iterations/neb0_image09_iter78_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 2025.07.02 02:53:20
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 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.599 0.613- 39 1.62 94 1.63 51 1.63 99 1.63
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 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 0.811 0.124 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 1.58 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 0.815 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.220 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.627 0.483 0.722- 95 1.63 100 1.65 92 1.65 101 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.189 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 0.352 0.443 0.595- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 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 0.233 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 0.370 0.688 0.559- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 0.870 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.933 0.547 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 0.780 0.201 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 0.431 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 1.58 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 0.822 0.720 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 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 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.673 0.574 0.666- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.673- 117 0.96 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.543 0.279 0.588- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.367 0.672- 113 0.98 29 1.62
99 0.156 0.650 0.621- 114 0.98 10 1.63
100 0.760 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.568 0.766- 116 0.97 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 0.234 0.564- 96 0.98
111 0.080 0.018 0.618- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.146 0.270 0.673- 98 0.98
114 0.105 0.619 0.654- 99 0.98
115 0.831 0.504 0.767- 100 0.97
116 0.553 0.558 0.806- 101 0.97
117 0.371 0.679 0.703- 94 0.96
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
0.303431870 0.089928550 0.609428520
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340662080 0.350977920 0.537230700
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.314933380 0.598742780 0.613300230
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338574130 0.842303060 0.538529890
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811139930 0.123596440 0.617292460
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831614670 0.354293960 0.536221490
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814727740 0.659224420 0.653774860
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834023940 0.857064960 0.545413540
0.964186310 0.390147670 0.650587560
0.542775880 0.219563610 0.653690920
0.626934070 0.483330750 0.722457960
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306025970 0.189020120 0.552786190
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.352263170 0.442596770 0.595298030
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191361690 0.406039210 0.514566770
0.260968990 0.073721060 0.356579720
0.150034870 0.075091630 0.636821530
0.007642540 0.148162020 0.336411780
0.895525620 0.233074180 0.658043910
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.370126790 0.688017900 0.558927670
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372093260 0.943961600 0.591971630
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.179989960 0.870438050 0.520019600
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933009550 0.546706960 0.677325930
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780127060 0.201497900 0.556371130
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914147030 0.431205640 0.586320010
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699641580 0.437633860 0.514737960
0.752439570 0.100971920 0.360115750
0.666493240 0.100076160 0.652440120
0.501895550 0.189427200 0.338209490
0.393023570 0.149777010 0.663408510
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822004010 0.719993610 0.587332560
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.882972750 0.979469840 0.594087690
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686937520 0.909077540 0.519499150
0.769855280 0.625497020 0.360065400
0.672689210 0.574256210 0.666005170
0.513820880 0.684917630 0.334504850
0.399631630 0.619424900 0.672647410
0.562498450 0.337462800 0.700979020
0.542619180 0.278629750 0.587671770
0.834562160 0.784794230 0.699814850
0.121101910 0.366892900 0.671643270
0.156359380 0.650319850 0.620941470
0.760122470 0.435408280 0.761268940
0.523832150 0.568363540 0.766074140
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
0.612582190 0.234079890 0.563715710
0.080386890 0.018114620 0.618303230
0.772204190 0.862290220 0.696650720
0.146476920 0.269590200 0.672762800
0.104542530 0.619162890 0.654284590
0.831471980 0.503734780 0.766862470
0.552659380 0.557879660 0.805646630
0.370813210 0.679128670 0.702854570
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
0.30343187 0.08992855 0.60942852
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34066208 0.35097792 0.53723070
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31493338 0.59874278 0.61330023
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33857413 0.84230306 0.53852989
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81113993 0.12359644 0.61729246
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83161467 0.35429396 0.53622149
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81472774 0.65922442 0.65377486
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83402394 0.85706496 0.54541354
0.96418631 0.39014767 0.65058756
0.54277588 0.21956361 0.65369092
0.62693407 0.48333075 0.72245796
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30602597 0.18902012 0.55278619
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35226317 0.44259677 0.59529803
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19136169 0.40603921 0.51456677
0.26096899 0.07372106 0.35657972
0.15003487 0.07509163 0.63682153
0.00764254 0.14816202 0.33641178
0.89552562 0.23307418 0.65804391
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37012679 0.68801790 0.55892767
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37209326 0.94396160 0.59197163
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.17998996 0.87043805 0.52001960
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93300955 0.54670696 0.67732593
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78012706 0.20149790 0.55637113
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91414703 0.43120564 0.58632001
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964158 0.43763386 0.51473796
0.75243957 0.10097192 0.36011575
0.66649324 0.10007616 0.65244012
0.50189555 0.18942720 0.33820949
0.39302357 0.14977701 0.66340851
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82200401 0.71999361 0.58733256
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88297275 0.97946984 0.59408769
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68693752 0.90907754 0.51949915
0.76985528 0.62549702 0.36006540
0.67268921 0.57425621 0.66600517
0.51382088 0.68491763 0.33450485
0.39963163 0.61942490 0.67264741
0.56249845 0.33746280 0.70097902
0.54261918 0.27862975 0.58767177
0.83456216 0.78479423 0.69981485
0.12110191 0.36689290 0.67164327
0.15635938 0.65031985 0.62094147
0.76012247 0.43540828 0.76126894
0.52383215 0.56836354 0.76607414
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
0.61258219 0.23407989 0.56371571
0.08038689 0.01811462 0.61830323
0.77220419 0.86229022 0.69665072
0.14647692 0.26959020 0.67276280
0.10454253 0.61916289 0.65428459
0.83147198 0.50373478 0.76686247
0.55265938 0.55787966 0.80564663
0.37081321 0.67912867 0.70285457
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95673724 0.87629257 14.27749635
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31952032 3.42004117 12.58606893
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.06881163 5.83434125 14.36820153
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.29917467 8.20767055 12.61650593
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90400704 1.20436326 14.46173022
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10351946 3.45235372 12.56242548
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93896781 6.42369370 15.31642821
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12699616 8.35151523 12.77777388
9.39533994 3.80172374 15.24175717
5.28898186 2.13949808 15.31446169
6.10904620 4.70972949 16.92551390
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98201498 1.84187254 12.95049797
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43256505 4.31280456 13.94645175
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86468954 3.95657599 12.05510563
2.54296535 0.71836160 8.35383557
1.46198778 0.73171687 14.91925102
0.07447136 1.44373813 7.88134753
8.72628821 2.27114939 15.41644215
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.60663388 6.70426658 13.09437860
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62579580 9.19826390 13.86852192
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75387977 8.48182690 12.18285278
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09154362 5.32728756 15.86817514
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60180771 1.96346002 13.03448479
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90774119 4.20180574 13.73611757
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81753144 4.26444437 12.05911621
7.33201195 0.98390270 8.43667655
6.49452341 0.97517413 15.28515835
4.89063085 1.84583925 7.92346370
3.82974743 1.45947511 15.54212228
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.00987011 7.01584813 13.75983927
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60396903 9.54426755 13.91809629
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69373901 8.85834245 12.17065985
7.50171620 6.09504312 8.43549697
6.55489892 5.59573627 15.60295600
5.00683508 6.67405656 7.83667258
3.89413848 6.03587444 15.75856827
5.48116490 3.28834551 16.42231217
5.28745493 2.71505745 13.76778617
8.13224075 7.64728611 16.39503837
1.18005576 3.57512182 15.73504360
1.52361583 6.33692472 14.54721806
7.40687659 4.24275761 17.83476512
5.10438810 5.53831621 17.94733981
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
5.96919689 2.28094935 13.20655126
0.78331558 0.17651465 14.48541022
7.52460473 8.40243184 16.32091014
1.42731798 2.62697318 15.76127159
1.01869587 6.03332133 15.32837000
8.10212904 4.90855289 17.96580855
5.38528985 5.43615793 18.87443144
3.61332258 6.61764708 16.46625195
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1346
Maximum index for augmentation-charges 1352 (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 : 2901
total energy-change (2. order) : 0.4223997E+04 (-0.2387683E+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 = 46140.86045926
-Hartree energ DENC = -76246.15404554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92873389
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00893639
eigenvalues EBANDS = -1943.70747799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.99652241 eV
energy without entropy = 4223.98758602 energy(sigma->0) = 4223.99354362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4654370E+04 (-0.4555881E+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 = 46140.86045926
-Hartree energ DENC = -76246.15404554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92873389
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02021421
eigenvalues EBANDS = -6598.08890800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.37362977 eV
energy without entropy = -430.39384398 energy(sigma->0) = -430.38036784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126545E+03 (-0.5104928E+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 = 46140.86045926
-Hartree energ DENC = -76246.15404554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92873389
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19015806
eigenvalues EBANDS = -7110.91330984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02808777 eV
energy without entropy = -943.21824582 energy(sigma->0) = -943.09147379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222406E+02 (-0.1217908E+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 = 46140.86045926
-Hartree energ DENC = -76246.15404554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92873389
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19397069
eigenvalues EBANDS = -7123.14117788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25214318 eV
energy without entropy = -955.44611386 energy(sigma->0) = -955.31680007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4028673E+00 (-0.4023445E+00)
number of electron 560.0000396 magnetization
augmentation part 51.8818175 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -76246.15404554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92873389
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19379599
eigenvalues EBANDS = -7123.54387052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65501052 eV
energy without entropy = -955.84880650 energy(sigma->0) = -955.71960918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080233E+03 (-0.4716928E+02)
number of electron 560.0000334 magnetization
augmentation part 42.2404721 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -77569.29372059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79188765
PAW double counting = 45907.43600966 -45510.80455936
entropy T*S EENTRO = 0.06460654
eigenvalues EBANDS = -5752.40357310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63171894 eV
energy without entropy = -847.69632548 energy(sigma->0) = -847.65325445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5457585E+00 (-0.1466258E+01)
number of electron 560.0000332 magnetization
augmentation part 41.5581828 magnetization
Broyden mixing:
rms(total) = 0.14743E+01 rms(broyden)= 0.14741E+01
rms(prec ) = 0.15046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
1.2826 1.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -77788.71721303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93856845
PAW double counting = 65538.87445440 -65141.92241840
entropy T*S EENTRO = 0.10711696
eigenvalues EBANDS = -5543.94409910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08596046 eV
energy without entropy = -847.19307742 energy(sigma->0) = -847.12166611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3481184E+00 (-0.1637324E+00)
number of electron 560.0000334 magnetization
augmentation part 41.7750500 magnetization
Broyden mixing:
rms(total) = 0.60793E+00 rms(broyden)= 0.60785E+00
rms(prec ) = 0.62652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
1.0706 1.0706 2.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -77903.61251379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96232517
PAW double counting = 75799.63743827 -75402.71639874
entropy T*S EENTRO = 0.05230520
eigenvalues EBANDS = -5432.63862839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73784203 eV
energy without entropy = -846.79014723 energy(sigma->0) = -846.75527710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9407880E-01 (-0.6781721E-01)
number of electron 560.0000335 magnetization
augmentation part 41.7037240 magnetization
Broyden mixing:
rms(total) = 0.13744E+00 rms(broyden)= 0.13725E+00
rms(prec ) = 0.15191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
2.4621 1.1347 1.1347 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78024.24379518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.25803440
PAW double counting = 83049.56801522 -82653.21096825
entropy T*S EENTRO = 0.07632963
eigenvalues EBANDS = -5316.66900932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64376323 eV
energy without entropy = -846.72009287 energy(sigma->0) = -846.66920644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.1225618E-01 (-0.1682986E-01)
number of electron 560.0000335 magnetization
augmentation part 41.6704843 magnetization
Broyden mixing:
rms(total) = 0.14335E+00 rms(broyden)= 0.14278E+00
rms(prec ) = 0.16636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.4794 1.2841 1.0472 0.8954 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78052.03107056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14811415
PAW double counting = 83200.64025191 -82804.28591211
entropy T*S EENTRO = 0.11254276
eigenvalues EBANDS = -5289.79306345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63150706 eV
energy without entropy = -846.74404981 energy(sigma->0) = -846.66902131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.2868957E-01 (-0.9726719E-02)
number of electron 560.0000333 magnetization
augmentation part 41.6654440 magnetization
Broyden mixing:
rms(total) = 0.10201E+00 rms(broyden)= 0.10131E+00
rms(prec ) = 0.11327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
2.5302 1.2595 1.0807 0.9232 0.9232 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78060.59556750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27916942
PAW double counting = 83094.89181977 -82698.50521878
entropy T*S EENTRO = 0.13316524
eigenvalues EBANDS = -5281.38381589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60281749 eV
energy without entropy = -846.73598273 energy(sigma->0) = -846.64720590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.3738338E-02 (-0.8899977E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6720705 magnetization
Broyden mixing:
rms(total) = 0.67478E-01 rms(broyden)= 0.67183E-01
rms(prec ) = 0.86422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
2.5472 1.8279 1.0173 1.0173 1.0050 0.5045 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78071.89324561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41013994
PAW double counting = 83031.73580926 -82635.30525937
entropy T*S EENTRO = 0.13492339
eigenvalues EBANDS = -5270.25907702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59907915 eV
energy without entropy = -846.73400255 energy(sigma->0) = -846.64405362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.4521836E-03 (-0.1401776E-01)
number of electron 560.0000333 magnetization
augmentation part 41.6730794 magnetization
Broyden mixing:
rms(total) = 0.10819E+00 rms(broyden)= 0.10748E+00
rms(prec ) = 0.13446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.5673 1.4838 1.0936 1.0936 1.0683 0.4689 0.3747 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78084.88967476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56038528
PAW double counting = 82732.25121464 -82335.75701138
entropy T*S EENTRO = 0.14133008
eigenvalues EBANDS = -5257.48340545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59953134 eV
energy without entropy = -846.74086141 energy(sigma->0) = -846.64664136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.1550520E-01 (-0.8849418E-02)
number of electron 560.0000333 magnetization
augmentation part 41.6705898 magnetization
Broyden mixing:
rms(total) = 0.31395E-01 rms(broyden)= 0.30291E-01
rms(prec ) = 0.43793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
2.4821 2.3183 1.0335 1.0335 1.0288 1.0288 0.4027 0.4027 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78088.37798153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58415831
PAW double counting = 82796.35600618 -82399.86801818
entropy T*S EENTRO = 0.14166272
eigenvalues EBANDS = -5253.99748389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58402613 eV
energy without entropy = -846.72568885 energy(sigma->0) = -846.63124704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.8020101E-03 (-0.2543581E-02)
number of electron 560.0000333 magnetization
augmentation part 41.6688581 magnetization
Broyden mixing:
rms(total) = 0.47433E-01 rms(broyden)= 0.47203E-01
rms(prec ) = 0.64178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.5331 2.5331 1.0099 1.0099 1.0490 1.0490 0.6162 0.6162 0.3682 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78104.98270631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70592752
PAW double counting = 82536.29101748 -82139.75044884
entropy T*S EENTRO = 0.14660849
eigenvalues EBANDS = -5237.57285673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58482814 eV
energy without entropy = -846.73143663 energy(sigma->0) = -846.63369764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.2221052E-02 (-0.9460527E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6657676 magnetization
Broyden mixing:
rms(total) = 0.33976E-01 rms(broyden)= 0.33902E-01
rms(prec ) = 0.44686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.5790 2.5790 1.1628 1.1628 1.0682 1.0682 0.8096 0.4931 0.4931 0.3786
0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78114.88146977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76065332
PAW double counting = 82471.14744198 -82074.58566797
entropy T*S EENTRO = 0.14674758
eigenvalues EBANDS = -5227.74794248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58260709 eV
energy without entropy = -846.72935467 energy(sigma->0) = -846.63152295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4682383E-04 (-0.4190436E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6680007 magnetization
Broyden mixing:
rms(total) = 0.19420E-01 rms(broyden)= 0.19291E-01
rms(prec ) = 0.24981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.6733 2.4798 1.2547 1.2547 1.0863 1.0863 0.8631 0.5550 0.5550 0.4818
0.3709 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78121.97383680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77507830
PAW double counting = 82466.38659947 -82069.81226226
entropy T*S EENTRO = 0.14687865
eigenvalues EBANDS = -5220.68264787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58256027 eV
energy without entropy = -846.72943891 energy(sigma->0) = -846.63151982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1419347E-02 (-0.1946657E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6685570 magnetization
Broyden mixing:
rms(total) = 0.10957E-01 rms(broyden)= 0.10844E-01
rms(prec ) = 0.15676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.9578 2.5394 1.3323 1.3323 1.1432 1.1432 0.7702 0.7702 0.7804 0.5480
0.4385 0.3735 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78128.02530322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78906222
PAW double counting = 82483.28510128 -82086.70654006
entropy T*S EENTRO = 0.14812966
eigenvalues EBANDS = -5214.65205975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58397961 eV
energy without entropy = -846.73210928 energy(sigma->0) = -846.63335617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2846599E-02 (-0.1847345E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6682202 magnetization
Broyden mixing:
rms(total) = 0.76936E-02 rms(broyden)= 0.76517E-02
rms(prec ) = 0.11422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
3.5669 2.5721 1.5939 1.3510 1.3510 1.0599 0.9327 0.9327 0.6468 0.6468
0.4650 0.4650 0.3708 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78136.58550784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82200752
PAW double counting = 82477.46472921 -82080.87980311
entropy T*S EENTRO = 0.14978273
eigenvalues EBANDS = -5206.13566498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58682621 eV
energy without entropy = -846.73660895 energy(sigma->0) = -846.63675379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3359632E-02 (-0.1184700E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6673666 magnetization
Broyden mixing:
rms(total) = 0.72707E-02 rms(broyden)= 0.72601E-02
rms(prec ) = 0.92781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
3.8991 2.6052 2.1325 1.1190 1.1190 1.0934 1.0934 1.0586 0.7239 0.7239
0.5251 0.5251 0.3733 0.4240 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78143.74012769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84226010
PAW double counting = 82493.44238394 -82096.85696610
entropy T*S EENTRO = 0.15009292
eigenvalues EBANDS = -5199.00545928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59018585 eV
energy without entropy = -846.74027877 energy(sigma->0) = -846.64021682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1783870E-02 (-0.5648851E-04)
number of electron 560.0000333 magnetization
augmentation part 41.6675153 magnetization
Broyden mixing:
rms(total) = 0.51675E-02 rms(broyden)= 0.51214E-02
rms(prec ) = 0.66101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
4.1676 2.5963 2.2628 1.2543 1.2543 1.0890 1.0890 1.0426 0.7406 0.7406
0.7313 0.5554 0.5554 0.3726 0.4352 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78146.68784728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84386935
PAW double counting = 82513.46910705 -82116.88642351
entropy T*S EENTRO = 0.14971576
eigenvalues EBANDS = -5196.05802134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59196972 eV
energy without entropy = -846.74168548 energy(sigma->0) = -846.64187497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1418841E-02 (-0.2620437E-04)
number of electron 560.0000333 magnetization
augmentation part 41.6671454 magnetization
Broyden mixing:
rms(total) = 0.48550E-02 rms(broyden)= 0.48479E-02
rms(prec ) = 0.61084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
5.4773 2.6648 2.3380 1.4435 1.4435 0.9641 0.9641 1.0690 0.9436 0.9436
0.7167 0.7167 0.5454 0.5454 0.3725 0.4353 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78148.91120052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84979040
PAW double counting = 82522.69234876 -82126.11301873
entropy T*S EENTRO = 0.14993728
eigenvalues EBANDS = -5193.83887601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59338856 eV
energy without entropy = -846.74332584 energy(sigma->0) = -846.64336765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.1125160E-02 (-0.1202955E-04)
number of electron 560.0000333 magnetization
augmentation part 41.6670096 magnetization
Broyden mixing:
rms(total) = 0.21910E-02 rms(broyden)= 0.21686E-02
rms(prec ) = 0.26222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
6.3796 2.7143 2.5348 1.7631 1.2044 1.2044 1.0026 1.0026 0.9556 0.8760
0.8760 0.7547 0.7547 0.5531 0.5531 0.3725 0.4351 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78150.91299181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85169354
PAW double counting = 82525.72664357 -82129.14839894
entropy T*S EENTRO = 0.15000750
eigenvalues EBANDS = -5191.83909783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59451372 eV
energy without entropy = -846.74452122 energy(sigma->0) = -846.64451622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.4991613E-03 (-0.7665365E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6669463 magnetization
Broyden mixing:
rms(total) = 0.10637E-02 rms(broyden)= 0.10554E-02
rms(prec ) = 0.12974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
6.8953 2.8420 2.4938 2.0533 1.3220 1.3220 1.0501 1.0501 0.9513 0.9513
0.7243 0.7243 0.8156 0.8156 0.5530 0.5530 0.2161 0.3726 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78151.41747107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85043977
PAW double counting = 82528.61951029 -82132.04214433
entropy T*S EENTRO = 0.14972780
eigenvalues EBANDS = -5191.33270559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59501288 eV
energy without entropy = -846.74474067 energy(sigma->0) = -846.64492214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.2771087E-03 (-0.3216092E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6670234 magnetization
Broyden mixing:
rms(total) = 0.11297E-02 rms(broyden)= 0.11269E-02
rms(prec ) = 0.12596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
7.0411 3.0544 2.5201 1.8123 1.8123 1.1026 1.1026 1.0905 1.0905 0.9923
0.9923 0.7345 0.7345 0.7385 0.7385 0.5486 0.5486 0.2161 0.3726 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78151.64200863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84919312
PAW double counting = 82527.38812634 -82130.81037464
entropy T*S EENTRO = 0.14964941
eigenvalues EBANDS = -5191.10750585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59528999 eV
energy without entropy = -846.74493940 energy(sigma->0) = -846.64517312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1018488E-03 (-0.1151008E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6669801 magnetization
Broyden mixing:
rms(total) = 0.99371E-03 rms(broyden)= 0.99121E-03
rms(prec ) = 0.12913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
7.1725 3.1129 2.5270 1.8754 1.8754 1.2495 1.2495 1.1150 1.1150 0.7550
0.7550 0.9115 0.9115 0.8477 0.8477 0.7521 0.5513 0.5513 0.2161 0.3726
0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78151.72762860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84952948
PAW double counting = 82527.89419739 -82131.31669314
entropy T*S EENTRO = 0.14963614
eigenvalues EBANDS = -5191.02206337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59539184 eV
energy without entropy = -846.74502798 energy(sigma->0) = -846.64527055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4110441E-04 (-0.7188222E-06)
number of electron 560.0000333 magnetization
augmentation part 41.6670016 magnetization
Broyden mixing:
rms(total) = 0.39012E-03 rms(broyden)= 0.38613E-03
rms(prec ) = 0.51184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
7.8461 3.6285 2.5425 2.5425 1.8771 1.1983 1.1983 1.1996 1.1996 0.9911
0.9911 0.9177 0.9177 0.7518 0.7518 0.8175 0.8175 0.2161 0.5508 0.5508
0.3726 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78151.77786906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84992287
PAW double counting = 82527.52702080 -82130.94943918
entropy T*S EENTRO = 0.14966076
eigenvalues EBANDS = -5190.97235938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59543294 eV
energy without entropy = -846.74509370 energy(sigma->0) = -846.64531986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5273400E-04 (-0.4444102E-06)
number of electron 560.0000333 magnetization
augmentation part 41.6669599 magnetization
Broyden mixing:
rms(total) = 0.27567E-03 rms(broyden)= 0.27207E-03
rms(prec ) = 0.32241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.9604 3.8791 2.6645 2.5022 1.5763 1.5763 1.2352 1.2352 1.1004 1.1004
0.9563 0.9563 0.7537 0.7537 0.8680 0.8680 0.7601 0.7601 0.2161 0.5507
0.5507 0.3726 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78151.80543888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85015362
PAW double counting = 82526.19542113 -82129.61768355
entropy T*S EENTRO = 0.14960314
eigenvalues EBANDS = -5190.94517139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59548567 eV
energy without entropy = -846.74508881 energy(sigma->0) = -846.64535339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5668931E-05 (-0.2150164E-06)
number of electron 560.0000333 magnetization
augmentation part 41.6669599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.86045926
-Hartree energ DENC = -78151.80169105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85007061
PAW double counting = 82526.25176448 -82129.67394791
entropy T*S EENTRO = 0.14956837
eigenvalues EBANDS = -5190.94888610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59549134 eV
energy without entropy = -846.74505972 energy(sigma->0) = -846.64534747
--------------------------------------------------------------------------------------------------------
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 -90.0903 2 -90.1095 3 -90.1534 4 -89.9212 5 -89.9664
6 -90.1056 7 -90.2669 8 -90.0500 9 -90.0653 10 -89.6110
11 -89.9209 12 -90.2167 13 -90.1035 14 -90.0116 15 -90.2157
16 -90.0709 17 -90.9583 18 -89.9251 19 -90.1851 20 -90.0745
21 -90.2500 22 -90.0109 23 -89.9986 24 -90.5355 25 -89.9260
26 -90.3301 27 -90.0864 28 -91.0825 29 -90.6523 30 -90.4022
31 -90.1248 32 -75.4754 33 -76.0730 34 -75.9852 35 -76.0181
36 -76.4699 37 -75.9473 38 -75.9802 39 -75.6569 40 -75.9873
41 -76.1305 42 -76.0084 43 -75.7390 44 -75.9702 45 -76.2376
46 -75.9459 47 -76.4817 48 -75.4585 49 -75.9383 50 -75.9404
51 -75.8469 52 -76.4566 53 -76.0722 54 -75.9969 55 -76.1149
56 -75.9948 57 -76.0828 58 -76.0046 59 -76.1589 60 -75.9414
61 -75.9123 62 -76.3413 63 -75.4643 64 -76.2525 65 -75.9473
66 -76.7043 67 -76.5030 68 -76.2001 69 -75.9484 70 -76.3805
71 -76.0073 72 -76.1971 73 -76.0008 74 -76.3398 75 -76.0113
76 -76.4992 77 -76.0609 78 -76.1944 79 -75.4628 80 -75.8752
81 -75.9296 82 -76.3800 83 -76.5078 84 -75.9868 85 -75.9786
86 -76.7154 87 -76.0177 88 -76.3226 89 -76.0138 90 -76.2467
91 -75.9479 92 -76.0229 93 -75.9601 94 -75.7039 95 -76.2745
96 -76.2067 97 -76.1418 98 -76.1463 99 -75.7409 100 -75.8413
101 -75.9071 102 -38.9554 103 -40.7007 104 -38.9687 105 -40.6796
106 -38.9376 107 -40.7283 108 -38.9561 109 -40.7343 110 -40.1968
111 -40.2098 112 -40.4078 113 -40.0092 114 -39.7669 115 -40.1608
116 -40.2091 117 -40.1184
E-fermi : -2.3059 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1948 2.00000
2 -21.6814 2.00000
3 -21.6181 2.00000
4 -21.5247 2.00000
5 -21.4992 2.00000
6 -21.3764 2.00000
7 -21.3743 2.00000
8 -21.3467 2.00000
9 -21.3162 2.00000
10 -21.2810 2.00000
11 -21.2683 2.00000
12 -21.2508 2.00000
13 -21.1727 2.00000
14 -21.1095 2.00000
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24 -20.6891 2.00000
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28 -20.4007 2.00000
29 -20.3403 2.00000
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35 -20.1439 2.00000
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37 -20.1024 2.00000
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58 -19.6530 2.00000
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60 -19.6364 2.00000
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100 -8.5679 2.00000
101 -8.5360 2.00000
102 -8.4977 2.00000
103 -8.4098 2.00000
104 -8.3524 2.00000
105 -8.2964 2.00000
106 -8.2280 2.00000
107 -8.1364 2.00000
108 -8.1200 2.00000
109 -8.0329 2.00000
110 -8.0189 2.00000
111 -8.0114 2.00000
112 -7.9877 2.00000
113 -7.9005 2.00000
114 -7.8799 2.00000
115 -7.8726 2.00000
116 -7.8334 2.00000
117 -7.8157 2.00000
118 -7.7996 2.00000
119 -7.7439 2.00000
120 -7.7173 2.00000
121 -7.6934 2.00000
122 -7.6463 2.00000
123 -7.6453 2.00000
124 -7.6035 2.00000
125 -7.5543 2.00000
126 -7.5302 2.00000
127 -7.5096 2.00000
128 -7.4755 2.00000
129 -7.4614 2.00000
130 -7.4214 2.00000
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132 -7.3960 2.00000
133 -7.3421 2.00000
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135 -7.3294 2.00000
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138 -7.1723 2.00000
139 -6.9633 2.00000
140 -6.8687 2.00000
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145 -5.7394 2.00000
146 -5.6622 2.00000
147 -5.6609 2.00000
148 -5.5860 2.00000
149 -5.4969 2.00000
150 -5.4634 2.00000
151 -5.4199 2.00000
152 -5.4033 2.00000
153 -5.3812 2.00000
154 -5.3465 2.00000
155 -5.3308 2.00000
156 -5.2839 2.00000
157 -5.2702 2.00000
158 -5.2678 2.00000
159 -5.2409 2.00000
160 -5.2140 2.00000
161 -5.1909 2.00000
162 -5.1538 2.00000
163 -5.1355 2.00000
164 -5.1224 2.00000
165 -5.1047 2.00000
166 -5.0836 2.00000
167 -5.0273 2.00000
168 -4.9913 2.00000
169 -4.9568 2.00000
170 -4.9286 2.00000
171 -4.9039 2.00000
172 -4.8846 2.00000
173 -4.8675 2.00000
174 -4.8288 2.00000
175 -4.8217 2.00000
176 -4.8060 2.00000
177 -4.7797 2.00000
178 -4.7542 2.00000
179 -4.7071 2.00000
180 -4.6995 2.00000
181 -4.6662 2.00000
182 -4.6421 2.00000
183 -4.6341 2.00000
184 -4.6164 2.00000
185 -4.5795 2.00000
186 -4.5603 2.00000
187 -4.5410 2.00000
188 -4.5344 2.00000
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190 -4.5118 2.00000
191 -4.4915 2.00000
192 -4.4430 2.00000
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194 -4.4119 2.00000
195 -4.4010 2.00000
196 -4.3920 2.00000
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198 -4.3345 2.00000
199 -4.3241 2.00000
200 -4.2723 2.00000
201 -4.2461 2.00000
202 -4.2063 2.00000
203 -4.1789 2.00000
204 -4.1558 2.00000
205 -4.1418 2.00000
206 -4.1255 2.00000
207 -4.1100 2.00000
208 -4.0766 2.00000
209 -4.0611 2.00000
210 -4.0426 2.00000
211 -4.0345 2.00000
212 -4.0175 2.00000
213 -3.9753 2.00000
214 -3.9023 2.00000
215 -3.8826 2.00000
216 -3.8635 2.00000
217 -3.8355 2.00000
218 -3.8057 2.00000
219 -3.7803 2.00000
220 -3.7684 2.00000
221 -3.7577 2.00000
222 -3.7290 2.00000
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224 -3.6836 2.00000
225 -3.6563 2.00000
226 -3.6251 2.00000
227 -3.6123 2.00000
228 -3.5929 2.00000
229 -3.5908 2.00000
230 -3.5690 2.00000
231 -3.5576 2.00000
232 -3.5493 2.00000
233 -3.5375 2.00000
234 -3.4828 2.00000
235 -3.4739 2.00000
236 -3.4206 2.00000
237 -3.4107 2.00000
238 -3.4001 2.00000
239 -3.3735 2.00000
240 -3.3640 2.00000
241 -3.3567 2.00000
242 -3.3146 2.00000
243 -3.2945 2.00000
244 -3.2727 2.00000
245 -3.2469 2.00000
246 -3.2141 2.00000
247 -3.1910 2.00000
248 -3.1648 2.00000
249 -3.1531 2.00000
250 -3.1469 2.00000
251 -3.1213 2.00000
252 -3.1003 2.00000
253 -3.0785 2.00000
254 -3.0447 2.00000
255 -3.0158 2.00001
256 -3.0012 2.00001
257 -2.9941 2.00001
258 -2.9616 2.00004
259 -2.9582 2.00004
260 -2.9418 2.00007
261 -2.9303 2.00009
262 -2.9007 2.00022
263 -2.8807 2.00037
264 -2.8552 2.00072
265 -2.8489 2.00084
266 -2.8069 2.00226
267 -2.7518 2.00711
268 -2.7316 2.01034
269 -2.6938 2.01934
270 -2.6638 2.02970
271 -2.6567 2.03251
272 -2.6077 2.05452
273 -2.5549 2.07079
274 -2.5470 2.07080
275 -2.5039 2.04815
276 -2.4878 2.02604
277 -2.4570 1.95543
278 -2.4316 1.86483
279 -2.4061 1.74136
280 -2.3961 1.68371
281 2.6939 -0.00000
282 3.1094 0.00000
283 3.6542 0.00000
284 4.0496 0.00000
285 4.3653 0.00000
286 4.3841 0.00000
287 4.4652 0.00000
288 4.5795 0.00000
289 4.6604 0.00000
290 4.8612 0.00000
291 4.9931 0.00000
292 5.0775 0.00000
293 5.1051 0.00000
294 5.2597 0.00000
295 5.2964 0.00000
296 5.3509 0.00000
297 5.3963 0.00000
298 5.4547 0.00000
299 5.5100 0.00000
300 5.5564 0.00000
301 5.5777 0.00000
302 5.7384 0.00000
303 5.7861 0.00000
304 5.8253 0.00000
305 5.8829 0.00000
306 5.9590 0.00000
307 6.0288 0.00000
308 6.1283 0.00000
309 6.1464 0.00000
310 6.2370 0.00000
311 6.2426 0.00000
312 6.2786 0.00000
313 6.3309 0.00000
314 6.3782 0.00000
315 6.4263 0.00000
316 6.4400 0.00000
317 6.4767 0.00000
318 6.5008 0.00000
319 6.5524 0.00000
320 6.5697 0.00000
321 6.6180 0.00000
322 6.6301 0.00000
323 6.6399 0.00000
324 6.7095 0.00000
325 6.7316 0.00000
326 6.7859 0.00000
327 6.7954 0.00000
328 6.8195 0.00000
329 6.8573 0.00000
330 6.8953 0.00000
331 6.9256 0.00000
332 6.9449 0.00000
333 6.9563 0.00000
334 7.0076 0.00000
335 7.0223 0.00000
336 7.0732 0.00000
337 7.1049 0.00000
338 7.1208 0.00000
339 7.1297 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1757 2.00000
2 -21.7161 2.00000
3 -21.5864 2.00000
4 -21.5282 2.00000
5 -21.4605 2.00000
6 -21.4487 2.00000
7 -21.4059 2.00000
8 -21.3380 2.00000
9 -21.2798 2.00000
10 -21.2579 2.00000
11 -21.2325 2.00000
12 -21.1896 2.00000
13 -21.1523 2.00000
14 -21.1378 2.00000
15 -21.1214 2.00000
16 -21.0812 2.00000
17 -21.0265 2.00000
18 -20.9725 2.00000
19 -20.7876 2.00000
20 -20.7716 2.00000
21 -20.7382 2.00000
22 -20.7153 2.00000
23 -20.6589 2.00000
24 -20.6211 2.00000
25 -20.4975 2.00000
26 -20.4778 2.00000
27 -20.4474 2.00000
28 -20.4256 2.00000
29 -20.4097 2.00000
30 -20.3683 2.00000
31 -20.2694 2.00000
32 -20.2331 2.00000
33 -20.1751 2.00000
34 -20.1575 2.00000
35 -20.1520 2.00000
36 -20.1428 2.00000
37 -20.1218 2.00000
38 -20.0611 2.00000
39 -20.0407 2.00000
40 -20.0191 2.00000
41 -19.9797 2.00000
42 -19.9411 2.00000
43 -19.9081 2.00000
44 -19.8879 2.00000
45 -19.8716 2.00000
46 -19.8592 2.00000
47 -19.8347 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 57537.92244 57669.49980-69066.75082 33.51119 286.95064 -223.08430
Hartree 67667.80646 67402.41538-56918.36174 38.36318 278.93144 -106.61844
E(xc) -2611.29159 -2609.23362 -2610.97708 0.90127 -0.07467 -0.51334
Local ************************118093.19383 -46.85464 -566.98993 289.19072
n-local -801.97719 -794.34955 -778.37583 -8.67015 -1.23209 -2.06835
augment 337.12819 330.76652 328.80582 -0.50441 0.23583 2.72120
Kinetic 10562.83829 10460.66846 10427.50938 -10.37195 2.50645 41.13971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3219717 -24.7455006 -41.3592530 6.3744999 0.3276670 0.7671950
in kB -11.0355219 -17.8227398 -29.7886561 4.5911802 0.2359994 0.5525658
external PRESSURE = -19.5489726 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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-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.325E-03 -.774E-03 0.268E-02
-.775E+02 -.454E+02 0.116E+03 0.956E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.179E-03 -.146E-03 -.452E-02
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.502E-03 -.699E-04 -.303E-02
-.621E+02 -.105E+03 -.482E+03 0.702E+02 0.130E+03 0.476E+03 -.811E+01 -.243E+02 0.533E+01 -.158E-02 -.645E-03 -.805E-03
-.729E-01 0.700E+02 0.696E+03 0.492E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.451E-03 -.564E-04 -.304E-03
0.895E+01 0.618E+02 -.125E+03 -.131E+02 -.775E+02 0.111E+03 0.530E+01 0.154E+02 0.123E+02 -.211E-02 -.739E-03 -.345E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.455E-03 -.326E-03 0.847E-05
-.212E+01 -.147E+03 -.322E+03 -.504E+01 0.168E+03 0.336E+03 0.716E+01 -.211E+02 -.140E+02 0.362E-03 0.105E-03 -.337E-02
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.921E-03 -.243E-03 -.378E-02
0.227E+02 0.223E+03 -.891E+03 -.290E+02 -.247E+03 0.906E+03 0.638E+01 0.240E+02 -.147E+02 0.765E-03 0.258E-04 0.903E-03
-.147E+02 -.618E+02 0.290E+03 0.181E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.311E-03 -.433E-04 -.405E-02
0.815E+02 0.119E+03 -.991E+03 -.944E+02 -.122E+03 0.102E+04 0.128E+02 0.255E+01 -.287E+02 0.716E-03 -.109E-03 0.262E-02
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.450E-05 -.243E-03 0.402E-02
0.443E+02 -.574E+02 -.112E+03 -.555E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.521E-03 0.457E-03 -.469E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.369E-03 0.329E-03 -.194E-02
0.124E+02 0.349E+01 -.492E+03 -.137E+02 -.181E+02 0.481E+03 0.126E+01 0.146E+02 0.107E+02 -.763E-03 0.535E-03 -.164E-02
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.423E-03 0.144E-02 0.305E-02
-.606E+02 -.363E+02 0.808E+02 0.757E+02 0.483E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 -.236E-03 0.204E-03 -.444E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.477E-03 0.774E-04 -.321E-02
-.106E+03 0.607E+02 -.643E+03 0.125E+03 -.686E+02 0.651E+03 -.185E+02 0.787E+01 -.763E+01 -.913E-03 0.401E-03 -.993E-03
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.390E-03 0.534E-03 -.408E-03
0.487E+02 0.641E+02 -.180E+03 -.627E+02 -.774E+02 0.165E+03 0.130E+02 0.135E+02 0.174E+02 -.125E-02 0.500E-03 -.344E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.785E-03 0.201E-03 -.563E-03
0.276E+02 0.170E+02 -.389E+03 -.378E+02 -.104E+02 0.402E+03 0.102E+02 -.660E+01 -.122E+02 0.178E-03 0.267E-03 -.313E-02
-.358E+02 0.230E+02 0.127E+03 0.455E+02 -.304E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.100E-02 0.125E-03 -.385E-02
0.892E+02 -.115E+03 -.653E+03 -.109E+03 0.116E+03 0.634E+03 0.197E+02 -.724E+00 0.191E+02 0.199E-02 -.677E-03 0.100E-02
-.235E+02 -.525E+02 0.302E+03 0.292E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 0.126E-03 0.338E-03 -.387E-02
0.186E+02 -.124E+03 -.859E+03 0.101E+02 0.103E+03 0.858E+03 -.286E+02 0.207E+02 0.613E+00 0.478E-03 0.868E-04 0.291E-02
0.851E+02 0.914E+02 -.918E+03 -.944E+02 -.950E+02 0.932E+03 0.931E+01 0.351E+01 -.141E+02 0.943E-03 -.141E-02 0.309E-02
0.134E+02 -.235E+02 -.509E+03 -.343E+02 0.497E+02 0.502E+03 0.209E+02 -.262E+02 0.682E+01 0.233E-02 -.113E-02 -.108E-02
-.780E+02 -.169E+03 -.945E+03 0.107E+03 0.163E+03 0.970E+03 -.287E+02 0.614E+01 -.253E+02 -.358E-03 0.500E-03 0.160E-02
-.119E+03 0.674E+01 -.920E+03 0.142E+03 0.242E+02 0.930E+03 -.229E+02 -.309E+02 -.102E+02 -.135E-02 -.148E-02 0.306E-02
0.715E+02 -.146E+03 -.679E+03 -.833E+02 0.167E+03 0.653E+03 0.118E+02 -.218E+02 0.268E+02 -.221E-02 0.844E-03 0.176E-03
-.111E+03 0.107E+03 -.920E+03 0.108E+03 -.144E+03 0.932E+03 0.281E+01 0.365E+02 -.120E+02 0.660E-03 -.132E-02 0.336E-02
0.154E+03 -.134E+03 -.845E+03 -.185E+03 0.154E+03 0.828E+03 0.310E+02 -.199E+02 0.171E+02 0.773E-03 -.100E-02 0.447E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.128E-03 -.611E-03 0.245E-03
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.105E-03 -.132E-03 0.509E-03
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.273E-04 -.126E-03 0.415E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.111E-03 0.167E-03 0.531E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.158E-03 -.486E-03 0.403E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.242E-04 -.174E-03 0.543E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.143E-04 0.881E-04 0.549E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.639E-04 0.209E-03 0.630E-03
-.279E+02 0.395E+02 -.285E+02 0.332E+02 -.428E+02 0.238E+02 -.530E+01 0.333E+01 0.464E+01 0.403E-03 -.202E-03 -.477E-03
0.451E+02 0.540E+02 -.942E+02 -.508E+02 -.586E+02 0.908E+02 0.575E+01 0.461E+01 0.341E+01 -.293E-03 0.377E-04 -.319E-04
0.496E+02 -.742E+02 -.147E+03 -.546E+02 0.808E+02 0.147E+03 0.508E+01 -.654E+01 0.401E+00 0.512E-04 0.808E-04 0.248E-03
-.259E+02 0.746E+02 -.160E+03 0.282E+02 -.824E+02 0.160E+03 -.222E+01 0.780E+01 -.332E+00 -.169E-03 -.102E-03 0.479E-03
0.228E+02 -.698E+01 -.193E+03 -.272E+02 0.462E+01 0.200E+03 0.433E+01 0.237E+01 -.638E+01 -.645E-03 -.210E-03 0.743E-03
-.759E+02 -.540E+02 -.162E+03 0.820E+02 0.595E+02 0.163E+03 -.610E+01 -.551E+01 -.122E+01 0.565E-05 -.226E-03 0.522E-03
-.692E+01 -.538E+01 -.195E+03 0.906E+01 0.466E+01 0.203E+03 -.217E+01 0.719E+00 -.788E+01 0.220E-04 -.155E-03 0.469E-03
0.365E+02 -.754E+02 -.205E+03 -.390E+02 0.809E+02 0.212E+03 0.233E+01 -.520E+01 -.663E+01 -.163E-03 0.600E-03 0.128E-02
-----------------------------------------------------------------------------------------------
-.939E+02 -.839E+02 0.470E+02 -.355E-12 -.341E-12 0.117E-11 0.939E+02 0.839E+02 -.469E+02 0.309E-02 -.699E-02 -.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.041956 0.012435 0.035903
3.58065 1.22216 7.20237 -0.057925 -0.052932 0.028263
2.95674 0.87629 14.27750 0.011366 0.008139 0.033549
0.91763 3.88766 3.51309 -0.025211 -0.008428 0.094155
0.84938 3.73618 10.84339 -0.199122 0.286021 -0.641404
3.36384 3.62790 5.36278 0.018334 0.007272 0.075313
3.31952 3.42004 12.58607 -0.021752 -0.041650 -0.025387
1.19462 6.16473 8.95528 -0.036297 -0.154568 0.099987
3.63807 6.09720 7.19090 0.026755 0.018867 0.108332
3.06881 5.83434 14.36820 0.133013 0.002841 0.253179
1.04515 8.74535 3.44062 0.021563 -0.006603 0.100503
0.79931 8.55019 10.86674 0.180471 0.010444 -0.069044
3.44327 8.50887 5.35962 -0.006135 -0.041308 0.106818
3.29917 8.20767 12.61651 0.020607 0.060196 -0.028345
6.02722 1.70194 9.06670 0.053392 -0.094708 -0.218143
8.41137 0.97806 7.22696 0.066850 0.004753 0.011388
7.90401 1.20436 14.46173 -0.002960 0.013955 0.016576
5.75312 3.60997 3.48643 0.012525 0.015685 0.093613
5.78579 4.15253 10.80634 -0.188638 0.882122 -0.322390
8.19149 3.40094 5.38287 0.024519 0.005831 0.094185
8.10352 3.45235 12.56243 0.003004 0.024516 0.028936
6.09912 6.62892 9.02959 -0.063861 -0.057377 0.124754
8.47371 5.90592 7.15372 -0.009967 0.032696 0.086103
7.93897 6.42369 15.31643 0.027693 0.052691 -0.000968
5.82431 8.48726 3.46446 -0.002828 0.014513 0.093629
5.68854 9.02657 10.85883 0.328269 -0.642940 0.516993
8.28989 8.29991 5.31138 0.006493 -0.008119 0.134213
8.12700 8.35152 12.77777 0.029017 -0.010298 0.020064
9.39534 3.80172 15.24176 -0.010957 -0.012795 -0.026815
5.28898 2.13950 15.31446 -0.005255 -0.066318 -0.065419
6.10905 4.70973 16.92551 -0.150426 0.119608 0.093141
0.63546 0.18203 2.42785 -0.013715 -0.007498 -0.033911
0.73207 0.31376 10.27931 -0.133308 0.035399 -0.135479
2.87554 2.37976 6.29488 -0.006341 0.043960 -0.024256
2.98201 1.84187 12.95050 0.017370 -0.007897 0.016546
1.44258 2.65182 2.52740 0.006958 0.005408 -0.044136
1.45982 2.72874 9.72879 -0.027283 -0.072783 -0.039367
4.01271 4.80434 6.28263 0.006909 -0.110692 -0.061022
3.43257 4.31280 13.94645 0.005918 0.018489 0.023345
4.47080 3.04400 4.31939 0.059668 -0.023026 -0.055079
4.30768 3.68722 11.26732 -0.502278 -0.664646 1.353234
2.10813 4.27747 4.56105 -0.072017 0.018909 -0.059053
1.86469 3.95658 12.05511 -0.000383 0.000673 -0.003673
2.54297 0.71836 8.35384 0.043558 0.000374 -0.029264
1.46199 0.73172 14.91925 0.015837 0.002418 -0.017476
0.07447 1.44374 7.88135 -0.020253 0.030303 -0.046371
8.72629 2.27115 15.41644 -0.012905 0.013166 -0.000029
0.43282 5.10407 2.57692 0.003125 -0.001110 -0.021819
0.62879 5.16990 10.11027 -0.217310 0.101244 -0.312560
2.94232 7.26556 6.29074 -0.023827 0.084266 -0.069639
3.60663 6.70427 13.09438 0.028132 -0.019863 -0.031913
1.55355 7.46494 2.50534 0.000634 -0.013689 -0.035820
1.34154 7.61766 9.66182 -0.021068 0.087708 0.087735
4.04763 9.70253 6.29233 0.017158 -0.064443 -0.046873
3.62580 9.19826 13.86852 -0.004676 -0.001383 0.005898
4.58206 7.92083 4.35471 0.065950 0.006933 -0.047133
4.22387 8.51366 11.33720 0.415924 0.299534 -0.523232
2.21342 9.14452 4.50882 -0.071776 0.020177 -0.059673
1.75388 8.48183 12.18285 -0.008977 -0.001791 -0.009500
2.63791 5.65983 8.40368 0.018919 0.020742 -0.052372
0.21787 6.29261 7.66720 0.007777 0.046141 -0.048948
9.09154 5.32729 15.86818 0.016305 -0.026249 0.005978
5.37499 9.65934 2.45523 0.032274 -0.019963 -0.030749
5.54627 0.81586 10.35004 0.084525 -0.040362 0.233213
7.90330 1.93310 6.01566 -0.023472 0.065907 -0.033502
7.60181 1.96346 13.03448 -0.006788 -0.007693 -0.010216
6.27660 2.34148 2.54339 -0.003161 -0.009336 -0.037367
6.35765 3.19769 9.61702 0.057979 -0.044971 0.197756
8.50401 4.36893 6.64983 -0.002870 -0.109150 -0.089144
8.90774 4.20181 13.73612 -0.001053 -0.002947 0.001157
9.43985 3.24281 4.36181 0.097394 -0.017733 -0.078878
9.16057 3.21527 11.41894 1.105088 -0.295682 -1.733709
6.91752 3.98328 4.56456 -0.073939 0.021083 -0.056346
6.81753 4.26444 12.05912 -0.005015 0.002570 0.000853
7.33201 0.98390 8.43668 -0.099335 0.031726 0.061038
6.49452 0.97517 15.28516 0.028116 -0.007571 -0.014060
4.89063 1.84584 7.92346 0.036749 0.017117 0.048459
3.82975 1.45948 15.54212 -0.036845 -0.032026 -0.023181
5.33828 4.79881 2.48351 0.016414 0.010088 -0.050555
5.66636 5.67604 10.26968 -0.182250 0.021662 -0.318267
7.98832 6.81285 5.89714 -0.018853 0.074638 -0.068726
8.00987 7.01585 13.75984 -0.000734 0.016974 0.005929
6.31671 7.20436 2.52549 0.008164 -0.000595 -0.032221
6.25662 8.12866 9.63391 -0.011513 0.112275 -0.055029
8.60621 9.23844 6.60336 0.005841 -0.078775 -0.065031
8.60397 9.54427 13.91810 0.004106 0.002567 -0.025088
9.53717 8.16664 4.29089 0.095599 -0.003827 -0.076265
9.06503 8.10797 11.39279 -0.944335 0.209440 1.981008
7.01990 8.89665 4.49628 -0.083018 0.053170 -0.079400
6.69374 8.85834 12.17066 0.006166 0.009067 0.011921
7.50172 6.09504 8.43550 0.004728 -0.017916 -0.030936
6.55490 5.59574 15.60296 0.017858 -0.014769 -0.039809
5.00684 6.67406 7.83667 -0.034613 0.014023 -0.085088
3.89414 6.03587 15.75857 0.033457 -0.264329 -0.508842
5.48116 3.28835 16.42231 0.040599 -0.005289 0.025754
5.28745 2.71506 13.76779 0.014119 0.009666 -0.012426
8.13224 7.64729 16.39504 0.004608 -0.011308 -0.010664
1.18006 3.57512 15.73504 -0.007437 0.005155 0.003732
1.52362 6.33692 14.54722 -0.045848 0.020209 -0.010534
7.40688 4.24276 17.83477 0.112163 -0.051013 0.044750
5.10439 5.53832 17.94734 0.137685 -0.082968 0.079317
0.94317 1.12583 2.52410 -0.000669 -0.004693 0.006082
1.88421 2.93589 1.71068 0.007040 -0.012218 0.020156
0.87289 5.99837 2.57787 -0.000319 -0.007797 0.011504
1.98471 7.71363 1.67129 0.001271 -0.009615 0.034921
5.71013 0.85173 2.54231 0.001251 -0.014159 -0.011691
6.65283 2.60701 1.68821 0.002028 -0.006502 0.025787
5.71277 5.72099 2.54868 0.005508 -0.006671 0.008915
6.70632 7.45709 1.67235 0.007961 -0.011906 0.031528
5.96920 2.28095 13.20655 0.003168 0.021525 0.009906
0.78332 0.17651 14.48541 0.007259 0.008890 -0.000776
7.52460 8.40243 16.32091 0.013618 0.009246 0.009163
1.42732 2.62697 15.76127 0.009599 -0.000961 0.000002
1.01870 6.03332 15.32837 -0.019116 0.003652 -0.013380
8.10213 4.90855 17.96581 0.037855 -0.025976 -0.009744
5.38529 5.43616 18.87443 -0.024869 -0.002304 -0.106061
3.61332 6.61765 16.46625 -0.148742 0.285061 0.329013
-----------------------------------------------------------------------------------
total drift: -0.017526 -0.030215 0.035721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5954913431 eV
energy without entropy= -846.7450597171 energy(sigma->0) = -846.64534747
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.608 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.124
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.426 1.909
29 0.622 0.948 0.466 2.036
30 0.625 0.974 0.494 2.093
31 0.622 0.953 0.472 2.046
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.997 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.993 0.007 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.969 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.240 2.980 0.010 4.231
95 1.229 3.003 0.005 4.236
96 1.247 2.977 0.011 4.234
97 1.243 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.959 0.010 4.215
100 1.244 2.955 0.011 4.210
101 1.247 2.944 0.011 4.203
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 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 0.154 0.006 0.000 0.160
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.15 239.31 16.11 363.57
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1062.315
User time (sec): 848.288
System time (sec): 214.027
Elapsed time (sec): 1062.912
Maximum memory used (kb): 946712.
Average memory used (kb): N/A
Minor page faults: 336286
Major page faults: 0
Voluntary context switches: 25118