./iterations/neb0_image09_iter44_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 10:21:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 39 1.62 94 1.62 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
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 0.389 0.651- 98 1.62 70 1.63 47 1.68 62 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 100 1.65 101 1.65 92 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.689 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.664- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.674- 117 0.97 10 1.62
95 0.560 0.338 0.701- 30 1.61 31 1.64
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.571 0.766- 116 0.98 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.98
117 0.372 0.683 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304215060 0.089847590 0.609483560
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340789610 0.351506430 0.537439500
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316892660 0.598636250 0.614197150
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339286210 0.841742480 0.538638860
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811863640 0.122683170 0.616939790
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831541780 0.353949700 0.536181660
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814009700 0.657780090 0.653402330
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834352420 0.856652580 0.545274100
0.964118110 0.388842350 0.650545770
0.543438610 0.218849450 0.653409860
0.625444880 0.483673560 0.722098590
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307114600 0.189728270 0.553160510
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353672730 0.442818970 0.595595320
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191410360 0.406090900 0.514669240
0.260968990 0.073721060 0.356579720
0.150730800 0.075511990 0.636870940
0.007642540 0.148162020 0.336411780
0.895661230 0.232125460 0.657838740
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373779830 0.688712010 0.560144540
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372017370 0.943887580 0.591855810
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180500490 0.867869110 0.519911050
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931815660 0.544905220 0.677362700
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780819560 0.200508590 0.555962300
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914387760 0.430452340 0.586290330
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699589160 0.437377790 0.514761340
0.752439570 0.100971920 0.360115750
0.667501910 0.099363570 0.652241380
0.501895550 0.189427200 0.338209490
0.394477270 0.147745560 0.663531910
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822736930 0.719070660 0.587036070
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884080040 0.978841730 0.593757180
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687038630 0.908795610 0.519544530
0.769855280 0.625497020 0.360065400
0.671543010 0.573324970 0.665230590
0.513820880 0.684917630 0.334504850
0.399282280 0.618423670 0.673811870
0.560299050 0.337874400 0.700502790
0.543991680 0.278011170 0.587431900
0.832595450 0.783245710 0.699579330
0.120799550 0.365464930 0.671779180
0.158206540 0.650584070 0.621646630
0.758211410 0.434509730 0.760720890
0.524490770 0.570743090 0.765654720
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
0.613525920 0.232812410 0.563435110
0.081328180 0.018312560 0.618346900
0.770403960 0.860741340 0.695690610
0.145914350 0.268037980 0.672674390
0.105981350 0.618201680 0.654661700
0.829171900 0.503085790 0.766616360
0.551477130 0.557831190 0.805420020
0.371696370 0.682597130 0.703264040
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
0.30421506 0.08984759 0.60948356
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34078961 0.35150643 0.53743950
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31689266 0.59863625 0.61419715
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33928621 0.84174248 0.53863886
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81186364 0.12268317 0.61693979
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154178 0.35394970 0.53618166
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81400970 0.65778009 0.65340233
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83435242 0.85665258 0.54527410
0.96411811 0.38884235 0.65054577
0.54343861 0.21884945 0.65340986
0.62544488 0.48367356 0.72209859
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30711460 0.18972827 0.55316051
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35367273 0.44281897 0.59559532
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141036 0.40609090 0.51466924
0.26096899 0.07372106 0.35657972
0.15073080 0.07551199 0.63687094
0.00764254 0.14816202 0.33641178
0.89566123 0.23212546 0.65783874
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37377983 0.68871201 0.56014454
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37201737 0.94388758 0.59185581
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18050049 0.86786911 0.51991105
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93181566 0.54490522 0.67736270
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78081956 0.20050859 0.55596230
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91438776 0.43045234 0.58629033
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69958916 0.43737779 0.51476134
0.75243957 0.10097192 0.36011575
0.66750191 0.09936357 0.65224138
0.50189555 0.18942720 0.33820949
0.39447727 0.14774556 0.66353191
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82273693 0.71907066 0.58703607
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88408004 0.97884173 0.59375718
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68703863 0.90879561 0.51954453
0.76985528 0.62549702 0.36006540
0.67154301 0.57332497 0.66523059
0.51382088 0.68491763 0.33450485
0.39928228 0.61842367 0.67381187
0.56029905 0.33787440 0.70050279
0.54399168 0.27801117 0.58743190
0.83259545 0.78324571 0.69957933
0.12079955 0.36546493 0.67177918
0.15820654 0.65058407 0.62164663
0.75821141 0.43450973 0.76072089
0.52449077 0.57074309 0.76565472
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
0.61352592 0.23281241 0.56343511
0.08132818 0.01831256 0.61834690
0.77040396 0.86074134 0.69569061
0.14591435 0.26803798 0.67267439
0.10598135 0.61820168 0.65466170
0.82917190 0.50308579 0.76661636
0.55147713 0.55783119 0.80542002
0.37169637 0.68259713 0.70326404
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96436889 0.87550367 14.27878581
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32076301 3.42519114 12.59096063
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08790348 5.83330318 14.38921429
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30611340 8.20220808 12.61905885
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91105910 1.19546407 14.45346798
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10280920 3.44899914 12.56149235
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93197100 6.40961969 15.30770070
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13019697 8.34749687 12.77450713
9.39467538 3.78900429 15.24077812
5.29543972 2.13253907 15.30787711
6.09453505 4.71306994 16.91709469
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99262294 1.84877298 12.95926742
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44630026 4.31496975 13.95341657
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86516380 3.95707968 12.05750626
2.54296535 0.71836160 8.35383557
1.46876915 0.73581299 14.92040858
0.07447136 1.44373813 7.88134753
8.72760964 2.26190476 15.41163549
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64223027 6.71103021 13.12288704
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62505630 9.19754262 13.86580852
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75885453 8.45679433 12.18030971
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07990997 5.30973083 15.86903658
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60855565 1.95381986 13.02490686
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91008694 4.19446535 13.73542224
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81702064 4.26194915 12.05966395
7.33201195 0.98390270 8.43667655
6.50435221 0.96823042 15.28050233
4.89063085 1.84583925 7.92346370
3.84391275 1.43968002 15.54501326
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01701192 7.00685461 13.75289320
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61475882 9.53814705 13.91035321
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69472426 8.85559524 12.17172299
7.50171620 6.09504312 8.43549697
6.54372998 5.58666197 15.58480939
5.00683508 6.67405656 7.83667258
3.89073431 6.02611814 15.78584887
5.45973324 3.29235627 16.41115520
5.30082901 2.70902980 13.76216657
8.11307650 7.63219684 16.38952068
1.17710947 3.56120723 15.73822766
1.54161515 6.33949936 14.56373832
7.38825461 4.23400185 17.82192558
5.11080590 5.56150331 17.93751377
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
5.97839289 2.26859862 13.19997746
0.79248781 0.17844344 14.48643330
7.50706272 8.38733905 16.29841699
1.42183612 2.61184785 15.75920035
1.03271619 6.02395499 15.33720482
8.07971633 4.90222893 17.96004276
5.37376963 5.43568562 18.86912249
3.62192837 6.65144487 16.47584488
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236716E+04 (-0.2386326E+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 = 46160.47408830
-Hartree energ DENC = -76265.97767450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93297918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01365253
eigenvalues EBANDS = -1930.78677356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.71618835 eV
energy without entropy = 4236.70253582 energy(sigma->0) = 4236.71163750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664467E+04 (-0.4564513E+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 = 46160.47408830
-Hartree energ DENC = -76265.97767450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93297918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01022646
eigenvalues EBANDS = -6595.25079769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.75126186 eV
energy without entropy = -427.76148831 energy(sigma->0) = -427.75467067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151746E+03 (-0.5130078E+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 = 46160.47408830
-Hartree energ DENC = -76265.97767450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93297918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18919385
eigenvalues EBANDS = -7110.60440320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92589997 eV
energy without entropy = -943.11509382 energy(sigma->0) = -942.98896458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229950E+02 (-0.1225428E+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 = 46160.47408830
-Hartree energ DENC = -76265.97767450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93297918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19309195
eigenvalues EBANDS = -7122.90779887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22539754 eV
energy without entropy = -955.41848949 energy(sigma->0) = -955.28976153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4043185E+00 (-0.4037852E+00)
number of electron 560.0000425 magnetization
augmentation part 51.8776170 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -76265.97767450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93297918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19291292
eigenvalues EBANDS = -7123.31193833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62971603 eV
energy without entropy = -955.82262895 energy(sigma->0) = -955.69402034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080030E+03 (-0.4714069E+02)
number of electron 560.0000354 magnetization
augmentation part 42.2380155 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01
rms(prec ) = 0.37957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -77589.44583978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78349927
PAW double counting = 45911.54177770 -45514.90701867
entropy T*S EENTRO = 0.06551348
eigenvalues EBANDS = -5751.85589536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62670408 eV
energy without entropy = -847.69221755 energy(sigma->0) = -847.64854190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5558806E+00 (-0.1464779E+01)
number of electron 560.0000352 magnetization
augmentation part 41.5567241 magnetization
Broyden mixing:
rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.2832 1.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -77808.80533918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93319976
PAW double counting = 65548.06678662 -65151.11178575
entropy T*S EENTRO = 0.10899812
eigenvalues EBANDS = -5543.45394234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07082347 eV
energy without entropy = -847.17982160 energy(sigma->0) = -847.10715618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3417541E+00 (-0.1767921E+00)
number of electron 560.0000356 magnetization
augmentation part 41.7715141 magnetization
Broyden mixing:
rms(total) = 0.60887E+00 rms(broyden)= 0.60878E+00
rms(prec ) = 0.62763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
1.0699 1.0699 2.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -77923.75774832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96849244
PAW double counting = 75834.50955650 -75437.58793995
entropy T*S EENTRO = 0.04945820
eigenvalues EBANDS = -5432.10214752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72906937 eV
energy without entropy = -846.77852757 energy(sigma->0) = -846.74555543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.7835270E-01 (-0.7110155E-01)
number of electron 560.0000356 magnetization
augmentation part 41.7020776 magnetization
Broyden mixing:
rms(total) = 0.15763E+00 rms(broyden)= 0.15727E+00
rms(prec ) = 0.17342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.4559 1.1177 1.1177 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78044.35613785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20906332
PAW double counting = 83028.34520675 -82631.97853882
entropy T*S EENTRO = 0.05992405
eigenvalues EBANDS = -5316.12149342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65071667 eV
energy without entropy = -846.71064072 energy(sigma->0) = -846.67069136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.2046352E-01 (-0.1575156E-01)
number of electron 560.0000356 magnetization
augmentation part 41.6716292 magnetization
Broyden mixing:
rms(total) = 0.11912E+00 rms(broyden)= 0.11858E+00
rms(prec ) = 0.13496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
2.4992 1.2741 1.0661 0.8054 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78068.39605266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05319719
PAW double counting = 83255.46901039 -82859.11306954
entropy T*S EENTRO = 0.08029880
eigenvalues EBANDS = -5292.91489662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63025315 eV
energy without entropy = -846.71055195 energy(sigma->0) = -846.65701942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3039367E-01 (-0.6631010E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6638351 magnetization
Broyden mixing:
rms(total) = 0.83446E-01 rms(broyden)= 0.83019E-01
rms(prec ) = 0.10374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.4733 1.7659 0.9772 0.9772 0.9263 0.4510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78083.95321688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31837850
PAW double counting = 83151.24589168 -82754.84821866
entropy T*S EENTRO = 0.12213599
eigenvalues EBANDS = -5277.67608939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59985948 eV
energy without entropy = -846.72199546 energy(sigma->0) = -846.64057147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) : 0.4951391E-02 (-0.1688250E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6683946 magnetization
Broyden mixing:
rms(total) = 0.12634E+00 rms(broyden)= 0.12559E+00
rms(prec ) = 0.14997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.5392 1.5021 1.0608 1.0608 1.0439 0.4480 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78092.73495586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42200008
PAW double counting = 82871.28060993 -82474.82228092
entropy T*S EENTRO = 0.13380219
eigenvalues EBANDS = -5269.06534279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59490809 eV
energy without entropy = -846.72871027 energy(sigma->0) = -846.63950881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1707699E-01 (-0.7582156E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6690930 magnetization
Broyden mixing:
rms(total) = 0.43479E-01 rms(broyden)= 0.42422E-01
rms(prec ) = 0.57564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.5528 1.5356 1.1257 1.1257 1.0563 0.7778 0.4317 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78101.77452101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51099423
PAW double counting = 82877.86246393 -82481.38431708
entropy T*S EENTRO = 0.13535975
eigenvalues EBANDS = -5260.11907019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57783109 eV
energy without entropy = -846.71319084 energy(sigma->0) = -846.62295101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3754279E-02 (-0.1637547E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6675421 magnetization
Broyden mixing:
rms(total) = 0.30571E-01 rms(broyden)= 0.30500E-01
rms(prec ) = 0.40825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
2.5707 2.1464 1.0933 1.0933 1.0190 0.8711 0.8711 0.4143 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78112.46361992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60729602
PAW double counting = 82769.09516696 -82372.59247038
entropy T*S EENTRO = 0.14047571
eigenvalues EBANDS = -5249.55218450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57407682 eV
energy without entropy = -846.71455252 energy(sigma->0) = -846.62090205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2311920E-02 (-0.1347247E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6659724 magnetization
Broyden mixing:
rms(total) = 0.28476E-01 rms(broyden)= 0.28238E-01
rms(prec ) = 0.38809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.5618 2.5618 1.0089 1.0089 1.0618 1.0618 0.7727 0.7727 0.4017 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78128.30341243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71425108
PAW double counting = 82560.79811521 -82164.24589718
entropy T*S EENTRO = 0.14378993
eigenvalues EBANDS = -5233.86987080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57176490 eV
energy without entropy = -846.71555483 energy(sigma->0) = -846.61969487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6172328E-03 (-0.7377409E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6640778 magnetization
Broyden mixing:
rms(total) = 0.35652E-01 rms(broyden)= 0.35614E-01
rms(prec ) = 0.46539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.5541 2.5541 1.2639 1.2639 1.0460 1.0460 0.7656 0.6689 0.6689 0.4097
0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78137.62966349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75655072
PAW double counting = 82474.42382003 -82077.84959778
entropy T*S EENTRO = 0.14573814
eigenvalues EBANDS = -5224.61048903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57238213 eV
energy without entropy = -846.71812027 energy(sigma->0) = -846.62096151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.4108932E-03 (-0.4814666E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6650548 magnetization
Broyden mixing:
rms(total) = 0.19800E-01 rms(broyden)= 0.19688E-01
rms(prec ) = 0.24883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.7570 2.5256 1.3350 1.3350 1.0607 1.0607 0.8516 0.8516 0.7240 0.4990
0.4032 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78143.07044891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76763700
PAW double counting = 82492.30414292 -82095.72430716
entropy T*S EENTRO = 0.14563397
eigenvalues EBANDS = -5219.18588834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57197123 eV
energy without entropy = -846.71760520 energy(sigma->0) = -846.62051589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1491141E-02 (-0.2780255E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6647631 magnetization
Broyden mixing:
rms(total) = 0.13098E-01 rms(broyden)= 0.13056E-01
rms(prec ) = 0.18571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
2.8866 2.4725 1.3233 1.3233 1.1441 1.1441 0.8799 0.8799 0.7915 0.7915
0.2372 0.4037 0.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78149.60261439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79599141
PAW double counting = 82489.24969027 -82092.66475189
entropy T*S EENTRO = 0.14722350
eigenvalues EBANDS = -5212.69026058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57346238 eV
energy without entropy = -846.72068588 energy(sigma->0) = -846.62253688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2659483E-02 (-0.1588450E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6653440 magnetization
Broyden mixing:
rms(total) = 0.75408E-02 rms(broyden)= 0.74139E-02
rms(prec ) = 0.10844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
3.2459 2.5640 1.3915 1.3915 1.3752 1.1408 0.9928 0.9928 0.8408 0.8408
0.6543 0.2372 0.4043 0.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78156.77778574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81259533
PAW double counting = 82512.05604027 -82115.46826555
entropy T*S EENTRO = 0.14827181
eigenvalues EBANDS = -5205.53823726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57612186 eV
energy without entropy = -846.72439367 energy(sigma->0) = -846.62554580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3352092E-02 (-0.1096175E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6649599 magnetization
Broyden mixing:
rms(total) = 0.60574E-02 rms(broyden)= 0.60280E-02
rms(prec ) = 0.84798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
3.9727 2.5632 2.0398 1.2496 1.2496 0.9824 0.9824 1.0957 0.9040 0.8452
0.8452 0.5922 0.2372 0.4271 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78163.54613846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83167547
PAW double counting = 82516.40609529 -82119.81783619
entropy T*S EENTRO = 0.14919253
eigenvalues EBANDS = -5198.79372188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57947395 eV
energy without entropy = -846.72866649 energy(sigma->0) = -846.62920480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2100523E-02 (-0.9783393E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6647815 magnetization
Broyden mixing:
rms(total) = 0.50774E-02 rms(broyden)= 0.50360E-02
rms(prec ) = 0.60883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
4.4431 2.5981 1.9990 1.2959 1.2959 1.1033 1.0445 1.0445 0.8658 0.8658
0.7105 0.7105 0.2372 0.5480 0.4300 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78167.40961167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83996301
PAW double counting = 82529.38184515 -82132.79468399
entropy T*S EENTRO = 0.14904003
eigenvalues EBANDS = -5194.93938630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58157447 eV
energy without entropy = -846.73061450 energy(sigma->0) = -846.63125448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9691643E-03 (-0.2183653E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6644819 magnetization
Broyden mixing:
rms(total) = 0.28451E-02 rms(broyden)= 0.28334E-02
rms(prec ) = 0.36844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
5.0158 2.6468 2.1018 1.4820 1.4820 0.9449 0.9449 1.0734 0.9538 0.9538
0.9147 0.9147 0.6647 0.2372 0.4993 0.4296 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78169.26814918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84512173
PAW double counting = 82532.64692219 -82136.06097045
entropy T*S EENTRO = 0.14946150
eigenvalues EBANDS = -5193.08618872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58254364 eV
energy without entropy = -846.73200514 energy(sigma->0) = -846.63236414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.9714814E-03 (-0.1020069E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6641986 magnetization
Broyden mixing:
rms(total) = 0.16267E-02 rms(broyden)= 0.16216E-02
rms(prec ) = 0.21416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
5.8780 2.6794 2.4194 1.4360 1.4360 1.0262 1.0262 1.1397 0.8934 0.8934
0.9640 0.9640 0.7130 0.7130 0.2372 0.5175 0.4308 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78170.64661732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84629942
PAW double counting = 82541.42078099 -82144.83701506
entropy T*S EENTRO = 0.14942370
eigenvalues EBANDS = -5191.70764613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58351512 eV
energy without entropy = -846.73293882 energy(sigma->0) = -846.63332302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.5414282E-03 (-0.4341437E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6642172 magnetization
Broyden mixing:
rms(total) = 0.13751E-02 rms(broyden)= 0.13731E-02
rms(prec ) = 0.17551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
6.5234 2.8083 2.5491 1.5593 1.5593 0.9941 0.9941 1.1285 1.1285 0.9584
0.9584 0.8694 0.8694 0.7554 0.6733 0.2372 0.5158 0.4300 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78171.50865292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84661863
PAW double counting = 82548.82548944 -82152.24289615
entropy T*S EENTRO = 0.14934122
eigenvalues EBANDS = -5190.84521606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58405655 eV
energy without entropy = -846.73339777 energy(sigma->0) = -846.63383695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2633587E-03 (-0.2550674E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6643067 magnetization
Broyden mixing:
rms(total) = 0.11485E-02 rms(broyden)= 0.11377E-02
rms(prec ) = 0.14607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
7.0378 2.9148 2.4887 2.0770 1.3417 1.3417 1.0904 1.0904 0.9561 0.9561
1.0370 0.9142 0.9142 0.8333 0.8333 0.2372 0.6288 0.5070 0.4296 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78171.76746231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84510316
PAW double counting = 82550.14173685 -82153.55936122
entropy T*S EENTRO = 0.14922938
eigenvalues EBANDS = -5190.58482506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58431991 eV
energy without entropy = -846.73354929 energy(sigma->0) = -846.63406303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1709265E-03 (-0.1366560E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6643496 magnetization
Broyden mixing:
rms(total) = 0.46904E-03 rms(broyden)= 0.46605E-03
rms(prec ) = 0.58313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
7.4644 3.1085 2.5913 2.4019 1.4463 1.4463 0.9698 0.9698 1.0130 1.0130
1.0585 1.0585 0.8914 0.8914 0.9086 0.7195 0.6636 0.2372 0.5043 0.4296
0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78171.92334668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84476978
PAW double counting = 82547.97905941 -82151.39648602
entropy T*S EENTRO = 0.14919642
eigenvalues EBANDS = -5190.42894304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58449083 eV
energy without entropy = -846.73368725 energy(sigma->0) = -846.63422297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8391804E-04 (-0.6134362E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6643495 magnetization
Broyden mixing:
rms(total) = 0.39753E-03 rms(broyden)= 0.39555E-03
rms(prec ) = 0.47279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
7.7022 3.6796 2.4889 2.4889 1.4837 1.4837 1.2430 1.2430 0.9716 0.9716
1.0285 1.0285 0.8585 0.8585 0.8942 0.8942 0.7576 0.2372 0.6496 0.5053
0.4296 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78171.97498209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84485432
PAW double counting = 82547.21528741 -82150.63256737
entropy T*S EENTRO = 0.14914168
eigenvalues EBANDS = -5190.37756798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58457475 eV
energy without entropy = -846.73371643 energy(sigma->0) = -846.63428864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3239766E-04 (-0.5688961E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6643101 magnetization
Broyden mixing:
rms(total) = 0.28974E-03 rms(broyden)= 0.28762E-03
rms(prec ) = 0.36041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
7.7550 3.9159 2.6709 2.4697 1.9126 1.2488 1.2488 1.1955 1.1562 1.1562
0.9834 0.9834 1.0214 0.8819 0.8819 0.8002 0.8002 0.2372 0.7024 0.6627
0.4033 0.4297 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78171.97525233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84489159
PAW double counting = 82547.08323775 -82150.50050949
entropy T*S EENTRO = 0.14907703
eigenvalues EBANDS = -5190.37731098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58460715 eV
energy without entropy = -846.73368418 energy(sigma->0) = -846.63429949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8892974E-05 (-0.2835285E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6643101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.47408830
-Hartree energ DENC = -78171.97532848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84512592
PAW double counting = 82546.78250115 -82150.19965780
entropy T*S EENTRO = 0.14907003
eigenvalues EBANDS = -5190.37758615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58461604 eV
energy without entropy = -846.73368607 energy(sigma->0) = -846.63430605
--------------------------------------------------------------------------------------------------------
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 -90.0966 2 -90.1105 3 -90.1442 4 -89.9208 5 -89.9696
6 -90.1056 7 -90.2707 8 -90.0451 9 -90.0649 10 -89.6201
11 -89.9202 12 -90.2306 13 -90.1033 14 -90.0083 15 -90.2170
16 -90.0716 17 -90.9530 18 -89.9247 19 -90.1782 20 -90.0748
21 -90.2425 22 -90.0119 23 -89.9983 24 -90.5254 25 -89.9255
26 -90.3369 27 -90.0858 28 -91.0710 29 -90.6260 30 -90.3900
31 -90.1120 32 -75.4745 33 -76.0966 34 -75.9857 35 -76.0306
36 -76.4696 37 -75.9427 38 -75.9802 39 -75.6664 40 -75.9870
41 -76.1130 42 -76.0084 43 -75.7374 44 -75.9719 45 -76.2517
46 -75.9468 47 -76.4859 48 -75.4570 49 -75.9355 50 -75.9403
51 -75.8261 52 -76.4562 53 -76.0579 54 -75.9975 55 -76.1174
56 -75.9945 57 -76.0912 58 -76.0044 59 -76.1573 60 -75.9392
61 -75.9103 62 -76.3204 63 -75.4635 64 -76.2578 65 -75.9483
66 -76.6971 67 -76.5027 68 -76.1977 69 -75.9492 70 -76.3699
71 -76.0075 72 -76.1860 73 -76.0008 74 -76.3353 75 -76.0129
76 -76.4900 77 -76.0619 78 -76.1831 79 -75.4615 80 -75.8749
81 -75.9295 82 -76.3680 83 -76.5073 84 -75.9898 85 -75.9781
86 -76.7309 87 -76.0172 88 -76.3358 89 -76.0133 90 -76.2417
91 -75.9488 92 -76.0101 93 -75.9610 94 -75.7692 95 -76.2377
96 -76.1877 97 -76.1303 98 -76.1346 99 -75.7510 100 -75.8291
101 -75.9204 102 -38.9547 103 -40.7005 104 -38.9678 105 -40.6791
106 -38.9370 107 -40.7279 108 -38.9553 109 -40.7336 110 -40.1812
111 -40.2307 112 -40.3919 113 -39.9922 114 -39.7805 115 -40.1500
116 -40.1940 117 -40.0428
E-fermi : -2.3051 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1919 2.00000
2 -21.6816 2.00000
3 -21.6149 2.00000
4 -21.5210 2.00000
5 -21.4922 2.00000
6 -21.3798 2.00000
7 -21.3715 2.00000
8 -21.3464 2.00000
9 -21.3154 2.00000
10 -21.2780 2.00000
11 -21.2682 2.00000
12 -21.2507 2.00000
13 -21.1757 2.00000
14 -21.1091 2.00000
15 -21.0054 2.00000
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27 -20.4425 2.00000
28 -20.4038 2.00000
29 -20.3381 2.00000
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34 -20.1766 2.00000
35 -20.1376 2.00000
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45 -19.8736 2.00000
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55 -19.6675 2.00000
56 -19.6641 2.00000
57 -19.6566 2.00000
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60 -19.6361 2.00000
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79 -10.6219 2.00000
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81 -10.3234 2.00000
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86 -9.7607 2.00000
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91 -9.5572 2.00000
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93 -9.0018 2.00000
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95 -8.8625 2.00000
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98 -8.7203 2.00000
99 -8.6146 2.00000
100 -8.5682 2.00000
101 -8.5352 2.00000
102 -8.4986 2.00000
103 -8.4095 2.00000
104 -8.3463 2.00000
105 -8.2912 2.00000
106 -8.2269 2.00000
107 -8.1432 2.00000
108 -8.1205 2.00000
109 -8.0299 2.00000
110 -8.0180 2.00000
111 -8.0103 2.00000
112 -7.9871 2.00000
113 -7.8998 2.00000
114 -7.8793 2.00000
115 -7.8704 2.00000
116 -7.8313 2.00000
117 -7.8153 2.00000
118 -7.7994 2.00000
119 -7.7466 2.00000
120 -7.7166 2.00000
121 -7.6934 2.00000
122 -7.6452 2.00000
123 -7.6392 2.00000
124 -7.6023 2.00000
125 -7.5545 2.00000
126 -7.5292 2.00000
127 -7.5095 2.00000
128 -7.4753 2.00000
129 -7.4660 2.00000
130 -7.4221 2.00000
131 -7.3989 2.00000
132 -7.3930 2.00000
133 -7.3385 2.00000
134 -7.3295 2.00000
135 -7.3276 2.00000
136 -7.2352 2.00000
137 -7.1873 2.00000
138 -7.1675 2.00000
139 -6.9421 2.00000
140 -6.8558 2.00000
141 -6.7153 2.00000
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143 -6.0590 2.00000
144 -5.8145 2.00000
145 -5.7389 2.00000
146 -5.6629 2.00000
147 -5.6609 2.00000
148 -5.5848 2.00000
149 -5.4995 2.00000
150 -5.4652 2.00000
151 -5.4215 2.00000
152 -5.4038 2.00000
153 -5.3809 2.00000
154 -5.3468 2.00000
155 -5.3309 2.00000
156 -5.2871 2.00000
157 -5.2688 2.00000
158 -5.2663 2.00000
159 -5.2413 2.00000
160 -5.2132 2.00000
161 -5.1865 2.00000
162 -5.1507 2.00000
163 -5.1345 2.00000
164 -5.1217 2.00000
165 -5.1051 2.00000
166 -5.0865 2.00000
167 -5.0290 2.00000
168 -4.9901 2.00000
169 -4.9561 2.00000
170 -4.9267 2.00000
171 -4.9047 2.00000
172 -4.8835 2.00000
173 -4.8751 2.00000
174 -4.8318 2.00000
175 -4.8224 2.00000
176 -4.8057 2.00000
177 -4.7823 2.00000
178 -4.7529 2.00000
179 -4.7071 2.00000
180 -4.6951 2.00000
181 -4.6669 2.00000
182 -4.6413 2.00000
183 -4.6333 2.00000
184 -4.6201 2.00000
185 -4.5799 2.00000
186 -4.5580 2.00000
187 -4.5441 2.00000
188 -4.5344 2.00000
189 -4.5300 2.00000
190 -4.5124 2.00000
191 -4.4922 2.00000
192 -4.4393 2.00000
193 -4.4288 2.00000
194 -4.4082 2.00000
195 -4.3975 2.00000
196 -4.3922 2.00000
197 -4.3425 2.00000
198 -4.3357 2.00000
199 -4.3252 2.00000
200 -4.2758 2.00000
201 -4.2446 2.00000
202 -4.2030 2.00000
203 -4.1776 2.00000
204 -4.1565 2.00000
205 -4.1413 2.00000
206 -4.1226 2.00000
207 -4.1065 2.00000
208 -4.0763 2.00000
209 -4.0597 2.00000
210 -4.0396 2.00000
211 -4.0311 2.00000
212 -4.0132 2.00000
213 -3.9730 2.00000
214 -3.9008 2.00000
215 -3.8797 2.00000
216 -3.8625 2.00000
217 -3.8362 2.00000
218 -3.8062 2.00000
219 -3.7799 2.00000
220 -3.7692 2.00000
221 -3.7578 2.00000
222 -3.7285 2.00000
223 -3.7113 2.00000
224 -3.6855 2.00000
225 -3.6556 2.00000
226 -3.6224 2.00000
227 -3.6103 2.00000
228 -3.5913 2.00000
229 -3.5886 2.00000
230 -3.5691 2.00000
231 -3.5582 2.00000
232 -3.5493 2.00000
233 -3.5377 2.00000
234 -3.4823 2.00000
235 -3.4727 2.00000
236 -3.4207 2.00000
237 -3.4080 2.00000
238 -3.4011 2.00000
239 -3.3771 2.00000
240 -3.3650 2.00000
241 -3.3581 2.00000
242 -3.3118 2.00000
243 -3.2934 2.00000
244 -3.2739 2.00000
245 -3.2419 2.00000
246 -3.2045 2.00000
247 -3.1851 2.00000
248 -3.1658 2.00000
249 -3.1525 2.00000
250 -3.1479 2.00000
251 -3.1199 2.00000
252 -3.0978 2.00000
253 -3.0779 2.00000
254 -3.0492 2.00000
255 -3.0200 2.00001
256 -3.0011 2.00001
257 -2.9944 2.00001
258 -2.9610 2.00004
259 -2.9575 2.00004
260 -2.9385 2.00007
261 -2.9301 2.00009
262 -2.8965 2.00024
263 -2.8810 2.00036
264 -2.8549 2.00071
265 -2.8491 2.00082
266 -2.8040 2.00237
267 -2.7549 2.00660
268 -2.7408 2.00861
269 -2.6924 2.01954
270 -2.6681 2.02773
271 -2.6581 2.03164
272 -2.6065 2.05465
273 -2.5520 2.07089
274 -2.5451 2.07072
275 -2.5055 2.05062
276 -2.4902 2.03115
277 -2.4564 1.95609
278 -2.4303 1.86255
279 -2.4040 1.73439
280 -2.3953 1.68388
281 2.7054 -0.00000
282 3.1104 0.00000
283 3.6549 0.00000
284 4.0550 0.00000
285 4.3656 0.00000
286 4.3835 0.00000
287 4.4811 0.00000
288 4.5802 0.00000
289 4.6742 0.00000
290 4.8549 0.00000
291 4.9938 0.00000
292 5.0772 0.00000
293 5.1048 0.00000
294 5.2598 0.00000
295 5.2967 0.00000
296 5.3500 0.00000
297 5.3941 0.00000
298 5.4509 0.00000
299 5.5157 0.00000
300 5.5598 0.00000
301 5.5780 0.00000
302 5.7356 0.00000
303 5.7890 0.00000
304 5.8252 0.00000
305 5.8893 0.00000
306 5.9597 0.00000
307 6.0236 0.00000
308 6.1277 0.00000
309 6.1524 0.00000
310 6.2348 0.00000
311 6.2384 0.00000
312 6.2786 0.00000
313 6.3265 0.00000
314 6.3818 0.00000
315 6.4254 0.00000
316 6.4395 0.00000
317 6.4757 0.00000
318 6.4996 0.00000
319 6.5477 0.00000
320 6.5697 0.00000
321 6.6157 0.00000
322 6.6204 0.00000
323 6.6426 0.00000
324 6.7100 0.00000
325 6.7338 0.00000
326 6.7818 0.00000
327 6.7945 0.00000
328 6.8219 0.00000
329 6.8590 0.00000
330 6.8927 0.00000
331 6.9191 0.00000
332 6.9449 0.00000
333 6.9602 0.00000
334 7.0052 0.00000
335 7.0227 0.00000
336 7.0735 0.00000
337 7.1040 0.00000
338 7.1247 0.00000
339 7.1311 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1728 2.00000
2 -21.7130 2.00000
3 -21.5852 2.00000
4 -21.5270 2.00000
5 -21.4576 2.00000
6 -21.4419 2.00000
7 -21.4068 2.00000
8 -21.3409 2.00000
9 -21.2764 2.00000
10 -21.2575 2.00000
11 -21.2322 2.00000
12 -21.1888 2.00000
13 -21.1526 2.00000
14 -21.1358 2.00000
15 -21.1212 2.00000
16 -21.0824 2.00000
17 -21.0266 2.00000
18 -20.9759 2.00000
19 -20.7844 2.00000
20 -20.7713 2.00000
21 -20.7380 2.00000
22 -20.7165 2.00000
23 -20.6614 2.00000
24 -20.6206 2.00000
25 -20.4991 2.00000
26 -20.4786 2.00000
27 -20.4463 2.00000
28 -20.4254 2.00000
29 -20.4093 2.00000
30 -20.3683 2.00000
31 -20.2640 2.00000
32 -20.2361 2.00000
33 -20.1747 2.00000
34 -20.1572 2.00000
35 -20.1515 2.00000
36 -20.1400 2.00000
37 -20.1151 2.00000
38 -20.0540 2.00000
39 -20.0374 2.00000
40 -20.0165 2.00000
41 -19.9771 2.00000
42 -19.9366 2.00000
43 -19.9059 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57553.91334 57696.10834-69089.73662 22.22272 287.24656 -215.20620
Hartree 67687.74598 67423.22607-56939.06232 33.43738 281.85636 -100.47624
E(xc) -2611.30901 -2609.19779 -2610.99178 0.88662 -0.09343 -0.50078
Local ************************118135.80934 -30.83449 -571.19188 275.54456
n-local -801.96063 -794.12624 -777.94586 -8.93795 -1.14715 -2.16742
augment 337.18530 330.60547 328.82171 -0.46611 0.30614 2.71214
Kinetic 10564.22567 10458.65095 10428.11715 -9.41707 3.66286 41.04052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.0644348 -24.8711724 -41.3911917 6.8910949 0.6394469 0.9465832
in kB -10.8500332 -17.9132539 -29.8116596 4.9632535 0.4605563 0.6817686
external PRESSURE = -19.5249822 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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-.130E+02 0.113E+03 -.337E+03 0.284E+01 -.128E+03 0.318E+03 0.102E+02 0.151E+02 0.191E+02 -.329E-03 0.841E-04 -.235E-03
-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.311E-04 -.527E-03 0.552E-03
-.773E+02 -.455E+02 0.116E+03 0.954E+02 0.569E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 -.641E-03 -.239E-04 0.519E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.331E-03 -.516E-04 0.155E-02
-.647E+02 -.106E+03 -.482E+03 0.729E+02 0.130E+03 0.477E+03 -.826E+01 -.243E+02 0.527E+01 -.224E-03 -.496E-03 -.328E-03
-.895E-01 0.700E+02 0.696E+03 0.509E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.556E-03 -.410E-03 0.105E-02
0.747E+01 0.610E+02 -.124E+03 -.116E+02 -.766E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.280E-03 -.891E-04 0.361E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.362E-03 -.279E-03 0.182E-02
-.266E+01 -.147E+03 -.321E+03 -.453E+01 0.168E+03 0.335E+03 0.720E+01 -.211E+02 -.140E+02 -.309E-03 -.153E-03 -.155E-03
-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.108E-02 0.625E-04 0.113E-02
0.220E+02 0.222E+03 -.892E+03 -.284E+02 -.246E+03 0.907E+03 0.639E+01 0.239E+02 -.148E+02 -.948E-04 0.330E-03 -.646E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.131E-03 0.765E-04 0.955E-03
0.809E+02 0.121E+03 -.992E+03 -.934E+02 -.124E+03 0.102E+04 0.124E+02 0.317E+01 -.290E+02 -.146E-04 0.429E-03 -.586E-03
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.584E-03 -.130E-03 0.870E-03
0.448E+02 -.572E+02 -.112E+03 -.559E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.178E-03 -.988E-04 0.138E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.266E-03 0.263E-04 0.169E-02
0.874E+01 0.305E+01 -.491E+03 -.961E+01 -.176E+02 0.480E+03 0.847E+00 0.146E+02 0.108E+02 -.445E-03 -.307E-04 -.495E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.657E-04 0.581E-03 0.634E-03
-.604E+02 -.363E+02 0.813E+02 0.755E+02 0.483E+02 -.943E+02 -.151E+02 -.119E+02 0.129E+02 -.642E-03 0.143E-03 0.431E-03
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0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.680E-03 0.386E-03 0.675E-03
0.473E+02 0.640E+02 -.179E+03 -.611E+02 -.772E+02 0.164E+03 0.130E+02 0.135E+02 0.175E+02 -.548E-03 0.123E-03 0.778E-04
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.310E-03 0.287E-03 0.147E-02
0.276E+02 0.172E+02 -.389E+03 -.379E+02 -.106E+02 0.401E+03 0.103E+02 -.654E+01 -.122E+02 -.333E-03 0.246E-03 -.274E-03
-.359E+02 0.230E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.846E-03 -.732E-04 0.113E-02
0.864E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.198E+02 -.424E+00 0.193E+02 0.136E-03 -.414E-03 -.637E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.319E-03 0.643E-04 0.106E-02
0.253E+02 -.123E+03 -.863E+03 0.206E+01 0.101E+03 0.864E+03 -.274E+02 0.221E+02 -.124E+01 -.102E-03 -.490E-03 -.398E-03
0.864E+02 0.912E+02 -.919E+03 -.965E+02 -.943E+02 0.933E+03 0.101E+02 0.319E+01 -.137E+02 -.103E-03 -.418E-03 -.306E-03
0.143E+02 -.226E+02 -.507E+03 -.349E+02 0.491E+02 0.500E+03 0.206E+02 -.265E+02 0.696E+01 -.597E-04 -.937E-04 -.499E-03
-.786E+02 -.170E+03 -.945E+03 0.107E+03 0.164E+03 0.971E+03 -.282E+02 0.612E+01 -.260E+02 -.215E-03 0.189E-05 -.594E-03
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0.748E+02 -.145E+03 -.682E+03 -.864E+02 0.168E+03 0.655E+03 0.115E+02 -.224E+02 0.266E+02 0.188E-03 -.368E-03 -.282E-03
-.111E+03 0.110E+03 -.922E+03 0.108E+03 -.146E+03 0.933E+03 0.266E+01 0.368E+02 -.116E+02 0.241E-03 -.577E-03 -.170E-03
0.150E+03 -.138E+03 -.850E+03 -.180E+03 0.159E+03 0.833E+03 0.300E+02 -.214E+02 0.171E+02 -.181E-03 -.605E-03 -.351E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.464E-04 -.347E-03 -.359E-04
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.435E-04 -.138E-03 0.740E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.112E-04 0.161E-03 -.100E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.628E-04 -.129E-04 0.719E-04
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.538E-04 -.124E-03 -.621E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.529E-04 0.794E-04 0.165E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.581E-04 0.118E-03 -.629E-04
-.273E+02 0.400E+02 -.282E+02 0.325E+02 -.434E+02 0.236E+02 -.525E+01 0.337E+01 0.464E+01 -.484E-04 0.105E-04 -.637E-04
0.451E+02 0.544E+02 -.941E+02 -.509E+02 -.590E+02 0.907E+02 0.574E+01 0.464E+01 0.342E+01 0.114E-03 0.194E-03 -.447E-05
0.493E+02 -.743E+02 -.146E+03 -.543E+02 0.809E+02 0.145E+03 0.506E+01 -.652E+01 0.544E+00 0.457E-04 -.355E-04 -.866E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.220E+01 0.779E+01 -.290E+00 -.378E-05 0.946E-04 -.409E-04
0.242E+02 -.570E+01 -.193E+03 -.286E+02 0.323E+01 0.199E+03 0.438E+01 0.247E+01 -.633E+01 -.520E-04 -.131E-03 0.433E-04
-.756E+02 -.541E+02 -.163E+03 0.818E+02 0.596E+02 0.164E+03 -.607E+01 -.553E+01 -.127E+01 0.734E-04 -.750E-04 -.386E-04
-.548E+01 -.338E+01 -.196E+03 0.744E+01 0.249E+01 0.203E+03 -.200E+01 0.901E+00 -.784E+01 -.668E-04 -.856E-04 -.224E-03
0.352E+02 -.779E+02 -.202E+03 -.373E+02 0.831E+02 0.208E+03 0.211E+01 -.531E+01 -.616E+01 -.273E-04 0.244E-04 0.464E-04
-----------------------------------------------------------------------------------------------
-.927E+02 -.846E+02 0.492E+02 -.426E-13 -.512E-12 0.230E-11 0.927E+02 0.846E+02 -.492E+02 0.509E-03 -.328E-02 0.378E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031347 0.038531 0.018771
3.58065 1.22216 7.20237 -0.057758 -0.052417 0.027292
2.96437 0.87550 14.27879 -0.015952 0.012617 0.054126
0.91763 3.88766 3.51309 -0.025379 -0.007320 0.093146
0.84938 3.73618 10.84339 -0.166678 0.290831 -0.588329
3.36384 3.62790 5.36278 0.018687 0.007655 0.074517
3.32076 3.42519 12.59096 0.025856 0.013903 -0.083473
1.19462 6.16473 8.95528 -0.035046 -0.139405 0.106421
3.63807 6.09720 7.19090 0.023775 0.017974 0.109810
3.08790 5.83330 14.38921 0.015547 0.062000 -0.070095
1.04515 8.74535 3.44062 0.020941 -0.006332 0.100288
0.79931 8.55019 10.86674 0.248764 -0.073383 -0.044240
3.44327 8.50887 5.35962 -0.006408 -0.042066 0.105642
3.30611 8.20221 12.61906 0.001950 -0.044545 -0.011508
6.02722 1.70194 9.06670 0.055030 -0.086333 -0.219841
8.41137 0.97806 7.22696 0.067439 0.003168 0.009379
7.91106 1.19546 14.45347 -0.031593 0.042108 0.023449
5.75312 3.60997 3.48643 0.012243 0.016386 0.093013
5.78579 4.15253 10.80634 -0.201688 0.871498 -0.309494
8.19149 3.40094 5.38287 0.024489 0.006413 0.092806
8.10281 3.44900 12.56149 0.010521 0.011714 0.032772
6.09912 6.62892 9.02959 -0.063712 -0.061155 0.124293
8.47371 5.90592 7.15372 -0.006755 0.033974 0.086010
7.93197 6.40962 15.30770 0.089454 0.031851 -0.003589
5.82431 8.48726 3.46446 -0.002526 0.014902 0.093315
5.68854 9.02657 10.85883 0.361314 -0.654066 0.539572
8.28989 8.29991 5.31138 0.006767 -0.007836 0.133971
8.13020 8.34750 12.77451 -0.021138 -0.066862 0.065194
9.39468 3.78900 15.24078 -0.023213 0.073014 -0.031399
5.29544 2.13254 15.30788 0.032777 -0.042620 -0.007848
6.09454 4.71307 16.91709 -0.158586 0.019710 -0.071657
0.63546 0.18203 2.42785 -0.013326 -0.007326 -0.033473
0.73207 0.31376 10.27931 -0.120776 0.006717 -0.079617
2.87554 2.37976 6.29488 -0.006285 0.043290 -0.023522
2.99262 1.84877 12.95927 -0.029415 -0.062788 -0.003210
1.44258 2.65182 2.52740 0.007185 0.005339 -0.043955
1.45982 2.72874 9.72879 -0.025899 -0.078627 -0.032864
4.01271 4.80434 6.28263 0.007345 -0.110738 -0.061240
3.44630 4.31497 13.95342 -0.019310 -0.009144 0.003297
4.47080 3.04400 4.31939 0.059554 -0.023099 -0.054533
4.30768 3.68722 11.26732 -0.527968 -0.651174 1.390515
2.10813 4.27747 4.56105 -0.071830 0.018612 -0.058647
1.86516 3.95708 12.05751 -0.009992 0.001543 -0.003483
2.54297 0.71836 8.35384 0.040649 -0.001335 -0.025806
1.46877 0.73581 14.92041 0.014815 0.000765 -0.016464
0.07447 1.44374 7.88135 -0.019998 0.026062 -0.039837
8.72761 2.26190 15.41164 -0.015365 -0.044871 -0.000575
0.43282 5.10407 2.57692 0.003447 -0.001380 -0.021379
0.62879 5.16990 10.11027 -0.212518 0.096338 -0.307283
2.94232 7.26556 6.29074 -0.023285 0.084517 -0.069858
3.64223 6.71103 13.12289 -0.067834 -0.031861 -0.022332
1.55355 7.46494 2.50534 0.000930 -0.013706 -0.035832
1.34154 7.61766 9.66182 -0.033896 0.084970 0.051851
4.04763 9.70253 6.29233 0.017320 -0.063910 -0.046073
3.62506 9.19754 13.86581 0.004679 0.036331 0.021106
4.58206 7.92083 4.35471 0.065796 0.007062 -0.046714
4.22387 8.51366 11.33720 0.436400 0.293036 -0.549352
2.21342 9.14452 4.50882 -0.071258 0.020219 -0.059158
1.75885 8.45679 12.18031 -0.054884 0.041553 -0.024630
2.63791 5.65983 8.40368 0.021625 0.019936 -0.054130
0.21787 6.29261 7.66720 0.003940 0.043395 -0.052470
9.07991 5.30973 15.86904 0.029311 0.061765 -0.001722
5.37499 9.65934 2.45523 0.032435 -0.019856 -0.030428
5.54627 0.81586 10.35004 0.084384 -0.050172 0.242088
7.90330 1.93310 6.01566 -0.023182 0.065767 -0.032774
7.60856 1.95382 13.02491 -0.003006 0.003344 0.017116
6.27660 2.34148 2.54339 -0.003031 -0.009278 -0.037200
6.35765 3.19769 9.61702 0.058521 -0.048399 0.192169
8.50401 4.36893 6.64983 -0.003247 -0.109870 -0.089264
8.91009 4.19447 13.73542 -0.009739 -0.011198 -0.013851
9.43985 3.24281 4.36181 0.097241 -0.017929 -0.077976
9.16057 3.21527 11.41894 1.148309 -0.286672 -1.785865
6.91752 3.98328 4.56456 -0.073476 0.020720 -0.055979
6.81702 4.26195 12.05966 0.008212 0.006076 0.003108
7.33201 0.98390 8.43668 -0.099694 0.030765 0.062025
6.50435 0.96823 15.28050 -0.034967 0.017196 0.001707
4.89063 1.84584 7.92346 0.036887 0.015729 0.049081
3.84391 1.43968 15.54501 -0.037416 0.012207 -0.045256
5.33828 4.79881 2.48351 0.016628 0.009870 -0.050154
5.66636 5.67604 10.26968 -0.176943 0.025019 -0.316898
7.98832 6.81285 5.89714 -0.019024 0.074218 -0.068370
8.01701 7.00685 13.75289 -0.020995 0.048937 0.010166
6.31671 7.20436 2.52549 0.008188 -0.000462 -0.032160
6.25662 8.12866 9.63391 -0.010846 0.115147 -0.055406
8.60621 9.23844 6.60336 0.005495 -0.078313 -0.065324
8.61476 9.53815 13.91035 -0.011942 0.000094 0.004649
9.53717 8.16664 4.29089 0.095676 -0.003847 -0.076013
9.06503 8.10797 11.39279 -0.881006 0.209696 1.896078
7.01990 8.89665 4.49628 -0.083156 0.053004 -0.079296
6.69472 8.85560 12.17172 -0.007557 0.014853 -0.006605
7.50172 6.09504 8.43550 0.004049 -0.017275 -0.030419
6.54373 5.58666 15.58481 0.006517 -0.022317 -0.017460
5.00684 6.67406 7.83667 -0.033160 0.014807 -0.084331
3.89073 6.02612 15.78585 -0.029544 0.078347 0.054021
5.45973 3.29236 16.41116 0.093816 0.012318 0.062886
5.30083 2.70903 13.76217 -0.002726 -0.005448 0.020764
8.11308 7.63220 16.38952 0.015077 0.020945 -0.013150
1.17711 3.56121 15.73823 0.030241 0.026004 -0.002399
1.54162 6.33950 14.56374 -0.057477 0.006842 -0.034287
7.38825 4.23400 17.82193 0.164992 -0.063872 0.077843
5.11081 5.56150 17.93751 0.108048 -0.083390 0.281027
0.94317 1.12583 2.52410 -0.000669 -0.005140 0.006121
1.88421 2.93589 1.71068 0.006953 -0.012183 0.020434
0.87289 5.99837 2.57787 -0.000372 -0.008139 0.011581
1.98471 7.71363 1.67129 0.001238 -0.009580 0.035163
5.71013 0.85173 2.54231 0.001245 -0.014636 -0.011670
6.65283 2.60701 1.68821 0.002076 -0.006491 0.025990
5.71277 5.72099 2.54868 0.005568 -0.006930 0.008950
6.70632 7.45709 1.67235 0.007995 -0.011908 0.031669
5.97839 2.26860 13.19998 -0.023665 0.021014 0.019829
0.79249 0.17844 14.48643 -0.010042 -0.001465 -0.001677
7.50706 8.38734 16.29842 0.025246 0.011385 0.030043
1.42184 2.61185 15.75920 0.008093 0.001354 0.000178
1.03272 6.02395 15.33720 -0.024991 0.004771 -0.009967
8.07972 4.90223 17.96004 0.056760 -0.030744 0.004585
5.37377 5.43569 18.86912 -0.031944 0.014844 -0.201274
3.62193 6.65144 16.47584 0.026992 -0.075164 -0.084741
-----------------------------------------------------------------------------------
total drift: -0.026085 -0.029467 0.027352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5846160420 eV
energy without entropy= -846.7336860700 energy(sigma->0) = -846.63430605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.629 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 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.951 0.469 2.043
30 0.625 0.973 0.492 2.090
31 0.622 0.953 0.472 2.047
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.997 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.990 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.977 0.010 4.227
95 1.229 3.001 0.005 4.234
96 1.247 2.976 0.011 4.234
97 1.244 2.953 0.011 4.208
98 1.247 2.956 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.956 0.011 4.211
101 1.248 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 0.153 0.006 0.000 0.159
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.15 239.31 16.12 363.57
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1095.446
User time (sec): 902.239
System time (sec): 193.207
Elapsed time (sec): 1096.178
Maximum memory used (kb): 945156.
Average memory used (kb): N/A
Minor page faults: 324009
Major page faults: 0
Voluntary context switches: 24905