./iterations/neb0_image09_iter30_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 05:30:58
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 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 0.538- 39 1.64 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 0.318 0.599 0.615- 94 1.61 39 1.62 51 1.64 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 59 1.63 55 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 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 97 1.64 92 1.64 82 1.66 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.623 0.485 0.722- 101 1.64 95 1.64 92 1.67 100 1.67
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 1.64
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 0.192 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 0.375 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 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 0.098 0.652- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 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 0.824 0.719 0.587- 28 1.66 24 1.66
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 0.885 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 1.69
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 1.67
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.97 10 1.61
95 0.561 0.337 0.700- 30 1.61 31 1.64
96 0.544 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.67
101 0.526 0.571 0.766- 116 0.96 31 1.64
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 0.860 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 0.502 0.766- 100 0.97
116 0.551 0.558 0.806- 101 0.96
117 0.372 0.684 0.704- 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
0.304589790 0.089663830 0.609563250
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341173170 0.351622880 0.537518130
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318150070 0.598990360 0.614945670
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339414240 0.841482220 0.538620050
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811974670 0.122324110 0.616803470
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831655820 0.353870120 0.536237170
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814311530 0.657531510 0.653126840
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834502220 0.856211020 0.545331760
0.964345070 0.388952780 0.650488810
0.544222730 0.217717400 0.653352500
0.623215000 0.485050920 0.722049060
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307373690 0.189563030 0.553107130
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354140370 0.442728880 0.596033290
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191598550 0.405982540 0.514748980
0.260968990 0.073721060 0.356579720
0.151084690 0.075477690 0.636788510
0.007642540 0.148162020 0.336411780
0.895626750 0.231813750 0.657735690
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374653380 0.688490210 0.560470170
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371843540 0.943500920 0.592016560
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180657430 0.867734450 0.519821540
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932400510 0.545406400 0.677191530
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781121300 0.200316550 0.555867400
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914291020 0.430336720 0.586316370
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699735130 0.437325480 0.514793800
0.752439570 0.100971920 0.360115750
0.667527250 0.098116880 0.651887960
0.501895550 0.189427200 0.338209490
0.394837890 0.147545080 0.663328600
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823500800 0.718934200 0.586986250
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885073010 0.978776580 0.593507200
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687300180 0.908838340 0.519562460
0.769855280 0.625497020 0.360065400
0.671177640 0.573209960 0.664502910
0.513820880 0.684917630 0.334504850
0.399128000 0.618561260 0.674411810
0.560660420 0.337335470 0.700494340
0.544386030 0.277420130 0.587573090
0.831732100 0.782428300 0.699402550
0.121026180 0.365045900 0.671867450
0.158734160 0.650771100 0.621728210
0.757919690 0.433605360 0.760663810
0.525952820 0.571056300 0.766291870
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
0.613702290 0.232957740 0.563372930
0.081341650 0.018383600 0.618375740
0.770347220 0.860302850 0.695508390
0.145935430 0.267509780 0.672662610
0.106297900 0.617742980 0.654626230
0.829189470 0.502126330 0.766428260
0.550760770 0.557995420 0.805502360
0.371850700 0.684310220 0.703509430
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
0.30458979 0.08966383 0.60956325
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34117317 0.35162288 0.53751813
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31815007 0.59899036 0.61494567
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33941424 0.84148222 0.53862005
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81197467 0.12232411 0.61680347
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83165582 0.35387012 0.53623717
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81431153 0.65753151 0.65312684
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83450222 0.85621102 0.54533176
0.96434507 0.38895278 0.65048881
0.54422273 0.21771740 0.65335250
0.62321500 0.48505092 0.72204906
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30737369 0.18956303 0.55310713
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35414037 0.44272888 0.59603329
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19159855 0.40598254 0.51474898
0.26096899 0.07372106 0.35657972
0.15108469 0.07547769 0.63678851
0.00764254 0.14816202 0.33641178
0.89562675 0.23181375 0.65773569
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37465338 0.68849021 0.56047017
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37184354 0.94350092 0.59201656
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18065743 0.86773445 0.51982154
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93240051 0.54540640 0.67719153
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78112130 0.20031655 0.55586740
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91429102 0.43033672 0.58631637
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69973513 0.43732548 0.51479380
0.75243957 0.10097192 0.36011575
0.66752725 0.09811688 0.65188796
0.50189555 0.18942720 0.33820949
0.39483789 0.14754508 0.66332860
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82350080 0.71893420 0.58698625
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88507301 0.97877658 0.59350720
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68730018 0.90883834 0.51956246
0.76985528 0.62549702 0.36006540
0.67117764 0.57320996 0.66450291
0.51382088 0.68491763 0.33450485
0.39912800 0.61856126 0.67441181
0.56066042 0.33733547 0.70049434
0.54438603 0.27742013 0.58757309
0.83173210 0.78242830 0.69940255
0.12102618 0.36504590 0.67186745
0.15873416 0.65077110 0.62172821
0.75791969 0.43360536 0.76066381
0.52595282 0.57105630 0.76629187
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
0.61370229 0.23295774 0.56337293
0.08134165 0.01838360 0.61837574
0.77034722 0.86030285 0.69550839
0.14593543 0.26750978 0.67266261
0.10629790 0.61774298 0.65462623
0.82918947 0.50212633 0.76642826
0.55076077 0.55799542 0.80550236
0.37185070 0.68431022 0.70350943
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96802038 0.87371305 14.28065276
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32450054 3.42632586 12.59280274
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10015609 5.83675374 14.40675037
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30736097 8.19967203 12.61861817
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91214102 1.19196527 14.45027432
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10392044 3.44822369 12.56279282
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93491213 6.40719744 15.30124661
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13165667 8.34319417 12.77585797
9.39688695 3.79008035 15.23944368
5.30308043 2.12150802 15.30653330
6.07280639 4.72649138 16.91593432
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99514759 1.84716282 12.95801685
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45085709 4.31409188 13.96367719
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86699758 3.95602378 12.05937438
2.54296535 0.71836160 8.35383557
1.47221757 0.73547876 14.91847744
0.07447136 1.44373813 7.88134753
8.72727365 2.25886736 15.40922127
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65074242 6.70886892 13.13051579
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62336244 9.19377488 13.86957452
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76038381 8.45548216 12.17821270
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08560894 5.31461449 15.86502646
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61149591 1.95194856 13.02268357
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90914427 4.19333871 13.73603230
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81844302 4.26143942 12.06042441
7.33201195 0.98390270 8.43667655
6.50459913 0.95608228 15.27222252
4.89063085 1.84583925 7.92346370
3.84742675 1.43772647 15.54025018
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02445532 7.00552490 13.75172603
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62443463 9.53751220 13.90449676
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69727289 8.85601161 12.17214305
7.50171620 6.09504312 8.43549697
6.54016970 5.58554128 15.56776153
5.00683508 6.67405656 7.83667258
3.88923095 6.02745886 15.79990407
5.46325454 3.28710477 16.41095724
5.30467168 2.70327052 13.76547433
8.10466374 7.62423173 16.38537913
1.17931783 3.55712406 15.74029562
1.54675645 6.34132185 14.56564955
7.38541199 4.22518938 17.82058833
5.12505258 5.56455533 17.95244072
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
5.98011150 2.27001477 13.19852072
0.79261907 0.17913568 14.48710896
7.50650982 8.38306627 16.29414800
1.42204153 2.60670090 15.75892438
1.03580075 6.01948527 15.33637384
8.07988754 4.89287964 17.95563602
5.36678919 5.43728593 18.87105153
3.62343221 6.66813776 16.48159380
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1353 (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) : 0.4236318E+04 (-0.2386288E+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 = 46150.85719002
-Hartree energ DENC = -76256.97754938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89785624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01367070
eigenvalues EBANDS = -1930.53284000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.31824400 eV
energy without entropy = 4236.30457330 energy(sigma->0) = 4236.31368710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662799E+04 (-0.4562446E+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 = 46150.85719002
-Hartree energ DENC = -76256.97754938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89785624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183499
eigenvalues EBANDS = -6593.32989104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.48064275 eV
energy without entropy = -426.49247774 energy(sigma->0) = -426.48458775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163601E+03 (-0.5141586E+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 = 46150.85719002
-Hartree energ DENC = -76256.97754938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89785624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16486700
eigenvalues EBANDS = -7109.84298981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.84070952 eV
energy without entropy = -943.00557652 energy(sigma->0) = -942.89566519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238155E+02 (-0.1233603E+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 = 46150.85719002
-Hartree energ DENC = -76256.97754938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89785624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17061684
eigenvalues EBANDS = -7122.23029079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22226066 eV
energy without entropy = -955.39287750 energy(sigma->0) = -955.27913294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4077805E+00 (-0.4072441E+00)
number of electron 560.0000418 magnetization
augmentation part 51.8815531 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -76256.97754938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89785624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17012049
eigenvalues EBANDS = -7122.63757494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63004116 eV
energy without entropy = -955.80016165 energy(sigma->0) = -955.68674799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079709E+03 (-0.4713770E+02)
number of electron 560.0000346 magnetization
augmentation part 42.2426662 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -77584.09217358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.74931417
PAW double counting = 45894.85689938 -45498.22265327
entropy T*S EENTRO = 0.07090186
eigenvalues EBANDS = -5747.59582463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65917505 eV
energy without entropy = -847.73007691 energy(sigma->0) = -847.68280900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6234342E+00 (-0.1478305E+01)
number of electron 560.0000344 magnetization
augmentation part 41.5588364 magnetization
Broyden mixing:
rms(total) = 0.14814E+01 rms(broyden)= 0.14811E+01
rms(prec ) = 0.15117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
1.2859 1.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -77803.00166531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.88946570
PAW double counting = 65489.20427761 -65092.24643371
entropy T*S EENTRO = 0.11211829
eigenvalues EBANDS = -5539.56786444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03574085 eV
energy without entropy = -847.14785914 energy(sigma->0) = -847.07311361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3217139E+00 (-0.2009707E+00)
number of electron 560.0000350 magnetization
augmentation part 41.7756778 magnetization
Broyden mixing:
rms(total) = 0.60696E+00 rms(broyden)= 0.60687E+00
rms(prec ) = 0.62620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
1.0708 1.0708 2.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -77918.35786743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94948606
PAW double counting = 75907.66050072 -75510.72345562
entropy T*S EENTRO = 0.04692640
eigenvalues EBANDS = -5427.86397814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71402699 eV
energy without entropy = -846.76095339 energy(sigma->0) = -846.72966913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.9565303E-01 (-0.7474526E-01)
number of electron 560.0000349 magnetization
augmentation part 41.7070625 magnetization
Broyden mixing:
rms(total) = 0.13865E+00 rms(broyden)= 0.13850E+00
rms(prec ) = 0.15276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
2.4806 1.1354 1.1354 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78036.11287377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98777440
PAW double counting = 82716.10146518 -82319.71701828
entropy T*S EENTRO = 0.04660227
eigenvalues EBANDS = -5314.49868478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61837396 eV
energy without entropy = -846.66497623 energy(sigma->0) = -846.63390805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1523293E-01 (-0.1517146E-01)
number of electron 560.0000348 magnetization
augmentation part 41.6698014 magnetization
Broyden mixing:
rms(total) = 0.12418E+00 rms(broyden)= 0.12381E+00
rms(prec ) = 0.13789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.5031 1.2262 1.0881 0.6730 0.6730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78069.19690269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11811184
PAW double counting = 83233.01541407 -82836.66433682
entropy T*S EENTRO = 0.07400123
eigenvalues EBANDS = -5282.52378967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60314103 eV
energy without entropy = -846.67714225 energy(sigma->0) = -846.62780810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.1744716E-01 (-0.3124713E-02)
number of electron 560.0000348 magnetization
augmentation part 41.6676648 magnetization
Broyden mixing:
rms(total) = 0.10371E+00 rms(broyden)= 0.10306E+00
rms(prec ) = 0.12111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.5247 1.5382 1.0213 0.9718 0.9718 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78077.53995433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24261855
PAW double counting = 83119.94498209 -82723.55760250
entropy T*S EENTRO = 0.10567394
eigenvalues EBANDS = -5274.35577263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58569386 eV
energy without entropy = -846.69136780 energy(sigma->0) = -846.62091851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.2249998E-01 (-0.2928703E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6701516 magnetization
Broyden mixing:
rms(total) = 0.10794E+00 rms(broyden)= 0.10731E+00
rms(prec ) = 0.12450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.5374 1.6149 1.0109 0.9081 0.9081 0.3862 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78085.92585617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38306017
PAW double counting = 82850.89761582 -82454.44529942
entropy T*S EENTRO = 0.12600017
eigenvalues EBANDS = -5266.17307547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56319389 eV
energy without entropy = -846.68919405 energy(sigma->0) = -846.60519394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.9553168E-02 (-0.3769652E-02)
number of electron 560.0000347 magnetization
augmentation part 41.6668614 magnetization
Broyden mixing:
rms(total) = 0.54776E-01 rms(broyden)= 0.54199E-01
rms(prec ) = 0.64354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.5574 1.6082 1.0414 1.0366 1.0366 0.4753 0.4753 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78093.95901078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46360366
PAW double counting = 82799.92804234 -82403.46060557
entropy T*S EENTRO = 0.13448461
eigenvalues EBANDS = -5258.23451598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55364072 eV
energy without entropy = -846.68812532 energy(sigma->0) = -846.59846892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5056186E-02 (-0.2188377E-02)
number of electron 560.0000348 magnetization
augmentation part 41.6712958 magnetization
Broyden mixing:
rms(total) = 0.31264E-01 rms(broyden)= 0.31174E-01
rms(prec ) = 0.42783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.5609 1.8740 1.1227 1.1227 1.0451 0.7855 0.4535 0.4535 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78102.61234369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53654245
PAW double counting = 82691.66489696 -82295.16230730
entropy T*S EENTRO = 0.13752884
eigenvalues EBANDS = -5249.68726281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54858453 eV
energy without entropy = -846.68611337 energy(sigma->0) = -846.59442748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1865019E-02 (-0.1387627E-02)
number of electron 560.0000347 magnetization
augmentation part 41.6698208 magnetization
Broyden mixing:
rms(total) = 0.40350E-01 rms(broyden)= 0.40114E-01
rms(prec ) = 0.53269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
2.5929 1.6736 1.2473 1.2473 1.0725 0.7980 0.7980 0.3658 0.3658 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78114.63573411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62884839
PAW double counting = 82551.12789457 -82154.59331001
entropy T*S EENTRO = 0.14156193
eigenvalues EBANDS = -5237.79034130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54671951 eV
energy without entropy = -846.68828144 energy(sigma->0) = -846.59390682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.9555733E-04 (-0.3511144E-02)
number of electron 560.0000348 magnetization
augmentation part 41.6685182 magnetization
Broyden mixing:
rms(total) = 0.41472E-01 rms(broyden)= 0.41116E-01
rms(prec ) = 0.53728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.5559 2.5559 1.1376 1.1376 1.0598 1.0598 0.5755 0.5755 0.4205 0.3311
0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78119.69530024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66089653
PAW double counting = 82550.42118561 -82153.88053104
entropy T*S EENTRO = 0.13995418
eigenvalues EBANDS = -5232.76738111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54681507 eV
energy without entropy = -846.68676924 energy(sigma->0) = -846.59346646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1762295E-02 (-0.1237473E-02)
number of electron 560.0000347 magnetization
augmentation part 41.6676356 magnetization
Broyden mixing:
rms(total) = 0.20144E-01 rms(broyden)= 0.19864E-01
rms(prec ) = 0.27922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.5688 2.5688 1.3615 1.3615 1.0623 1.0623 0.6832 0.6832 0.4664 0.4664
0.2805 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78131.75318586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72404464
PAW double counting = 82420.34006594 -82023.76834050
entropy T*S EENTRO = 0.14492924
eigenvalues EBANDS = -5220.80692726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54505277 eV
energy without entropy = -846.68998201 energy(sigma->0) = -846.59336252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1357341E-02 (-0.4701419E-03)
number of electron 560.0000348 magnetization
augmentation part 41.6673022 magnetization
Broyden mixing:
rms(total) = 0.10952E-01 rms(broyden)= 0.10842E-01
rms(prec ) = 0.16548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.7699 2.5440 1.5296 1.5296 1.0824 1.0824 0.8194 0.8194 0.5905 0.4631
0.4631 0.2820 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78139.22435429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74278432
PAW double counting = 82428.02868915 -82031.44921461
entropy T*S EENTRO = 0.14527108
eigenvalues EBANDS = -5213.36394679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54641012 eV
energy without entropy = -846.69168120 energy(sigma->0) = -846.59483381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3152743E-02 (-0.2196906E-03)
number of electron 560.0000348 magnetization
augmentation part 41.6674220 magnetization
Broyden mixing:
rms(total) = 0.11050E-01 rms(broyden)= 0.11014E-01
rms(prec ) = 0.15123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
3.0844 2.5567 1.6363 1.2920 1.2920 1.0689 0.8386 0.8386 0.7542 0.5975
0.4649 0.4649 0.2822 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78148.67584977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77017268
PAW double counting = 82436.02670660 -82039.43884864
entropy T*S EENTRO = 0.14715045
eigenvalues EBANDS = -5203.95325519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54956286 eV
energy without entropy = -846.69671331 energy(sigma->0) = -846.59861301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2473521E-02 (-0.1442369E-03)
number of electron 560.0000347 magnetization
augmentation part 41.6677194 magnetization
Broyden mixing:
rms(total) = 0.62411E-02 rms(broyden)= 0.61781E-02
rms(prec ) = 0.85155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
3.8478 2.6072 1.7533 1.4949 1.4949 1.0279 0.9519 0.9519 0.7237 0.7237
0.4597 0.4597 0.4685 0.2823 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78154.07626804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78550256
PAW double counting = 82439.23456308 -82042.64393611
entropy T*S EENTRO = 0.14813843
eigenvalues EBANDS = -5198.57439732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55203638 eV
energy without entropy = -846.70017481 energy(sigma->0) = -846.60141586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2864752E-02 (-0.8943759E-04)
number of electron 560.0000347 magnetization
augmentation part 41.6673510 magnetization
Broyden mixing:
rms(total) = 0.10486E-01 rms(broyden)= 0.10431E-01
rms(prec ) = 0.14056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
4.3763 2.6095 2.3582 1.3850 1.3850 1.0347 1.0347 0.8536 0.6879 0.6879
0.5883 0.5883 0.4635 0.4635 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78158.94114104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79841761
PAW double counting = 82442.54636725 -82045.95483557
entropy T*S EENTRO = 0.14862714
eigenvalues EBANDS = -5193.72669754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55490113 eV
energy without entropy = -846.70352828 energy(sigma->0) = -846.60444351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1087937E-02 (-0.6205088E-04)
number of electron 560.0000347 magnetization
augmentation part 41.6671040 magnetization
Broyden mixing:
rms(total) = 0.34662E-02 rms(broyden)= 0.33752E-02
rms(prec ) = 0.42458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
4.8315 2.6690 2.4723 1.4337 1.4337 1.0666 1.0666 0.9796 0.8327 0.8327
0.7147 0.7147 0.5284 0.4654 0.4654 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78161.02726155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80060654
PAW double counting = 82466.36878386 -82069.78034598
entropy T*S EENTRO = 0.14843192
eigenvalues EBANDS = -5191.64056488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55598907 eV
energy without entropy = -846.70442099 energy(sigma->0) = -846.60546638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1238658E-02 (-0.2331088E-04)
number of electron 560.0000347 magnetization
augmentation part 41.6667393 magnetization
Broyden mixing:
rms(total) = 0.24253E-02 rms(broyden)= 0.24218E-02
rms(prec ) = 0.31882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
5.5208 2.7048 2.4078 1.7279 1.3190 1.3190 1.0652 1.0652 0.8349 0.8349
0.7870 0.7870 0.5751 0.5751 0.4665 0.4665 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78162.93691344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80482192
PAW double counting = 82475.49419463 -82078.90828168
entropy T*S EENTRO = 0.14836090
eigenvalues EBANDS = -5189.73377107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55722773 eV
energy without entropy = -846.70558863 energy(sigma->0) = -846.60668136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6067893E-03 (-0.4991854E-05)
number of electron 560.0000347 magnetization
augmentation part 41.6666988 magnetization
Broyden mixing:
rms(total) = 0.15026E-02 rms(broyden)= 0.14968E-02
rms(prec ) = 0.19490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
6.5992 2.8797 2.5286 2.0454 1.2923 1.2923 1.1205 1.1205 1.0811 0.8915
0.8038 0.8038 0.6207 0.6207 0.5644 0.4657 0.4657 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78163.69023439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80454605
PAW double counting = 82474.55749485 -82077.97241215
entropy T*S EENTRO = 0.14829463
eigenvalues EBANDS = -5188.97988452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55783452 eV
energy without entropy = -846.70612915 energy(sigma->0) = -846.60726606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.3753243E-03 (-0.3065523E-05)
number of electron 560.0000347 magnetization
augmentation part 41.6667500 magnetization
Broyden mixing:
rms(total) = 0.10412E-02 rms(broyden)= 0.10391E-02
rms(prec ) = 0.12522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
6.8745 2.9625 2.5080 2.2751 1.3492 1.3492 1.1819 1.1819 1.0911 0.7944
0.7944 0.8933 0.6705 0.6705 0.6058 0.6058 0.4659 0.4659 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78164.18991668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80405315
PAW double counting = 82475.38864723 -82078.80409211
entropy T*S EENTRO = 0.14816724
eigenvalues EBANDS = -5188.47942968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55820984 eV
energy without entropy = -846.70637708 energy(sigma->0) = -846.60759892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1427094E-03 (-0.1019292E-05)
number of electron 560.0000347 magnetization
augmentation part 41.6667575 magnetization
Broyden mixing:
rms(total) = 0.77230E-03 rms(broyden)= 0.76662E-03
rms(prec ) = 0.93184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
7.1052 3.0429 2.4661 2.4661 1.3921 1.3921 1.0439 1.0439 1.0628 1.0628
0.9837 0.8101 0.8101 0.7010 0.7010 0.5907 0.5907 0.4660 0.4660 0.2821
0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78164.38817836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80403961
PAW double counting = 82474.19106202 -82077.60642744
entropy T*S EENTRO = 0.14812039
eigenvalues EBANDS = -5188.28132980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55835255 eV
energy without entropy = -846.70647294 energy(sigma->0) = -846.60772601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7056159E-04 (-0.8633405E-06)
number of electron 560.0000347 magnetization
augmentation part 41.6667345 magnetization
Broyden mixing:
rms(total) = 0.85028E-03 rms(broyden)= 0.84806E-03
rms(prec ) = 0.11215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
7.2124 2.7286 2.7286 2.7215 1.6844 1.3937 1.3937 1.1265 1.1265 1.1306
0.8192 0.8192 0.8799 0.8799 0.7946 0.6473 0.6473 0.5802 0.4659 0.4659
0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78164.47511502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80410033
PAW double counting = 82473.17168822 -82076.58702480
entropy T*S EENTRO = 0.14809160
eigenvalues EBANDS = -5188.19452445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55842311 eV
energy without entropy = -846.70651471 energy(sigma->0) = -846.60778698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4104435E-04 (-0.4261556E-06)
number of electron 560.0000347 magnetization
augmentation part 41.6667386 magnetization
Broyden mixing:
rms(total) = 0.55083E-03 rms(broyden)= 0.54932E-03
rms(prec ) = 0.66696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
7.8093 3.7882 2.6449 2.6449 2.6342 1.4326 1.4326 1.0025 1.0025 1.0330
1.0330 0.8264 0.8264 1.0111 0.9441 0.6701 0.6701 0.6547 0.5955 0.4659
0.4659 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78164.52746710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80450523
PAW double counting = 82472.50622901 -82075.92131690
entropy T*S EENTRO = 0.14806186
eigenvalues EBANDS = -5188.14283727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55846416 eV
energy without entropy = -846.70652602 energy(sigma->0) = -846.60781811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3086302E-04 (-0.2564370E-06)
number of electron 560.0000347 magnetization
augmentation part 41.6667452 magnetization
Broyden mixing:
rms(total) = 0.27883E-03 rms(broyden)= 0.27672E-03
rms(prec ) = 0.30588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
7.9679 3.9439 2.6445 2.4506 2.4506 1.3914 1.3914 1.1470 1.1470 1.1371
1.1371 0.8204 0.8204 0.9519 0.8476 0.8476 0.6724 0.6724 0.6763 0.5926
0.4659 0.4659 0.2821 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78164.54532882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80441252
PAW double counting = 82472.97561700 -82076.39082431
entropy T*S EENTRO = 0.14801916
eigenvalues EBANDS = -5188.12475159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55849502 eV
energy without entropy = -846.70651418 energy(sigma->0) = -846.60783474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1514753E-05 (-0.1608459E-06)
number of electron 560.0000347 magnetization
augmentation part 41.6667452 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46150.85719002
-Hartree energ DENC = -78164.54311188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80445447
PAW double counting = 82473.07500998 -82076.49025595
entropy T*S EENTRO = 0.14801698
eigenvalues EBANDS = -5188.12697114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55849653 eV
energy without entropy = -846.70651352 energy(sigma->0) = -846.60783553
--------------------------------------------------------------------------------------------------------
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 -90.0887 2 -90.1049 3 -90.1256 4 -89.9125 5 -89.9709
6 -90.0987 7 -90.2798 8 -90.0378 9 -90.0602 10 -89.6238
11 -89.9121 12 -90.2154 13 -90.0965 14 -90.0103 15 -90.2152
16 -90.0643 17 -90.9562 18 -89.9165 19 -90.1857 20 -90.0661
21 -90.2392 22 -90.0117 23 -89.9909 24 -90.5074 25 -89.9173
26 -90.3411 27 -90.0772 28 -91.0571 29 -90.6409 30 -90.3984
31 -90.1813 32 -75.4661 33 -76.0845 34 -75.9794 35 -76.0127
36 -76.4620 37 -75.9370 38 -75.9748 39 -75.6370 40 -75.9784
41 -76.1279 42 -76.0000 43 -75.7281 44 -75.9653 45 -76.2421
46 -75.9389 47 -76.4651 48 -75.4483 49 -75.9341 50 -75.9347
51 -75.7911 52 -76.4492 53 -76.0443 54 -75.9916 55 -76.1052
56 -75.9860 57 -76.0988 58 -75.9961 59 -76.1467 60 -75.9334
61 -75.9016 62 -76.3187 63 -75.4547 64 -76.2580 65 -75.9399
66 -76.6926 67 -76.4951 68 -76.1989 69 -75.9405 70 -76.3862
71 -75.9978 72 -76.1826 73 -75.9916 74 -76.3338 75 -76.0078
76 -76.5356 77 -76.0585 78 -76.1958 79 -75.4528 80 -75.8807
81 -75.9211 82 -76.3958 83 -76.5000 84 -75.9905 85 -75.9694
86 -76.7212 87 -76.0075 88 -76.3148 89 -76.0039 90 -76.2311
91 -75.9444 92 -75.9779 93 -75.9595 94 -75.8705 95 -76.2063
96 -76.1966 97 -76.1400 98 -76.1319 99 -75.7037 100 -75.7103
101 -76.0991 102 -38.9466 103 -40.6938 104 -38.9597 105 -40.6731
106 -38.9289 107 -40.7210 108 -38.9474 109 -40.7272 110 -40.2107
111 -40.2118 112 -40.4273 113 -39.9798 114 -39.7302 115 -40.0235
116 -40.5660 117 -40.1071
E-fermi : -2.2962 XC(G=0): -6.1307 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1970 2.00000
2 -21.6750 2.00000
3 -21.6205 2.00000
4 -21.5183 2.00000
5 -21.4874 2.00000
6 -21.3734 2.00000
7 -21.3653 2.00000
8 -21.3384 2.00000
9 -21.3078 2.00000
10 -21.2715 2.00000
11 -21.2626 2.00000
12 -21.2443 2.00000
13 -21.1749 2.00000
14 -21.1016 2.00000
15 -21.0208 2.00000
16 -20.9566 2.00000
17 -20.9132 2.00000
18 -20.9042 2.00000
19 -20.8454 2.00000
20 -20.8092 2.00000
21 -20.7637 2.00000
22 -20.7571 2.00000
23 -20.7412 2.00000
24 -20.6837 2.00000
25 -20.5887 2.00000
26 -20.5252 2.00000
27 -20.4381 2.00000
28 -20.4026 2.00000
29 -20.3347 2.00000
30 -20.3178 2.00000
31 -20.3005 2.00000
32 -20.2690 2.00000
33 -20.2638 2.00000
34 -20.1924 2.00000
35 -20.1820 2.00000
36 -20.1084 2.00000
37 -20.0915 2.00000
38 -20.0741 2.00000
39 -20.0457 2.00000
40 -20.0230 2.00000
41 -19.9753 2.00000
42 -19.9571 2.00000
43 -19.9256 2.00000
44 -19.8852 2.00000
45 -19.8646 2.00000
46 -19.8268 2.00000
47 -19.8033 2.00000
48 -19.7921 2.00000
49 -19.7774 2.00000
50 -19.7372 2.00000
51 -19.7229 2.00000
52 -19.7157 2.00000
53 -19.6972 2.00000
54 -19.6777 2.00000
55 -19.6623 2.00000
56 -19.6582 2.00000
57 -19.6515 2.00000
58 -19.6318 2.00000
59 -19.6290 2.00000
60 -19.6280 2.00000
61 -19.6197 2.00000
62 -19.6105 2.00000
63 -19.6068 2.00000
64 -19.5890 2.00000
65 -19.5752 2.00000
66 -19.5592 2.00000
67 -19.5429 2.00000
68 -19.5379 2.00000
69 -19.5275 2.00000
70 -19.3881 2.00000
71 -11.5235 2.00000
72 -11.0887 2.00000
73 -11.0043 2.00000
74 -10.7561 2.00000
75 -10.7469 2.00000
76 -10.7094 2.00000
77 -10.6872 2.00000
78 -10.6478 2.00000
79 -10.6153 2.00000
80 -10.4740 2.00000
81 -10.3209 2.00000
82 -9.9586 2.00000
83 -9.9432 2.00000
84 -9.8807 2.00000
85 -9.7772 2.00000
86 -9.7600 2.00000
87 -9.7390 2.00000
88 -9.6794 2.00000
89 -9.6740 2.00000
90 -9.5661 2.00000
91 -9.5498 2.00000
92 -9.2688 2.00000
93 -9.0095 2.00000
94 -8.8920 2.00000
95 -8.8562 2.00000
96 -8.7886 2.00000
97 -8.7321 2.00000
98 -8.7147 2.00000
99 -8.6135 2.00000
100 -8.5724 2.00000
101 -8.5483 2.00000
102 -8.4985 2.00000
103 -8.4102 2.00000
104 -8.3611 2.00000
105 -8.2868 2.00000
106 -8.2407 2.00000
107 -8.2045 2.00000
108 -8.0983 2.00000
109 -8.0192 2.00000
110 -8.0097 2.00000
111 -7.9962 2.00000
112 -7.9794 2.00000
113 -7.8931 2.00000
114 -7.8718 2.00000
115 -7.8648 2.00000
116 -7.8220 2.00000
117 -7.8085 2.00000
118 -7.7921 2.00000
119 -7.7419 2.00000
120 -7.7126 2.00000
121 -7.6851 2.00000
122 -7.6388 2.00000
123 -7.6343 2.00000
124 -7.5949 2.00000
125 -7.5522 2.00000
126 -7.5235 2.00000
127 -7.5016 2.00000
128 -7.4671 2.00000
129 -7.4567 2.00000
130 -7.4417 2.00000
131 -7.3926 2.00000
132 -7.3866 2.00000
133 -7.3397 2.00000
134 -7.3230 2.00000
135 -7.3208 2.00000
136 -7.2266 2.00000
137 -7.1787 2.00000
138 -7.1534 2.00000
139 -6.9544 2.00000
140 -6.8523 2.00000
141 -6.7128 2.00000
142 -6.3445 2.00000
143 -6.0527 2.00000
144 -5.8034 2.00000
145 -5.7312 2.00000
146 -5.6536 2.00000
147 -5.6493 2.00000
148 -5.5716 2.00000
149 -5.4946 2.00000
150 -5.4678 2.00000
151 -5.4135 2.00000
152 -5.3985 2.00000
153 -5.3754 2.00000
154 -5.3400 2.00000
155 -5.3243 2.00000
156 -5.2825 2.00000
157 -5.2626 2.00000
158 -5.2599 2.00000
159 -5.2347 2.00000
160 -5.2061 2.00000
161 -5.1843 2.00000
162 -5.1467 2.00000
163 -5.1301 2.00000
164 -5.1150 2.00000
165 -5.0998 2.00000
166 -5.0815 2.00000
167 -5.0312 2.00000
168 -4.9839 2.00000
169 -4.9513 2.00000
170 -4.9226 2.00000
171 -4.9003 2.00000
172 -4.8841 2.00000
173 -4.8761 2.00000
174 -4.8339 2.00000
175 -4.8170 2.00000
176 -4.8015 2.00000
177 -4.7753 2.00000
178 -4.7470 2.00000
179 -4.7024 2.00000
180 -4.6904 2.00000
181 -4.6624 2.00000
182 -4.6362 2.00000
183 -4.6285 2.00000
184 -4.6205 2.00000
185 -4.5731 2.00000
186 -4.5550 2.00000
187 -4.5417 2.00000
188 -4.5294 2.00000
189 -4.5275 2.00000
190 -4.5070 2.00000
191 -4.4945 2.00000
192 -4.4293 2.00000
193 -4.4229 2.00000
194 -4.4031 2.00000
195 -4.3926 2.00000
196 -4.3865 2.00000
197 -4.3331 2.00000
198 -4.3249 2.00000
199 -4.3185 2.00000
200 -4.2700 2.00000
201 -4.2357 2.00000
202 -4.1953 2.00000
203 -4.1705 2.00000
204 -4.1507 2.00000
205 -4.1351 2.00000
206 -4.1177 2.00000
207 -4.1001 2.00000
208 -4.0708 2.00000
209 -4.0533 2.00000
210 -4.0330 2.00000
211 -4.0274 2.00000
212 -4.0042 2.00000
213 -3.9674 2.00000
214 -3.9059 2.00000
215 -3.8702 2.00000
216 -3.8555 2.00000
217 -3.8410 2.00000
218 -3.8000 2.00000
219 -3.7735 2.00000
220 -3.7637 2.00000
221 -3.7505 2.00000
222 -3.7260 2.00000
223 -3.7081 2.00000
224 -3.6849 2.00000
225 -3.6500 2.00000
226 -3.6171 2.00000
227 -3.6051 2.00000
228 -3.5821 2.00000
229 -3.5736 2.00000
230 -3.5634 2.00000
231 -3.5498 2.00000
232 -3.5429 2.00000
233 -3.5315 2.00000
234 -3.4859 2.00000
235 -3.4658 2.00000
236 -3.4154 2.00000
237 -3.4107 2.00000
238 -3.3988 2.00000
239 -3.3758 2.00000
240 -3.3588 2.00000
241 -3.3520 2.00000
242 -3.3066 2.00000
243 -3.2871 2.00000
244 -3.2726 2.00000
245 -3.2406 2.00000
246 -3.2177 2.00000
247 -3.1816 2.00000
248 -3.1581 2.00000
249 -3.1481 2.00000
250 -3.1429 2.00000
251 -3.1169 2.00000
252 -3.1136 2.00000
253 -3.0732 2.00000
254 -3.0468 2.00000
255 -3.0315 2.00000
256 -2.9996 2.00001
257 -2.9873 2.00001
258 -2.9534 2.00003
259 -2.9506 2.00004
260 -2.9352 2.00006
261 -2.9302 2.00007
262 -2.8907 2.00022
263 -2.8742 2.00034
264 -2.8554 2.00056
265 -2.8438 2.00075
266 -2.8035 2.00197
267 -2.7489 2.00623
268 -2.7370 2.00783
269 -2.6899 2.01769
270 -2.6610 2.02706
271 -2.6517 2.03061
272 -2.5937 2.05643
273 -2.5414 2.07092
274 -2.5306 2.06998
275 -2.5000 2.05392
276 -2.4873 2.03978
277 -2.4484 1.95881
278 -2.4219 1.86474
279 -2.3931 1.72286
280 -2.3867 1.68599
281 2.7061 -0.00000
282 3.1153 0.00000
283 3.6562 0.00000
284 4.0476 0.00000
285 4.3700 0.00000
286 4.3869 0.00000
287 4.4821 0.00000
288 4.5813 0.00000
289 4.6712 0.00000
290 4.8502 0.00000
291 4.9976 0.00000
292 5.0700 0.00000
293 5.1051 0.00000
294 5.2486 0.00000
295 5.2995 0.00000
296 5.3509 0.00000
297 5.3956 0.00000
298 5.4548 0.00000
299 5.5149 0.00000
300 5.5588 0.00000
301 5.5813 0.00000
302 5.7384 0.00000
303 5.7823 0.00000
304 5.8266 0.00000
305 5.8902 0.00000
306 5.9518 0.00000
307 6.0241 0.00000
308 6.1293 0.00000
309 6.1483 0.00000
310 6.2296 0.00000
311 6.2399 0.00000
312 6.2837 0.00000
313 6.3294 0.00000
314 6.3802 0.00000
315 6.4265 0.00000
316 6.4398 0.00000
317 6.4717 0.00000
318 6.4983 0.00000
319 6.5455 0.00000
320 6.5736 0.00000
321 6.6194 0.00000
322 6.6218 0.00000
323 6.6461 0.00000
324 6.7103 0.00000
325 6.7321 0.00000
326 6.7826 0.00000
327 6.7996 0.00000
328 6.8283 0.00000
329 6.8628 0.00000
330 6.8907 0.00000
331 6.9167 0.00000
332 6.9473 0.00000
333 6.9662 0.00000
334 7.0065 0.00000
335 7.0275 0.00000
336 7.0787 0.00000
337 7.1098 0.00000
338 7.1275 0.00000
339 7.1571 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1784 2.00000
2 -21.7124 2.00000
3 -21.5839 2.00000
4 -21.5204 2.00000
5 -21.4524 2.00000
6 -21.4357 2.00000
7 -21.4029 2.00000
8 -21.3363 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57543.20683 57695.70012-69088.23882 16.20659 289.19186 -215.94717
Hartree 67683.14597 67425.56424-56944.13821 31.45817 282.90302 -99.98449
E(xc) -2611.24278 -2609.10846 -2610.94533 0.89247 -0.09980 -0.49337
Local ************************118140.43120 -23.00410 -574.46286 275.38001
n-local -802.55736 -794.67657 -777.99686 -9.17780 -0.99572 -2.39156
augment 337.29653 330.61085 328.83055 -0.45094 0.32839 2.74275
Kinetic 10564.83481 10457.78704 10427.51473 -9.18932 3.87025 41.40898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5818415 -25.8927980 -40.9455405 6.7350616 0.7351400 0.7151429
in kB -11.2226910 -18.6490712 -29.4906831 4.8508718 0.5294784 0.5150757
external PRESSURE = -19.7874818 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.392E-03 0.358E-03 -.128E-02
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0.697E+01 0.605E+02 -.124E+03 -.112E+02 -.762E+02 0.110E+03 0.536E+01 0.154E+02 0.123E+02 -.127E-02 -.461E-03 -.164E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.678E-03 -.475E-03 -.443E-03
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0.215E+02 0.222E+03 -.891E+03 -.279E+02 -.246E+03 0.906E+03 0.640E+01 0.242E+02 -.145E+02 0.315E-03 -.110E-03 0.469E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 0.713E-04 0.120E-04 -.220E-02
0.810E+02 0.120E+03 -.992E+03 -.934E+02 -.123E+03 0.102E+04 0.124E+02 0.280E+01 -.289E+02 0.299E-03 -.118E-03 0.148E-02
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0.450E+02 -.571E+02 -.112E+03 -.561E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.206E-03 0.234E-03 -.236E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.319E-03 -.100E-04 -.103E-02
0.770E+01 0.304E+01 -.490E+03 -.832E+01 -.176E+02 0.480E+03 0.585E+00 0.146E+02 0.107E+02 -.627E-03 0.359E-03 -.869E-03
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0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.136E-03 0.156E-03 -.173E-03
0.470E+02 0.641E+02 -.179E+03 -.609E+02 -.772E+02 0.163E+03 0.130E+02 0.133E+02 0.175E+02 -.706E-03 0.377E-03 -.175E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.632E-03 0.999E-04 -.274E-03
0.280E+02 0.172E+02 -.388E+03 -.382E+02 -.105E+02 0.401E+03 0.101E+02 -.668E+01 -.121E+02 -.385E-04 0.127E-03 -.160E-02
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.855E-03 0.571E-04 -.209E-02
0.858E+02 -.111E+03 -.650E+03 -.105E+03 0.111E+03 0.631E+03 0.194E+02 0.440E-01 0.197E+02 0.595E-03 -.252E-03 0.487E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.662E-04 0.887E-04 -.193E-02
0.266E+02 -.122E+03 -.867E+03 0.511E+00 0.999E+02 0.869E+03 -.270E+02 0.223E+02 -.189E+01 0.481E-03 -.188E-03 0.158E-02
0.849E+02 0.910E+02 -.920E+03 -.942E+02 -.944E+02 0.933E+03 0.934E+01 0.349E+01 -.137E+02 0.260E-03 -.628E-03 0.163E-02
0.150E+02 -.232E+02 -.507E+03 -.359E+02 0.497E+02 0.501E+03 0.208E+02 -.265E+02 0.666E+01 0.122E-02 -.664E-03 -.476E-03
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0.746E+02 -.145E+03 -.681E+03 -.860E+02 0.167E+03 0.654E+03 0.115E+02 -.224E+02 0.269E+02 -.786E-03 0.481E-03 0.275E-03
-.110E+03 0.110E+03 -.919E+03 0.107E+03 -.146E+03 0.930E+03 0.322E+01 0.369E+02 -.111E+02 0.232E-03 -.719E-03 0.162E-02
0.148E+03 -.138E+03 -.847E+03 -.178E+03 0.161E+03 0.830E+03 0.292E+02 -.220E+02 0.170E+02 0.200E-03 -.624E-03 0.168E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.706E-04 -.303E-03 0.222E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.257E-04 0.775E-04 0.193E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.130E-03 -.185E-03 0.227E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.637E-04 0.208E-05 0.337E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.211E-03 -.438E-03 0.300E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.439E-04 0.804E-04 0.289E-03
-.274E+02 0.395E+02 -.276E+02 0.327E+02 -.429E+02 0.229E+02 -.529E+01 0.334E+01 0.472E+01 0.218E-03 -.130E-03 -.281E-03
0.452E+02 0.542E+02 -.945E+02 -.509E+02 -.588E+02 0.911E+02 0.575E+01 0.461E+01 0.339E+01 -.127E-03 0.502E-04 0.970E-05
0.488E+02 -.749E+02 -.146E+03 -.539E+02 0.816E+02 0.145E+03 0.504E+01 -.661E+01 0.550E+00 0.702E-05 0.605E-04 0.110E-03
-.255E+02 0.743E+02 -.160E+03 0.277E+02 -.820E+02 0.160E+03 -.218E+01 0.779E+01 -.270E+00 -.872E-04 0.317E-04 0.275E-03
0.242E+02 -.517E+01 -.193E+03 -.286E+02 0.269E+01 0.199E+03 0.437E+01 0.251E+01 -.627E+01 -.343E-03 -.170E-03 0.517E-03
-.756E+02 -.536E+02 -.162E+03 0.817E+02 0.590E+02 0.163E+03 -.605E+01 -.548E+01 -.123E+01 0.131E-03 -.176E-04 0.287E-03
-.478E+01 -.272E+01 -.198E+03 0.699E+01 0.159E+01 0.207E+03 -.200E+01 0.998E+00 -.841E+01 -.484E-05 -.945E-04 0.271E-03
0.346E+02 -.786E+02 -.201E+03 -.366E+02 0.838E+02 0.207E+03 0.206E+01 -.536E+01 -.600E+01 0.267E-04 0.125E-03 0.411E-03
-----------------------------------------------------------------------------------------------
-.923E+02 -.850E+02 0.482E+02 -.298E-12 -.213E-12 -.625E-12 0.923E+02 0.850E+02 -.481E+02 0.754E-03 -.416E-02 -.623E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.034584 0.032594 0.023573
3.58065 1.22216 7.20237 -0.061699 -0.053584 0.025752
2.96802 0.87371 14.28065 -0.092275 0.019769 -0.110845
0.91763 3.88766 3.51309 -0.027245 -0.006505 0.094203
0.84938 3.73618 10.84339 -0.110669 0.292884 -0.529608
3.36384 3.62790 5.36278 0.018166 0.007055 0.070696
3.32450 3.42633 12.59280 -0.047131 0.051410 0.074050
1.19462 6.16473 8.95528 -0.034970 -0.125452 0.103531
3.63807 6.09720 7.19090 0.018144 0.016364 0.107689
3.10016 5.83675 14.40675 -0.289187 -0.034968 -0.564947
1.04515 8.74535 3.44062 0.018775 -0.004965 0.101598
0.79931 8.55019 10.86674 0.232578 -0.079970 -0.054142
3.44327 8.50887 5.35962 -0.006484 -0.041370 0.101571
3.30736 8.19967 12.61862 -0.001124 -0.126666 0.106411
6.02722 1.70194 9.06670 0.058262 -0.090473 -0.226457
8.41137 0.97806 7.22696 0.070693 0.002558 0.006104
7.91214 1.19197 14.45027 0.083241 0.029453 -0.019186
5.75312 3.60997 3.48643 0.012794 0.017446 0.093953
5.78579 4.15253 10.80634 -0.156576 0.874263 -0.287764
8.19149 3.40094 5.38287 0.025214 0.007297 0.091991
8.10392 3.44822 12.56279 -0.014368 -0.013803 -0.030640
6.09912 6.62892 9.02959 -0.057030 -0.058704 0.113763
8.47371 5.90592 7.15372 -0.002185 0.033276 0.082052
7.93491 6.40720 15.30125 -0.033874 -0.091755 0.053002
5.82431 8.48726 3.46446 -0.001909 0.016688 0.094431
5.68854 9.02657 10.85883 0.400921 -0.655954 0.569153
8.28989 8.29991 5.31138 0.007456 -0.007067 0.132499
8.13166 8.34319 12.77586 0.018812 0.046094 -0.038230
9.39689 3.79008 15.23944 -0.027878 -0.010842 0.062600
5.30308 2.12151 15.30653 -0.055152 0.182516 0.125063
6.07281 4.72649 16.91593 0.704340 -0.509565 -0.356824
0.63546 0.18203 2.42785 -0.012550 -0.007204 -0.033794
0.73207 0.31376 10.27931 -0.119884 0.010178 -0.082132
2.87554 2.37976 6.29488 -0.005528 0.042938 -0.022134
2.99515 1.84716 12.95802 -0.002245 -0.039370 0.030703
1.44258 2.65182 2.52740 0.007774 0.004718 -0.044772
1.45982 2.72874 9.72879 -0.025911 -0.072698 -0.030396
4.01271 4.80434 6.28263 0.008218 -0.109164 -0.059325
3.45086 4.31409 13.96368 -0.037497 -0.003125 -0.087043
4.47080 3.04400 4.31939 0.058845 -0.023375 -0.053388
4.30768 3.68722 11.26732 -0.501024 -0.641569 1.395244
2.10813 4.27747 4.56105 -0.070773 0.018678 -0.057420
1.86700 3.95602 12.05937 -0.031478 -0.001004 -0.033545
2.54297 0.71836 8.35384 0.043272 -0.000474 -0.027037
1.47222 0.73548 14.91848 -0.039919 -0.001113 0.013385
0.07447 1.44374 7.88135 -0.020291 0.026944 -0.039794
8.72727 2.25887 15.40922 0.000493 0.008981 -0.008557
0.43282 5.10407 2.57692 0.004006 -0.001014 -0.021982
0.62879 5.16990 10.11027 -0.209793 0.088050 -0.296770
2.94232 7.26556 6.29074 -0.022237 0.083575 -0.068025
3.65074 6.70887 13.13052 -0.091493 0.050573 0.003045
1.55355 7.46494 2.50534 0.001600 -0.014382 -0.036917
1.34154 7.61766 9.66182 -0.033142 0.077149 0.041460
4.04763 9.70253 6.29233 0.017881 -0.063280 -0.044545
3.62336 9.19377 13.86957 0.020030 -0.000535 -0.034700
4.58206 7.92083 4.35471 0.064949 0.006603 -0.045418
4.22387 8.51366 11.33720 0.452363 0.289195 -0.552414
2.21342 9.14452 4.50882 -0.070279 0.020062 -0.058079
1.76038 8.45548 12.17821 -0.020306 0.023709 0.007277
2.63791 5.65983 8.40368 0.024403 0.018654 -0.054020
0.21787 6.29261 7.66720 0.002905 0.041213 -0.051140
9.08561 5.31461 15.86503 0.031920 -0.030843 0.001793
5.37499 9.65934 2.45523 0.032318 -0.019908 -0.031180
5.54627 0.81586 10.35004 0.082519 -0.054112 0.246817
7.90330 1.93310 6.01566 -0.023731 0.065005 -0.031424
7.61150 1.95195 13.02268 -0.024719 -0.002996 0.019590
6.27660 2.34148 2.54339 -0.002956 -0.009860 -0.037941
6.35765 3.19769 9.61702 0.054815 -0.043872 0.197272
8.50401 4.36893 6.64983 -0.004188 -0.109488 -0.088241
8.90914 4.19334 13.73603 0.014172 0.023349 -0.009433
9.43985 3.24281 4.36181 0.097714 -0.018269 -0.078030
9.16057 3.21527 11.41894 1.162731 -0.275897 -1.782911
6.91752 3.98328 4.56456 -0.074052 0.020777 -0.055797
6.81844 4.26144 12.06042 -0.035782 0.006538 -0.024974
7.33201 0.98390 8.43668 -0.103651 0.032115 0.065194
6.50460 0.95608 15.27222 0.013696 -0.023960 0.049005
4.89063 1.84584 7.92346 0.039018 0.016646 0.052187
3.84743 1.43773 15.54025 0.017097 0.013185 0.088603
5.33828 4.79881 2.48351 0.016290 0.010146 -0.051164
5.66636 5.67604 10.26968 -0.177586 0.019280 -0.308509
7.98832 6.81285 5.89714 -0.019780 0.073484 -0.066876
8.02446 7.00552 13.75173 -0.035666 0.030840 -0.043388
6.31671 7.20436 2.52549 0.008250 -0.001207 -0.033158
6.25662 8.12866 9.63391 -0.013464 0.114866 -0.052139
8.60621 9.23844 6.60336 0.004956 -0.077715 -0.064223
8.62443 9.53751 13.90450 -0.071717 0.019374 0.046178
9.53717 8.16664 4.29089 0.096259 -0.004137 -0.075983
9.06503 8.10797 11.39279 -0.862498 0.191962 1.880442
7.01990 8.89665 4.49628 -0.083734 0.052855 -0.079127
6.69727 8.85601 12.17214 -0.037809 -0.000829 -0.014326
7.50172 6.09504 8.43550 -0.001643 -0.016634 -0.025636
6.54017 5.58554 15.56776 -0.046565 -0.093833 0.233066
5.00684 6.67406 7.83667 -0.030917 0.014919 -0.080171
3.88923 6.02746 15.79990 0.116743 0.218560 0.475212
5.46325 3.28710 16.41096 0.054206 0.092690 0.047052
5.30467 2.70327 13.76547 -0.042121 0.056009 -0.031144
8.10466 7.62423 16.38538 0.091378 0.061538 0.073841
1.17932 3.55712 15.74030 -0.027354 0.035694 -0.018699
1.54676 6.34132 14.56565 0.048882 -0.043595 0.013006
7.38541 4.22519 17.82059 -0.143440 0.152592 -0.171652
5.12505 5.56456 17.95244 -0.434917 0.274215 -0.403143
0.94317 1.12583 2.52410 -0.000854 -0.005939 0.006458
1.88421 2.93589 1.71068 0.006738 -0.012053 0.021380
0.87289 5.99837 2.57787 -0.000719 -0.008929 0.012077
1.98471 7.71363 1.67129 0.001026 -0.009289 0.036271
5.71013 0.85173 2.54231 0.001283 -0.015188 -0.011291
6.65283 2.60701 1.68821 0.002163 -0.006351 0.026798
5.71277 5.72099 2.54868 0.005636 -0.007491 0.009444
6.70632 7.45709 1.67235 0.008109 -0.011696 0.032702
5.98011 2.27001 13.19852 0.025332 -0.015212 -0.020811
0.79262 0.17914 14.48711 0.014313 0.011805 -0.000408
7.50651 8.38307 16.29415 -0.029691 0.074628 0.017997
1.42204 2.60670 15.75892 -0.005471 0.013930 -0.005206
1.03580 6.01949 15.33637 -0.010275 0.038722 -0.034030
8.07989 4.89288 17.95564 0.001386 -0.050396 -0.001175
5.36679 5.43729 18.87105 0.222879 -0.125214 0.615249
3.62343 6.66814 16.48159 0.066028 -0.191740 -0.198252
-----------------------------------------------------------------------------------
total drift: -0.026333 -0.031415 0.015306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5584965344 eV
energy without entropy= -846.7065135151 energy(sigma->0) = -846.60783553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.470 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.507 2.131
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 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.889 0.430 1.917
29 0.622 0.948 0.466 2.036
30 0.625 0.973 0.493 2.091
31 0.619 0.943 0.463 2.025
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.992 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.001 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.987 0.006 4.233
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 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
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 2.988 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 2.999 0.007 4.247
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 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.975 0.007 4.225
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 2.965 0.004 4.197
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 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.962 0.006 4.209
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.010 4.231
95 1.228 2.997 0.004 4.229
96 1.247 2.978 0.011 4.236
97 1.243 2.957 0.011 4.211
98 1.247 2.955 0.011 4.212
99 1.245 2.956 0.010 4.211
100 1.246 2.946 0.011 4.202
101 1.246 2.963 0.012 4.221
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.158 0.006 0.000 0.165
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.14 239.29 16.10 363.54
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1095.224
User time (sec): 880.776
System time (sec): 214.448
Elapsed time (sec): 1095.883
Maximum memory used (kb): 950372.
Average memory used (kb): N/A
Minor page faults: 339190
Major page faults: 0
Voluntary context switches: 26200