00 -.811E+01 -.128E-04 -.735E-04 0.115E-03
0.354E+02 -.784E+02 -.202E+03 -.375E+02 0.839E+02 0.209E+03 0.215E+01 -.541E+01 -.620E+01 -.731E-04 0.317E-03 0.528E-03
-----------------------------------------------------------------------------------------------
-.929E+02 -.847E+02 0.484E+02 0.284E-13 -.256E-12 0.176E-11 0.929E+02 0.847E+02 -.483E+02 0.140E-02 -.497E-02 -.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031794 0.039645 0.017803
3.58065 1.22216 7.20237 -0.059965 -0.053164 0.026416
2.96411 0.87538 14.27871 0.046830 0.001370 0.037596
0.91763 3.88766 3.51309 -0.025713 -0.007648 0.091964
0.84938 3.73618 10.84339 -0.166680 0.289796 -0.591710
3.36384 3.62790 5.36278 0.018097 0.007722 0.072586
3.32156 3.42607 12.59057 0.002071 -0.021341 0.003197
1.19462 6.16473 8.95528 -0.038004 -0.137390 0.104724
3.63807 6.09720 7.19090 0.020911 0.017175 0.108613
3.09038 5.83488 14.38928 0.012007 -0.021220 0.132037
1.04515 8.74535 3.44062 0.020417 -0.006667 0.098944
0.79931 8.55019 10.86674 0.241952 -0.075455 -0.065347
3.44327 8.50887 5.35962 -0.006747 -0.041648 0.103517
3.30613 8.20018 12.62056 0.016028 0.054668 -0.056494
6.02722 1.70194 9.06670 0.055736 -0.090480 -0.223331
8.41137 0.97806 7.22696 0.069645 0.002717 0.007123
7.91289 1.19534 14.45196 -0.071976 -0.007102 0.042141
5.75312 3.60997 3.48643 0.013000 0.016108 0.091435
5.78579 4.15253 10.80634 -0.183264 0.871127 -0.303143
8.19149 3.40094 5.38287 0.024787 0.007275 0.092663
8.10269 3.44820 12.56156 0.031255 0.027432 0.031656
6.09912 6.62892 9.02959 -0.060140 -0.057868 0.117485
8.47371 5.90592 7.15372 -0.003154 0.033819 0.084108
7.93394 6.40780 15.30518 -0.014101 0.074360 0.039725
5.82431 8.48726 3.46446 -0.001708 0.014588 0.091759
5.68854 9.02657 10.85883 0.375929 -0.657276 0.564362
8.28989 8.29991 5.31138 0.006909 -0.007712 0.133636
8.13131 8.34539 12.77451 -0.032490 0.022687 0.034224
9.39447 3.78929 15.24138 0.021168 0.012973 -0.035675
5.29678 2.13084 15.30841 0.000194 -0.066252 -0.072436
6.08975 4.71338 16.91397 0.017630 0.058275 0.120111
0.63546 0.18203 2.42785 -0.013071 -0.007295 -0.032754
0.73207 0.31376 10.27931 -0.121380 0.005295 -0.076720
2.87554 2.37976 6.29488 -0.005904 0.043053 -0.022842
2.99385 1.84810 12.96105 -0.025755 0.011300 -0.061153
1.44258 2.65182 2.52740 0.007112 0.005610 -0.043482
1.45982 2.72874 9.72879 -0.025620 -0.078390 -0.031750
4.01271 4.80434 6.28263 0.007807 -0.109948 -0.060334
3.44825 4.31424 13.95691 -0.035547 0.010344 -0.051573
4.47080 3.04400 4.31939 0.058868 -0.023147 -0.053661
4.30768 3.68722 11.26732 -0.519321 -0.643419 1.380782
2.10813 4.27747 4.56105 -0.071092 0.018641 -0.057729
1.86520 3.95669 12.05760 0.007167 0.005764 0.010040
2.54297 0.71836 8.35384 0.041492 -0.001141 -0.025977
1.47106 0.73543 14.91888 -0.053424 0.009587 0.030974
0.07447 1.44374 7.88135 -0.020476 0.025943 -0.039085
8.72682 2.26115 15.41064 0.016391 -0.003675 0.018194
0.43282 5.10407 2.57692 0.003447 -0.001471 -0.020943
0.62879 5.16990 10.11027 -0.211766 0.095115 -0.304854
2.94232 7.26556 6.29074 -0.022760 0.084175 -0.069060
3.64496 6.71101 13.12643 -0.040285 -0.010475 -0.084228
1.55355 7.46494 2.50534 0.000880 -0.013268 -0.035322
1.34154 7.61766 9.66182 -0.034466 0.084123 0.049995
4.04763 9.70253 6.29233 0.017624 -0.063440 -0.045309
3.62454 9.19726 13.86677 0.004207 -0.006159 -0.006786
4.58206 7.92083 4.35471 0.065052 0.007064 -0.045767
4.22387 8.51366 11.33720 0.409906 0.271891 -0.506510
2.21342 9.14452 4.50882 -0.070634 0.020213 -0.058254
1.75911 8.45596 12.17927 -0.021153 0.023617 0.008473
2.63791 5.65983 8.40368 0.023533 0.019743 -0.053823
0.21787 6.29261 7.66720 0.003277 0.043098 -0.052298
9.07854 5.30935 15.86743 0.067066 0.051980 0.025063
5.37499 9.65934 2.45523 0.032179 -0.019960 -0.029943
5.54627 0.81586 10.35004 0.084602 -0.049593 0.242637
7.90330 1.93310 6.01566 -0.023546 0.065316 -0.032153
7.60934 1.95325 13.02460 -0.009392 0.007576 -0.003236
6.27660 2.34148 2.54339 -0.003282 -0.009039 -0.036625
6.35765 3.19769 9.61702 0.056875 -0.044906 0.196131
8.50401 4.36893 6.64983 -0.003985 -0.109946 -0.089050
8.90982 4.19455 13.73557 -0.011671 -0.019040 -0.014153
9.43985 3.24281 4.36181 0.097056 -0.018010 -0.077762
9.16057 3.21527 11.41894 1.148274 -0.285832 -1.783513
6.91752 3.98328 4.56456 -0.073559 0.020804 -0.055490
6.81740 4.26175 12.06015 -0.014434 0.010211 -0.015085
7.33201 0.98390 8.43668 -0.101656 0.031620 0.063837
6.50508 0.96518 15.27905 -0.028316 0.048659 -0.001036
4.89063 1.84584 7.92346 0.038181 0.016647 0.050647
3.84408 1.43815 15.54410 0.010813 0.037853 -0.013455
5.33828 4.79881 2.48351 0.016217 0.009659 -0.049696
5.66636 5.67604 10.26968 -0.178274 0.021353 -0.310890
7.98832 6.81285 5.89714 -0.019533 0.074057 -0.067911
8.01880 7.00714 13.75110 -0.023127 -0.009481 0.056337
6.31671 7.20436 2.52549 0.007944 -0.000110 -0.031535
6.25662 8.12866 9.63391 -0.010336 0.114231 -0.055312
8.60621 9.23844 6.60336 0.005069 -0.077864 -0.064892
8.61712 9.53827 13.90900 -0.015366 -0.012290 0.003439
9.53717 8.16664 4.29089 0.095609 -0.003693 -0.075804
9.06503 8.10797 11.39279 -0.866028 0.201754 1.880878
7.01990 8.89665 4.49628 -0.083246 0.053141 -0.078867
6.69559 8.85554 12.17241 -0.016999 0.008763 -0.022068
7.50172 6.09504 8.43550 0.000540 -0.017035 -0.027339
6.54153 5.58663 15.58218 0.056504 -0.009739 -0.017135
5.00684 6.67406 7.83667 -0.032009 0.014721 -0.082200
3.89156 6.02722 15.79264 -0.041027 -0.052548 -0.195458
5.45839 3.29272 16.41026 0.075554 -0.022398 0.059316
5.30134 2.70850 13.76136 0.011571 -0.018791 0.058657
8.11110 7.63028 16.39001 0.004941 0.015806 -0.050674
1.17837 3.56023 15.73903 -0.022526 0.012291 -0.015263
1.54304 6.33990 14.56514 -0.032340 0.008524 -0.050190
7.39063 4.23104 17.82389 -0.069672 -0.049470 -0.069190
5.11176 5.56424 17.94297 0.037174 -0.080077 -0.221673
0.94317 1.12583 2.52410 -0.000789 -0.005069 0.005903
1.88421 2.93589 1.71068 0.006948 -0.012147 0.020086
0.87289 5.99837 2.57787 -0.000406 -0.007852 0.011377
1.98471 7.71363 1.67129 0.001201 -0.009618 0.034852
5.71013 0.85173 2.54231 0.001287 -0.014250 -0.011851
6.65283 2.60701 1.68821 0.002088 -0.006436 0.025576
5.71277 5.72099 2.54868 0.005658 -0.006441 0.008732
6.70632 7.45709 1.67235 0.007973 -0.011951 0.031256
5.97941 2.26845 13.19937 -0.031879 0.019460 0.025282
0.79340 0.17916 14.48698 -0.027990 -0.016133 -0.012911
7.50602 8.38670 16.29682 0.041073 -0.013158 0.030091
1.42195 2.60982 15.75913 -0.000859 0.029842 -0.000967
1.03335 6.02299 15.33728 -0.015938 0.004207 -0.005263
8.07924 4.90093 17.95910 0.100671 0.023405 0.016691
5.37141 5.43642 18.86559 0.095118 -0.047304 0.230366
3.62260 6.65447 16.47629 -0.022939 0.035040 0.033497
-----------------------------------------------------------------------------------
total drift: -0.021272 -0.035869 0.031710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5826724769 eV
energy without entropy= -846.7309815859 energy(sigma->0) = -846.63210885
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.505 2.123
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 0.472 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
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 0.983 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 0.468 2.040
30 0.625 0.971 0.491 2.087
31 0.621 0.948 0.467 2.037
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 2.972 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
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 2.952 0.006 4.200
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 2.999 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.950 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 2.963 0.004 4.195
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 4.186
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 2.976 0.010 4.227
95 1.229 3.001 0.005 4.235
96 1.247 2.975 0.011 4.233
97 1.244 2.952 0.011 4.207
98 1.247 2.954 0.011 4.212
99 1.245 2.958 0.010 4.213
100 1.245 2.952 0.011 4.208
101 1.247 2.948 0.011 4.207
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 0.156 0.006 0.000 0.162
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
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): 1086.301
User time (sec): 873.295
System time (sec): 213.007
Elapsed time (sec): 1086.900
Maximum memory used (kb): 950176.
Average memory used (kb): N/A
Minor page faults: 332424
Major page faults: 0
Voluntary context switches: 25010