iterations/neb0_image09_iter26_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 04:09:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.305 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.63 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 0.318 0.599 0.615- 39 1.62 94 1.63 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 0.841 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 0.122 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 0.657 0.653- 97 1.64 92 1.64 82 1.66 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.624 0.485 0.722- 95 1.64 101 1.65 100 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 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 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 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 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 0.375 0.688 0.561- 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 0.943 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 0.933 0.546 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 0.200 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 0.098 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.664- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.95 10 1.63
95 0.561 0.337 0.701- 30 1.61 31 1.64
96 0.544 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.757 0.434 0.760- 115 0.97 31 1.65
101 0.526 0.572 0.766- 116 0.99 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 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.501 0.766- 100 0.97
116 0.551 0.558 0.806- 101 0.99
117 0.372 0.684 0.703- 94 0.95
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
0.304631630 0.089577350 0.609475860
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341162880 0.351685870 0.537686920
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317874040 0.598857490 0.614792330
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339448360 0.841291540 0.538638340
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812076950 0.122116820 0.616746490
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831652200 0.353859240 0.536205540
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814149670 0.657346000 0.653121340
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834526450 0.856349410 0.545295640
0.964485580 0.388898260 0.650500320
0.544432530 0.217676280 0.653443910
0.624237770 0.484637120 0.721851540
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307432290 0.189475900 0.553019150
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354122800 0.442675260 0.596030890
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191639370 0.405948830 0.514761890
0.260968990 0.073721060 0.356579720
0.150941930 0.075506740 0.636826240
0.007642540 0.148162020 0.336411780
0.895719920 0.231764400 0.657705120
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374714540 0.688483320 0.560500860
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371823750 0.943255030 0.592041250
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180751430 0.867777820 0.519836310
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.933032170 0.545685080 0.677145280
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781160910 0.200256290 0.555835590
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914308340 0.430340550 0.586340190
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699727290 0.437309200 0.514776890
0.752439570 0.100971920 0.360115750
0.667518750 0.097552560 0.651775250
0.501895550 0.189427200 0.338209490
0.395148470 0.147634410 0.663353630
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823696430 0.718836860 0.587005940
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885272380 0.978774540 0.593457050
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687297580 0.908858630 0.519535130
0.769855280 0.625497020 0.360065400
0.671260610 0.572865540 0.664370270
0.513820880 0.684917630 0.334504850
0.399150880 0.619378890 0.675193560
0.561225300 0.336872910 0.700532590
0.544486800 0.277260830 0.587686020
0.831621820 0.782234870 0.699339190
0.120925390 0.364942190 0.671863500
0.159098820 0.650753130 0.621730600
0.757119550 0.433805270 0.760264520
0.525698720 0.571776110 0.766023250
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
0.613783080 0.233027870 0.563337230
0.081285060 0.018385740 0.618366310
0.770328670 0.860290980 0.695477480
0.145902220 0.267439670 0.672647730
0.106401830 0.617642510 0.654551350
0.829240280 0.501316860 0.766324350
0.551242440 0.557572820 0.806457950
0.372221890 0.684470750 0.703326650
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
0.30463163 0.08957735 0.60947586
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34116288 0.35168587 0.53768692
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31787404 0.59885749 0.61479233
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33944836 0.84129154 0.53863834
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81207695 0.12211682 0.61674649
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83165220 0.35385924 0.53620554
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81414967 0.65734600 0.65312134
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83452645 0.85634941 0.54529564
0.96448558 0.38889826 0.65050032
0.54443253 0.21767628 0.65344391
0.62423777 0.48463712 0.72185154
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30743229 0.18947590 0.55301915
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35412280 0.44267526 0.59603089
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19163937 0.40594883 0.51476189
0.26096899 0.07372106 0.35657972
0.15094193 0.07550674 0.63682624
0.00764254 0.14816202 0.33641178
0.89571992 0.23176440 0.65770512
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37471454 0.68848332 0.56050086
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37182375 0.94325503 0.59204125
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18075143 0.86777782 0.51983631
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93303217 0.54568508 0.67714528
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78116091 0.20025629 0.55583559
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91430834 0.43034055 0.58634019
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69972729 0.43730920 0.51477689
0.75243957 0.10097192 0.36011575
0.66751875 0.09755256 0.65177525
0.50189555 0.18942720 0.33820949
0.39514847 0.14763441 0.66335363
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82369643 0.71883686 0.58700594
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88527238 0.97877454 0.59345705
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68729758 0.90885863 0.51953513
0.76985528 0.62549702 0.36006540
0.67126061 0.57286554 0.66437027
0.51382088 0.68491763 0.33450485
0.39915088 0.61937889 0.67519356
0.56122530 0.33687291 0.70053259
0.54448680 0.27726083 0.58768602
0.83162182 0.78223487 0.69933919
0.12092539 0.36494219 0.67186350
0.15909882 0.65075313 0.62173060
0.75711955 0.43380527 0.76026452
0.52569872 0.57177611 0.76602325
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
0.61378308 0.23302787 0.56333723
0.08128506 0.01838574 0.61836631
0.77032867 0.86029098 0.69547748
0.14590222 0.26743967 0.67264773
0.10640183 0.61764251 0.65455135
0.82924028 0.50131686 0.76632435
0.55124244 0.55757282 0.80645795
0.37222189 0.68447075 0.70332665
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96842808 0.87287036 14.27860542
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32440027 3.42693966 12.59675710
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09746637 5.83545902 14.40315797
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30769344 8.19781398 12.61904667
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91313767 1.18994537 14.44893941
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10388517 3.44811767 12.56205181
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93333491 6.40538977 15.30111775
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13189278 8.34454268 12.77501176
9.39825613 3.78954909 15.23971334
5.30512479 2.12110733 15.30867482
6.08277259 4.72245918 16.91130689
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99571861 1.84631380 12.95595568
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45068588 4.31356939 13.96362096
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86739535 3.95569530 12.05967684
2.54296535 0.71836160 8.35383557
1.47082647 0.73576184 14.91936137
0.07447136 1.44373813 7.88134753
8.72818153 2.25838648 15.40850509
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.65133839 6.70880178 13.13123479
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62316960 9.19137885 13.87015295
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76129977 8.45590477 12.17855872
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.09176403 5.31733004 15.86394293
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61188188 1.95136137 13.02193834
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90931304 4.19337603 13.73659034
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81836663 4.26128078 12.06002825
7.33201195 0.98390270 8.43667655
6.50451631 0.95058336 15.26958199
4.89063085 1.84583925 7.92346370
3.85045314 1.43859693 15.54083657
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02636160 7.00457639 13.75218732
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62637736 9.53749233 13.90332186
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69724755 8.85620933 12.17150277
7.50171620 6.09504312 8.43549697
6.54097819 5.58218514 15.56465409
5.00683508 6.67405656 7.83667258
3.88945390 6.03542611 15.81821866
5.46875892 3.28259743 16.41185335
5.30565361 2.70171825 13.76812002
8.10358913 7.62234689 16.38389475
1.17833570 3.55611348 15.74020308
1.55030981 6.34114674 14.56570554
7.37761517 4.22713737 17.81123389
5.12257655 5.57156938 17.94614757
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
5.98089874 2.27069813 13.19768436
0.79206764 0.17915653 14.48688803
7.50632907 8.38295060 16.29342385
1.42171792 2.60601773 15.75857577
1.03681348 6.01850626 15.33461957
8.08038265 4.88499191 17.95320165
5.37148273 5.43316798 18.89343879
3.62704921 6.66970202 16.47731169
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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 1356 (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) : 0.4236001E+04 (-0.2386219E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -76259.92747253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86640614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01516423
eigenvalues EBANDS = -1929.91947642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.00089478 eV
energy without entropy = 4235.98573056 energy(sigma->0) = 4235.99584004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662487E+04 (-0.4562035E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -76259.92747253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86640614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290253
eigenvalues EBANDS = -6592.40436937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.48625986 eV
energy without entropy = -426.49916239 energy(sigma->0) = -426.49056070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163041E+03 (-0.5141039E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -76259.92747253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86640614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17698300
eigenvalues EBANDS = -7108.87250391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79031393 eV
energy without entropy = -942.96729693 energy(sigma->0) = -942.84930827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238068E+02 (-0.1233508E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -76259.92747253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86640614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18278657
eigenvalues EBANDS = -7121.25899154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17099799 eV
energy without entropy = -955.35378456 energy(sigma->0) = -955.23192685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4075043E+00 (-0.4069561E+00)
number of electron 560.0000426 magnetization
augmentation part 51.8762788 magnetization
Broyden mixing:
rms(total) = 0.81219E+01 rms(broyden)= 0.81163E+01
rms(prec ) = 0.84345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -76259.92747253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86640614
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18237237
eigenvalues EBANDS = -7121.66608161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57850226 eV
energy without entropy = -955.76087463 energy(sigma->0) = -955.63929305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079649E+03 (-0.4711395E+02)
number of electron 560.0000351 magnetization
augmentation part 42.2380546 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -77585.37409740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.70051899
PAW double counting = 45887.92234454 -45491.27825960
entropy T*S EENTRO = 0.06728716
eigenvalues EBANDS = -5748.27490165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61358001 eV
energy without entropy = -847.68086717 energy(sigma->0) = -847.63600906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5763027E+00 (-0.1473153E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5550003 magnetization
Broyden mixing:
rms(total) = 0.14771E+01 rms(broyden)= 0.14769E+01
rms(prec ) = 0.15076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.2840 1.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -77803.99058838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.83650885
PAW double counting = 65486.13511165 -65089.16625117
entropy T*S EENTRO = 0.11045255
eigenvalues EBANDS = -5540.58603876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03727730 eV
energy without entropy = -847.14772986 energy(sigma->0) = -847.07409482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.3338819E+00 (-0.1866260E+00)
number of electron 560.0000355 magnetization
augmentation part 41.7693737 magnetization
Broyden mixing:
rms(total) = 0.60831E+00 rms(broyden)= 0.60823E+00
rms(prec ) = 0.62709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
1.0701 1.0701 2.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -77918.84301076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87439864
PAW double counting = 75805.38881287 -75408.44730936
entropy T*S EENTRO = 0.04658406
eigenvalues EBANDS = -5429.34639877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70339536 eV
energy without entropy = -846.74997942 energy(sigma->0) = -846.71892338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9606534E-01 (-0.7008090E-01)
number of electron 560.0000354 magnetization
augmentation part 41.7013725 magnetization
Broyden mixing:
rms(total) = 0.13767E+00 rms(broyden)= 0.13750E+00
rms(prec ) = 0.15185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.4688 1.1367 1.1367 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78037.56125373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02795342
PAW double counting = 82854.74232419 -82458.35270271
entropy T*S EENTRO = 0.05952581
eigenvalues EBANDS = -5315.14670495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60733002 eV
energy without entropy = -846.66685583 energy(sigma->0) = -846.62717195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.8403548E-02 (-0.1531108E-01)
number of electron 560.0000354 magnetization
augmentation part 41.6656634 magnetization
Broyden mixing:
rms(total) = 0.12277E+00 rms(broyden)= 0.12235E+00
rms(prec ) = 0.13847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.4976 1.2627 1.0712 0.7835 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78067.02701030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04193909
PAW double counting = 83163.74323512 -82767.37005066
entropy T*S EENTRO = 0.08038489
eigenvalues EBANDS = -5286.69095256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59892647 eV
energy without entropy = -846.67931136 energy(sigma->0) = -846.62572143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.2320704E-01 (-0.5089064E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6624683 magnetization
Broyden mixing:
rms(total) = 0.91124E-01 rms(broyden)= 0.90493E-01
rms(prec ) = 0.10989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.5070 1.6054 0.9970 0.9446 0.9446 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78077.55478618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19559627
PAW double counting = 83065.93051502 -82669.52022621
entropy T*S EENTRO = 0.11359517
eigenvalues EBANDS = -5276.36394146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57571942 eV
energy without entropy = -846.68931460 energy(sigma->0) = -846.61358448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) : 0.1745201E-01 (-0.1064847E-01)
number of electron 560.0000352 magnetization
augmentation part 41.6655985 magnetization
Broyden mixing:
rms(total) = 0.99914E-01 rms(broyden)= 0.99362E-01
rms(prec ) = 0.11549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.5467 1.4441 1.0538 0.9957 0.9957 0.3355 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78087.22246647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31836870
PAW double counting = 82814.23154363 -82417.76249668
entropy T*S EENTRO = 0.13096685
eigenvalues EBANDS = -5266.87771140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55826742 eV
energy without entropy = -846.68923427 energy(sigma->0) = -846.60192304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.4315548E-02 (-0.5100041E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6659844 magnetization
Broyden mixing:
rms(total) = 0.55732E-01 rms(broyden)= 0.55019E-01
rms(prec ) = 0.76057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
2.5495 1.8778 1.0395 1.0395 1.0093 0.7342 0.3220 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78094.88498353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39680648
PAW double counting = 82823.94115056 -82427.45717677
entropy T*S EENTRO = 0.13205645
eigenvalues EBANDS = -5259.30533302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55395187 eV
energy without entropy = -846.68600832 energy(sigma->0) = -846.59797069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4493403E-02 (-0.8578470E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6667579 magnetization
Broyden mixing:
rms(total) = 0.76991E-01 rms(broyden)= 0.76444E-01
rms(prec ) = 0.93272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
2.5686 1.6686 1.1214 1.1214 1.0559 0.6242 0.3835 0.3415 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78106.99681701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50863312
PAW double counting = 82604.12306437 -82207.59161076
entropy T*S EENTRO = 0.13766285
eigenvalues EBANDS = -5247.35391899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54945847 eV
energy without entropy = -846.68712132 energy(sigma->0) = -846.59534608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.6989441E-02 (-0.2153536E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6642267 magnetization
Broyden mixing:
rms(total) = 0.25172E-01 rms(broyden)= 0.24757E-01
rms(prec ) = 0.35516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
2.4659 2.4659 1.0679 1.0679 1.0366 1.0366 0.5241 0.3932 0.3932 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78110.23176468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53130912
PAW double counting = 82620.30781352 -82223.77496987
entropy T*S EENTRO = 0.13885704
eigenvalues EBANDS = -5244.13724211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54246902 eV
energy without entropy = -846.68132606 energy(sigma->0) = -846.58875470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2200051E-02 (-0.2231713E-02)
number of electron 560.0000352 magnetization
augmentation part 41.6636196 magnetization
Broyden mixing:
rms(total) = 0.50510E-01 rms(broyden)= 0.50296E-01
rms(prec ) = 0.66670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.5586 2.4333 1.1460 1.1460 1.0349 1.0349 0.8177 0.4395 0.3821 0.3821
0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78125.46740291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62043363
PAW double counting = 82421.92399702 -82025.34564999
entropy T*S EENTRO = 0.14367764
eigenvalues EBANDS = -5229.04325243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54466908 eV
energy without entropy = -846.68834672 energy(sigma->0) = -846.59256162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3053828E-02 (-0.8778818E-03)
number of electron 560.0000352 magnetization
augmentation part 41.6632568 magnetization
Broyden mixing:
rms(total) = 0.22463E-01 rms(broyden)= 0.22319E-01
rms(prec ) = 0.30751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.6855 2.4599 1.2841 1.2841 1.0816 1.0816 0.9088 0.5014 0.5014 0.3763
0.3763 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78132.32304598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64754769
PAW double counting = 82408.42336884 -82011.83318695
entropy T*S EENTRO = 0.14404197
eigenvalues EBANDS = -5222.22386876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54161525 eV
energy without entropy = -846.68565722 energy(sigma->0) = -846.58962924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1324992E-02 (-0.4406319E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6640027 magnetization
Broyden mixing:
rms(total) = 0.15048E-01 rms(broyden)= 0.14923E-01
rms(prec ) = 0.19669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
2.7487 2.5511 1.3645 1.3645 1.0910 1.0910 0.9135 0.9135 0.4711 0.4711
0.3761 0.3761 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78139.90344066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67230557
PAW double counting = 82394.06376810 -81997.46252185
entropy T*S EENTRO = 0.14510850
eigenvalues EBANDS = -5214.68168785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54294024 eV
energy without entropy = -846.68804874 energy(sigma->0) = -846.59130974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.2170504E-02 (-0.2489964E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6634724 magnetization
Broyden mixing:
rms(total) = 0.11303E-01 rms(broyden)= 0.11259E-01
rms(prec ) = 0.16351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
3.2749 2.6022 1.5748 1.5748 1.1586 1.1586 0.9606 0.9606 0.5785 0.4831
0.4831 0.3699 0.3699 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78146.65051036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69596840
PAW double counting = 82393.43015859 -81996.82554590
entropy T*S EENTRO = 0.14662813
eigenvalues EBANDS = -5207.96533757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54511074 eV
energy without entropy = -846.69173887 energy(sigma->0) = -846.59398679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3793012E-02 (-0.1702140E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6626935 magnetization
Broyden mixing:
rms(total) = 0.12210E-01 rms(broyden)= 0.12195E-01
rms(prec ) = 0.15239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
3.7245 2.5913 1.9178 1.1650 1.1650 1.0873 1.0873 1.1068 0.7403 0.7403
0.4590 0.4590 0.3685 0.3685 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78155.34095703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72336302
PAW double counting = 82398.29700293 -82001.68829517
entropy T*S EENTRO = 0.14725049
eigenvalues EBANDS = -5199.31079595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54890376 eV
energy without entropy = -846.69615425 energy(sigma->0) = -846.59798725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.1932214E-02 (-0.1616187E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6629709 magnetization
Broyden mixing:
rms(total) = 0.83762E-02 rms(broyden)= 0.82460E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
3.9304 2.5799 1.9548 1.2933 1.2933 1.0753 1.0753 1.0855 0.7789 0.6226
0.6226 0.4647 0.4647 0.3706 0.3706 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78159.18847020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72885965
PAW double counting = 82419.79649126 -82023.18883885
entropy T*S EENTRO = 0.14736228
eigenvalues EBANDS = -5195.46976807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55083597 eV
energy without entropy = -846.69819825 energy(sigma->0) = -846.59995673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1174048E-02 (-0.5464537E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6630946 magnetization
Broyden mixing:
rms(total) = 0.55240E-02 rms(broyden)= 0.55178E-02
rms(prec ) = 0.67285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
4.6082 2.5901 1.9562 1.5371 1.5371 1.0551 1.0551 1.0399 0.9499 0.6917
0.6917 0.5934 0.4685 0.4685 0.3699 0.3699 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78161.37348335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73504493
PAW double counting = 82427.14588390 -82030.53972748
entropy T*S EENTRO = 0.14795379
eigenvalues EBANDS = -5193.29120976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55201002 eV
energy without entropy = -846.69996380 energy(sigma->0) = -846.60132795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1570169E-02 (-0.2997235E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6623867 magnetization
Broyden mixing:
rms(total) = 0.30819E-02 rms(broyden)= 0.30266E-02
rms(prec ) = 0.43756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
5.4844 2.6718 2.4598 1.4077 1.4077 1.0660 1.0660 1.0583 1.0359 1.0359
0.6919 0.6919 0.5648 0.4705 0.4705 0.3701 0.3701 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78163.94870536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74236903
PAW double counting = 82436.67472128 -82040.07158967
entropy T*S EENTRO = 0.14807012
eigenvalues EBANDS = -5190.72197354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55358019 eV
energy without entropy = -846.70165030 energy(sigma->0) = -846.60293689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.8295898E-03 (-0.1323775E-04)
number of electron 560.0000353 magnetization
augmentation part 41.6622260 magnetization
Broyden mixing:
rms(total) = 0.19562E-02 rms(broyden)= 0.19516E-02
rms(prec ) = 0.24303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
6.0645 2.8265 2.5541 1.5430 1.5430 1.2888 1.0437 1.0437 1.0036 1.0036
0.8947 0.6851 0.6851 0.5550 0.4705 0.4705 0.3701 0.3701 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78165.18524943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74124624
PAW double counting = 82449.44976898 -82052.84907000
entropy T*S EENTRO = 0.14793317
eigenvalues EBANDS = -5189.48256669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55440978 eV
energy without entropy = -846.70234295 energy(sigma->0) = -846.60372083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.3912937E-03 (-0.6321790E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6624378 magnetization
Broyden mixing:
rms(total) = 0.13684E-02 rms(broyden)= 0.13521E-02
rms(prec ) = 0.17117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
6.5882 2.9817 2.4258 1.8961 1.4459 1.4459 1.1206 1.1206 1.0439 1.0439
0.8562 0.8562 0.7060 0.7060 0.5437 0.4702 0.4702 0.3701 0.3701 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78165.68671050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73974968
PAW double counting = 82452.39825099 -82055.79798371
entropy T*S EENTRO = 0.14782214
eigenvalues EBANDS = -5188.97945763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55480107 eV
energy without entropy = -846.70262321 energy(sigma->0) = -846.60407512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2205870E-03 (-0.2690934E-05)
number of electron 560.0000353 magnetization
augmentation part 41.6623840 magnetization
Broyden mixing:
rms(total) = 0.57448E-03 rms(broyden)= 0.57184E-03
rms(prec ) = 0.72855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
7.3989 2.9658 2.5329 2.3503 1.4133 1.4133 1.1635 1.1635 1.0542 1.0542
0.9149 0.9149 0.9057 0.7103 0.7103 0.5428 0.4702 0.4702 0.3701 0.3701
0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78165.96794144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73995213
PAW double counting = 82448.63044321 -82052.03024543
entropy T*S EENTRO = 0.14788679
eigenvalues EBANDS = -5188.69864487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55502166 eV
energy without entropy = -846.70290845 energy(sigma->0) = -846.60431725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1055326E-03 (-0.6871515E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6624205 magnetization
Broyden mixing:
rms(total) = 0.48823E-03 rms(broyden)= 0.48526E-03
rms(prec ) = 0.65336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
7.6461 3.4142 2.6065 2.2157 1.5463 1.4015 1.4015 1.0703 1.0703 1.1090
1.1090 0.8609 0.8609 0.8496 0.7107 0.7107 0.5425 0.4702 0.4702 0.3701
0.3701 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78166.07967012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73987239
PAW double counting = 82447.51009566 -82050.90959597
entropy T*S EENTRO = 0.14782272
eigenvalues EBANDS = -5188.58717983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55512719 eV
energy without entropy = -846.70294991 energy(sigma->0) = -846.60440143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5358492E-04 (-0.4682758E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6624297 magnetization
Broyden mixing:
rms(total) = 0.23845E-03 rms(broyden)= 0.23513E-03
rms(prec ) = 0.29570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
7.8287 3.6291 2.5562 2.5107 1.9212 1.3678 1.3678 1.0902 1.0902 1.0967
1.0967 1.0005 1.0005 0.8308 0.8308 0.7108 0.7108 0.5426 0.4702 0.4702
0.3701 0.3701 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78166.06335126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73946293
PAW double counting = 82447.60073334 -82051.00016631
entropy T*S EENTRO = 0.14773651
eigenvalues EBANDS = -5188.60312396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55518077 eV
energy without entropy = -846.70291729 energy(sigma->0) = -846.60442628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2045744E-04 (-0.3021570E-06)
number of electron 560.0000353 magnetization
augmentation part 41.6624493 magnetization
Broyden mixing:
rms(total) = 0.21086E-03 rms(broyden)= 0.21017E-03
rms(prec ) = 0.25534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
7.8044 3.9665 2.5020 2.3920 2.3920 1.3968 1.3968 0.9966 0.9966 1.0913
1.0913 1.0520 1.0520 0.8521 0.8521 0.7135 0.7135 0.7750 0.5426 0.4702
0.4702 0.3701 0.3701 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78166.06875350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73955462
PAW double counting = 82447.11285473 -82050.51206426
entropy T*S EENTRO = 0.14770244
eigenvalues EBANDS = -5188.59802323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55520123 eV
energy without entropy = -846.70290367 energy(sigma->0) = -846.60443538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6161885E-05 (-0.9437160E-07)
number of electron 560.0000353 magnetization
augmentation part 41.6624493 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.90635696
-Hartree energ DENC = -78166.05406248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73956026
PAW double counting = 82447.07233696 -82050.47153724
entropy T*S EENTRO = 0.14767769
eigenvalues EBANDS = -5188.61271054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55520739 eV
energy without entropy = -846.70288509 energy(sigma->0) = -846.60443329
--------------------------------------------------------------------------------------------------------
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 -90.0902 2 -90.1065 3 -90.1400 4 -89.9162 5 -89.9745
6 -90.1015 7 -90.2872 8 -90.0423 9 -90.0626 10 -89.6657
11 -89.9156 12 -90.2240 13 -90.0994 14 -90.0200 15 -90.2154
16 -90.0665 17 -90.9539 18 -89.9202 19 -90.1802 20 -90.0696
21 -90.2416 22 -90.0128 23 -89.9943 24 -90.5060 25 -89.9210
26 -90.3431 27 -90.0808 28 -91.0633 29 -90.6429 30 -90.3733
31 -90.1503 32 -75.4695 33 -76.0890 34 -75.9814 35 -76.0222
36 -76.4653 37 -75.9352 38 -75.9770 39 -75.6761 40 -75.9819
41 -76.1131 42 -76.0033 43 -75.7275 44 -75.9666 45 -76.2387
46 -75.9402 47 -76.4645 48 -75.4524 49 -75.9385 50 -75.9373
51 -75.8280 52 -76.4522 53 -76.0506 54 -75.9938 55 -76.1094
56 -75.9896 57 -76.1022 58 -75.9995 59 -76.1540 60 -75.9365
61 -75.9061 62 -76.3222 63 -75.4587 64 -76.2580 65 -75.9429
66 -76.6900 67 -76.4987 68 -76.1974 69 -75.9439 70 -76.3843
71 -76.0017 72 -76.1877 73 -75.9953 74 -76.3351 75 -76.0093
76 -76.5149 77 -76.0591 78 -76.1773 79 -75.4571 80 -75.8795
81 -75.9248 82 -76.3830 83 -76.5034 84 -75.9919 85 -75.9726
86 -76.7315 87 -76.0115 88 -76.3236 89 -76.0077 90 -76.2396
91 -75.9470 92 -76.0093 93 -75.9610 94 -75.8001 95 -76.2033
96 -76.1837 97 -76.1346 98 -76.1432 99 -75.7306 100 -75.7931
101 -75.9739 102 -38.9500 103 -40.6970 104 -38.9634 105 -40.6758
106 -38.9326 107 -40.7246 108 -38.9512 109 -40.7304 110 -40.1912
111 -40.2089 112 -40.4107 113 -39.9891 114 -39.7435 115 -40.0960
116 -40.0945 117 -40.2947
E-fermi : -2.2998 XC(G=0): -6.1313 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1916 2.00000
2 -21.6774 2.00000
3 -21.6146 2.00000
4 -21.5202 2.00000
5 -21.4883 2.00000
6 -21.3753 2.00000
7 -21.3667 2.00000
8 -21.3418 2.00000
9 -21.3111 2.00000
10 -21.2712 2.00000
11 -21.2635 2.00000
12 -21.2464 2.00000
13 -21.1680 2.00000
14 -21.1050 2.00000
15 -21.0035 2.00000
16 -20.9610 2.00000
17 -20.9113 2.00000
18 -20.9001 2.00000
19 -20.8113 2.00000
20 -20.7953 2.00000
21 -20.7663 2.00000
22 -20.7598 2.00000
23 -20.7446 2.00000
24 -20.6857 2.00000
25 -20.5820 2.00000
26 -20.5111 2.00000
27 -20.4427 2.00000
28 -20.4034 2.00000
29 -20.3386 2.00000
30 -20.3190 2.00000
31 -20.3041 2.00000
32 -20.2718 2.00000
33 -20.2316 2.00000
34 -20.1729 2.00000
35 -20.1293 2.00000
36 -20.1118 2.00000
37 -20.0825 2.00000
38 -20.0737 2.00000
39 -20.0488 2.00000
40 -20.0199 2.00000
41 -19.9997 2.00000
42 -19.9428 2.00000
43 -19.9217 2.00000
44 -19.8985 2.00000
45 -19.8665 2.00000
46 -19.8422 2.00000
47 -19.8188 2.00000
48 -19.8038 2.00000
49 -19.7897 2.00000
50 -19.7425 2.00000
51 -19.7273 2.00000
52 -19.7213 2.00000
53 -19.6995 2.00000
54 -19.6808 2.00000
55 -19.6642 2.00000
56 -19.6607 2.00000
57 -19.6538 2.00000
58 -19.6447 2.00000
59 -19.6323 2.00000
60 -19.6316 2.00000
61 -19.6224 2.00000
62 -19.6138 2.00000
63 -19.6102 2.00000
64 -19.5919 2.00000
65 -19.5781 2.00000
66 -19.5630 2.00000
67 -19.5476 2.00000
68 -19.5426 2.00000
69 -19.5400 2.00000
70 -19.4136 2.00000
71 -11.5261 2.00000
72 -11.0912 2.00000
73 -11.0034 2.00000
74 -10.7588 2.00000
75 -10.7402 2.00000
76 -10.7088 2.00000
77 -10.6886 2.00000
78 -10.6500 2.00000
79 -10.6177 2.00000
80 -10.4724 2.00000
81 -10.3227 2.00000
82 -9.9621 2.00000
83 -9.9467 2.00000
84 -9.8830 2.00000
85 -9.7720 2.00000
86 -9.7594 2.00000
87 -9.7405 2.00000
88 -9.6813 2.00000
89 -9.6730 2.00000
90 -9.5725 2.00000
91 -9.5530 2.00000
92 -9.2390 2.00000
93 -9.0086 2.00000
94 -8.8953 2.00000
95 -8.8619 2.00000
96 -8.7918 2.00000
97 -8.7352 2.00000
98 -8.7179 2.00000
99 -8.6161 2.00000
100 -8.5660 2.00000
101 -8.5376 2.00000
102 -8.4964 2.00000
103 -8.4121 2.00000
104 -8.3489 2.00000
105 -8.2910 2.00000
106 -8.2252 2.00000
107 -8.1635 2.00000
108 -8.1105 2.00000
109 -8.0248 2.00000
110 -8.0135 2.00000
111 -8.0036 2.00000
112 -7.9827 2.00000
113 -7.8962 2.00000
114 -7.8752 2.00000
115 -7.8686 2.00000
116 -7.8275 2.00000
117 -7.8114 2.00000
118 -7.7949 2.00000
119 -7.7442 2.00000
120 -7.7134 2.00000
121 -7.6876 2.00000
122 -7.6422 2.00000
123 -7.6356 2.00000
124 -7.5980 2.00000
125 -7.5508 2.00000
126 -7.5256 2.00000
127 -7.5067 2.00000
128 -7.4698 2.00000
129 -7.4548 2.00000
130 -7.4448 2.00000
131 -7.3962 2.00000
132 -7.3889 2.00000
133 -7.3370 2.00000
134 -7.3253 2.00000
135 -7.3226 2.00000
136 -7.2307 2.00000
137 -7.1838 2.00000
138 -7.1663 2.00000
139 -6.9444 2.00000
140 -6.8440 2.00000
141 -6.7087 2.00000
142 -6.3436 2.00000
143 -6.0565 2.00000
144 -5.8088 2.00000
145 -5.7347 2.00000
146 -5.6570 2.00000
147 -5.6526 2.00000
148 -5.5784 2.00000
149 -5.4976 2.00000
150 -5.4667 2.00000
151 -5.4166 2.00000
152 -5.4006 2.00000
153 -5.3783 2.00000
154 -5.3440 2.00000
155 -5.3274 2.00000
156 -5.2847 2.00000
157 -5.2649 2.00000
158 -5.2620 2.00000
159 -5.2373 2.00000
160 -5.2100 2.00000
161 -5.1837 2.00000
162 -5.1478 2.00000
163 -5.1291 2.00000
164 -5.1177 2.00000
165 -5.1016 2.00000
166 -5.0819 2.00000
167 -5.0298 2.00000
168 -4.9854 2.00000
169 -4.9526 2.00000
170 -4.9233 2.00000
171 -4.9016 2.00000
172 -4.8787 2.00000
173 -4.8715 2.00000
174 -4.8323 2.00000
175 -4.8185 2.00000
176 -4.8027 2.00000
177 -4.7764 2.00000
178 -4.7490 2.00000
179 -4.7042 2.00000
180 -4.6915 2.00000
181 -4.6641 2.00000
182 -4.6375 2.00000
183 -4.6290 2.00000
184 -4.6211 2.00000
185 -4.5761 2.00000
186 -4.5543 2.00000
187 -4.5398 2.00000
188 -4.5300 2.00000
189 -4.5273 2.00000
190 -4.5081 2.00000
191 -4.4918 2.00000
192 -4.4369 2.00000
193 -4.4252 2.00000
194 -4.4034 2.00000
195 -4.3936 2.00000
196 -4.3881 2.00000
197 -4.3374 2.00000
198 -4.3284 2.00000
199 -4.3213 2.00000
200 -4.2712 2.00000
201 -4.2396 2.00000
202 -4.1979 2.00000
203 -4.1731 2.00000
204 -4.1527 2.00000
205 -4.1382 2.00000
206 -4.1195 2.00000
207 -4.1023 2.00000
208 -4.0735 2.00000
209 -4.0555 2.00000
210 -4.0336 2.00000
211 -4.0246 2.00000
212 -4.0088 2.00000
213 -3.9696 2.00000
214 -3.8977 2.00000
215 -3.8760 2.00000
216 -3.8571 2.00000
217 -3.8317 2.00000
218 -3.8029 2.00000
219 -3.7740 2.00000
220 -3.7647 2.00000
221 -3.7532 2.00000
222 -3.7260 2.00000
223 -3.7094 2.00000
224 -3.6846 2.00000
225 -3.6524 2.00000
226 -3.6182 2.00000
227 -3.6054 2.00000
228 -3.5835 2.00000
229 -3.5795 2.00000
230 -3.5667 2.00000
231 -3.5539 2.00000
232 -3.5419 2.00000
233 -3.5349 2.00000
234 -3.4842 2.00000
235 -3.4695 2.00000
236 -3.4170 2.00000
237 -3.4073 2.00000
238 -3.3983 2.00000
239 -3.3742 2.00000
240 -3.3615 2.00000
241 -3.3544 2.00000
242 -3.3104 2.00000
243 -3.2896 2.00000
244 -3.2718 2.00000
245 -3.2389 2.00000
246 -3.2030 2.00000
247 -3.1830 2.00000
248 -3.1627 2.00000
249 -3.1500 2.00000
250 -3.1441 2.00000
251 -3.1158 2.00000
252 -3.1066 2.00000
253 -3.0754 2.00000
254 -3.0455 2.00000
255 -3.0241 2.00000
256 -3.0002 2.00001
257 -2.9911 2.00001
258 -2.9571 2.00003
259 -2.9535 2.00004
260 -2.9366 2.00006
261 -2.9298 2.00008
262 -2.8952 2.00021
263 -2.8777 2.00034
264 -2.8575 2.00058
265 -2.8466 2.00077
266 -2.8101 2.00184
267 -2.7545 2.00600
268 -2.7405 2.00786
269 -2.6911 2.01838
270 -2.6663 2.02645
271 -2.6548 2.03083
272 -2.6005 2.05500
273 -2.5457 2.07091
274 -2.5376 2.07049
275 -2.5008 2.05126
276 -2.4882 2.03601
277 -2.4518 1.95799
278 -2.4232 1.85458
279 -2.3988 1.73421
280 -2.3905 1.68686
281 2.7044 -0.00000
282 3.1122 0.00000
283 3.6470 0.00000
284 4.0393 0.00000
285 4.3670 0.00000
286 4.3846 0.00000
287 4.4730 0.00000
288 4.5784 0.00000
289 4.6687 0.00000
290 4.8652 0.00000
291 5.0054 0.00000
292 5.0475 0.00000
293 5.0999 0.00000
294 5.2575 0.00000
295 5.2971 0.00000
296 5.3492 0.00000
297 5.3975 0.00000
298 5.4528 0.00000
299 5.5061 0.00000
300 5.5648 0.00000
301 5.5767 0.00000
302 5.7371 0.00000
303 5.7847 0.00000
304 5.8229 0.00000
305 5.8854 0.00000
306 5.9519 0.00000
307 6.0203 0.00000
308 6.1294 0.00000
309 6.1472 0.00000
310 6.2307 0.00000
311 6.2387 0.00000
312 6.2807 0.00000
313 6.3278 0.00000
314 6.3790 0.00000
315 6.4224 0.00000
316 6.4396 0.00000
317 6.4723 0.00000
318 6.5011 0.00000
319 6.5470 0.00000
320 6.5740 0.00000
321 6.6135 0.00000
322 6.6209 0.00000
323 6.6430 0.00000
324 6.7081 0.00000
325 6.7318 0.00000
326 6.7841 0.00000
327 6.7972 0.00000
328 6.8270 0.00000
329 6.8619 0.00000
330 6.8874 0.00000
331 6.9247 0.00000
332 6.9453 0.00000
333 6.9663 0.00000
334 7.0034 0.00000
335 7.0245 0.00000
336 7.0763 0.00000
337 7.1063 0.00000
338 7.1262 0.00000
339 7.1516 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1728 2.00000
2 -21.7096 2.00000
3 -21.5839 2.00000
4 -21.5231 2.00000
5 -21.4545 2.00000
6 -21.4368 2.00000
7 -21.4059 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57548.99397 57706.76821-69103.04484 14.95906 290.36717 -217.14136
Hartree 67686.24946 67431.75157-56951.98861 30.81215 284.05662 -100.93781
E(xc) -2611.17477 -2609.03894 -2610.85789 0.89573 -0.09266 -0.48987
Local ************************118161.61951 -21.41055 -576.37685 277.20199
n-local -802.28964 -794.51472 -778.11867 -9.21208 -1.28085 -2.23401
augment 337.24224 330.56572 328.85530 -0.43663 0.32016 2.72964
Kinetic 10564.22372 10457.36933 10427.51497 -9.15849 3.99650 40.99435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4780511 -25.3721306 -42.4230439 6.4491975 0.9900833 0.1229378
in kB -11.1479369 -18.2740648 -30.5548426 4.6449805 0.7130992 0.0885449
external PRESSURE = -19.9922814 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.534E-03 -.976E-03 0.321E-02
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-.954E-01 0.700E+02 0.696E+03 0.515E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.342E+01 0.679E-03 -.130E-02 0.112E-02
0.685E+01 0.604E+02 -.124E+03 -.110E+02 -.761E+02 0.110E+03 0.535E+01 0.154E+02 0.123E+02 0.347E-03 0.348E-03 0.387E-02
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.183E-03 -.534E-04 0.226E-02
-.200E+01 -.146E+03 -.321E+03 -.520E+01 0.167E+03 0.335E+03 0.718E+01 -.211E+02 -.140E+02 -.593E-03 -.205E-03 0.316E-02
-.307E+02 0.588E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.100E-02 -.505E-05 0.419E-02
0.216E+02 0.222E+03 -.891E+03 -.282E+02 -.246E+03 0.905E+03 0.660E+01 0.243E+02 -.143E+02 -.372E-03 0.639E-03 -.471E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.338E+01 -.163E+02 0.894E+01 -.214E-03 -.135E-03 0.393E-02
0.821E+02 0.120E+03 -.992E+03 -.947E+02 -.123E+03 0.102E+04 0.125E+02 0.283E+01 -.289E+02 -.160E-04 0.880E-03 -.136E-02
0.712E+02 -.475E+02 0.905E+03 -.933E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.410E-03 0.215E-03 -.131E-02
0.450E+02 -.571E+02 -.112E+03 -.562E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.430E-03 -.283E-03 0.413E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.356E-03 0.699E-03 0.262E-02
0.751E+01 0.261E+01 -.490E+03 -.799E+01 -.171E+02 0.479E+03 0.432E+00 0.146E+02 0.107E+02 0.406E-04 -.630E-03 0.202E-02
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-.603E+02 -.362E+02 0.814E+02 0.753E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.770E-03 0.355E-03 0.391E-02
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0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.778E-03 0.720E-03 0.577E-03
0.469E+02 0.643E+02 -.178E+03 -.607E+02 -.774E+02 0.163E+03 0.130E+02 0.134E+02 0.175E+02 -.156E-03 -.311E-04 0.375E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.210E-03 0.427E-03 0.181E-02
0.280E+02 0.174E+02 -.388E+03 -.382E+02 -.108E+02 0.400E+03 0.101E+02 -.667E+01 -.121E+02 -.537E-03 0.682E-04 0.271E-02
-.359E+02 0.231E+02 0.128E+03 0.456E+02 -.305E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.103E-02 -.622E-06 0.438E-02
0.864E+02 -.111E+03 -.649E+03 -.106E+03 0.111E+03 0.629E+03 0.196E+02 -.384E-01 0.198E+02 -.131E-02 -.219E-03 0.294E-03
-.233E+02 -.525E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.321E-03 0.371E-03 0.380E-02
0.288E+02 -.120E+03 -.862E+03 -.194E+01 0.961E+02 0.863E+03 -.268E+02 0.229E+02 -.155E+01 0.721E-04 -.458E-03 -.162E-02
0.854E+02 0.910E+02 -.920E+03 -.947E+02 -.942E+02 0.934E+03 0.935E+01 0.340E+01 -.140E+02 -.725E-04 0.149E-02 -.136E-02
0.154E+02 -.234E+02 -.507E+03 -.362E+02 0.498E+02 0.501E+03 0.208E+02 -.263E+02 0.657E+01 -.932E-03 0.894E-03 0.139E-02
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0.748E+02 -.145E+03 -.681E+03 -.864E+02 0.167E+03 0.655E+03 0.115E+02 -.225E+02 0.266E+02 0.162E-02 -.157E-02 0.855E-03
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0.146E+03 -.138E+03 -.851E+03 -.175E+03 0.160E+03 0.835E+03 0.290E+02 -.221E+02 0.164E+02 -.604E-03 -.776E-03 -.419E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.237E-03 0.552E-03 -.200E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.952E-04 0.184E-03 -.313E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.906E-04 0.311E-03 -.171E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.119E-03 -.241E-03 -.468E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 0.199E-03 0.757E-03 -.913E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.103E-03 0.122E-03 -.387E-03
-.272E+02 0.392E+02 -.274E+02 0.325E+02 -.425E+02 0.227E+02 -.526E+01 0.331E+01 0.472E+01 -.186E-03 0.127E-03 0.365E-03
0.450E+02 0.541E+02 -.944E+02 -.507E+02 -.587E+02 0.910E+02 0.574E+01 0.462E+01 0.340E+01 0.141E-03 0.420E-04 0.100E-03
0.486E+02 -.749E+02 -.146E+03 -.537E+02 0.816E+02 0.145E+03 0.501E+01 -.661E+01 0.541E+00 -.168E-04 -.165E-03 -.227E-03
-.257E+02 0.743E+02 -.159E+03 0.278E+02 -.820E+02 0.160E+03 -.218E+01 0.779E+01 -.268E+00 0.774E-04 0.166E-03 -.173E-03
0.242E+02 -.513E+01 -.192E+03 -.287E+02 0.266E+01 0.198E+03 0.439E+01 0.251E+01 -.625E+01 0.600E-03 0.111E-03 -.666E-03
-.763E+02 -.527E+02 -.163E+03 0.824E+02 0.580E+02 0.164E+03 -.611E+01 -.539E+01 -.129E+01 -.306E-03 -.290E-03 -.565E-03
-.408E+01 -.235E+01 -.194E+03 0.572E+01 0.147E+01 0.200E+03 -.176E+01 0.933E+00 -.751E+01 -.338E-04 -.927E-04 -.884E-03
0.355E+02 -.808E+02 -.202E+03 -.380E+02 0.872E+02 0.209E+03 0.225E+01 -.586E+01 -.639E+01 0.124E-03 -.651E-03 -.867E-03
-----------------------------------------------------------------------------------------------
-.929E+02 -.848E+02 0.469E+02 0.355E-13 0.526E-12 0.199E-12 0.928E+02 0.848E+02 -.470E+02 -.825E-03 0.331E-02 0.168E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031888 0.039157 0.022661
3.58065 1.22216 7.20237 -0.060921 -0.052824 0.027992
2.96843 0.87287 14.27861 -0.078033 0.036651 0.014002
0.91763 3.88766 3.51309 -0.026805 -0.006720 0.094401
0.84938 3.73618 10.84339 -0.090584 0.287059 -0.520449
3.36384 3.62790 5.36278 0.018368 0.006464 0.072491
3.32440 3.42694 12.59676 -0.019831 -0.006255 -0.107785
1.19462 6.16473 8.95528 -0.033344 -0.128627 0.100795
3.63807 6.09720 7.19090 0.020187 0.016329 0.107987
3.09747 5.83546 14.40316 0.117817 0.050569 0.055237
1.04515 8.74535 3.44062 0.019612 -0.005246 0.101186
0.79931 8.55019 10.86674 0.246101 -0.077267 -0.045827
3.44327 8.50887 5.35962 -0.006129 -0.041284 0.103313
3.30769 8.19781 12.61905 0.000560 -0.045737 0.066160
6.02722 1.70194 9.06670 0.056468 -0.087444 -0.223653
8.41137 0.97806 7.22696 0.071283 0.003507 0.008426
7.91314 1.18995 14.44894 0.041237 0.080112 0.018635
5.75312 3.60997 3.48643 0.012333 0.017427 0.094263
5.78579 4.15253 10.80634 -0.177034 0.867440 -0.290568
8.19149 3.40094 5.38287 0.025140 0.006421 0.092736
8.10389 3.44812 12.56205 -0.012759 -0.009028 0.018671
6.09912 6.62892 9.02959 -0.058932 -0.060788 0.116457
8.47371 5.90592 7.15372 -0.004030 0.032723 0.082915
7.93333 6.40539 15.30112 0.068317 -0.050892 0.006094
5.82431 8.48726 3.46446 -0.002374 0.016552 0.094105
5.68854 9.02657 10.85883 0.392766 -0.650602 0.554671
8.28989 8.29991 5.31138 0.007347 -0.006752 0.133599
8.13189 8.34454 12.77501 0.013710 -0.023892 0.004104
9.39826 3.78955 15.23971 -0.086504 0.013756 0.019054
5.30512 2.12111 15.30867 -0.012672 0.068204 0.050465
6.08277 4.72246 16.91131 0.063206 -0.235471 -0.215547
0.63546 0.18203 2.42785 -0.012709 -0.007331 -0.033655
0.73207 0.31376 10.27931 -0.120736 0.004976 -0.077843
2.87554 2.37976 6.29488 -0.005710 0.043285 -0.023161
2.99572 1.84631 12.95596 -0.002473 -0.045408 0.057881
1.44258 2.65182 2.52740 0.007705 0.004710 -0.044686
1.45982 2.72874 9.72879 -0.028833 -0.073474 -0.029916
4.01271 4.80434 6.28263 0.008111 -0.109437 -0.059866
3.45069 4.31357 13.96362 -0.019447 0.066119 0.021056
4.47080 3.04400 4.31939 0.059451 -0.023237 -0.054020
4.30768 3.68722 11.26732 -0.526950 -0.643791 1.447394
2.10813 4.27747 4.56105 -0.071208 0.018712 -0.058047
1.86740 3.95570 12.05968 -0.038237 0.005502 -0.028804
2.54297 0.71836 8.35384 0.042901 -0.001563 -0.027258
1.47083 0.73576 14.91936 0.040843 0.009486 -0.020004
0.07447 1.44374 7.88135 -0.021458 0.025684 -0.040303
8.72818 2.25839 15.40851 -0.022820 -0.007846 -0.012979
0.43282 5.10407 2.57692 0.004208 -0.001093 -0.021656
0.62879 5.16990 10.11027 -0.209023 0.089022 -0.293830
2.94232 7.26556 6.29074 -0.022644 0.083649 -0.068468
3.65134 6.70880 13.13123 -0.064393 -0.003695 -0.004057
1.55355 7.46494 2.50534 0.001401 -0.014417 -0.036475
1.34154 7.61766 9.66182 -0.033196 0.078194 0.045234
4.04763 9.70253 6.29233 0.017945 -0.064222 -0.045550
3.62317 9.19138 13.87015 0.012161 0.028669 -0.025042
4.58206 7.92083 4.35471 0.065433 0.006555 -0.045880
4.22387 8.51366 11.33720 0.443508 0.276944 -0.535117
2.21342 9.14452 4.50882 -0.070687 0.019990 -0.058590
1.76130 8.45590 12.17856 -0.042884 0.013493 -0.010799
2.63791 5.65983 8.40368 0.022788 0.019474 -0.053198
0.21787 6.29261 7.66720 0.003590 0.041415 -0.050115
9.09176 5.31733 15.86394 -0.033942 -0.053457 0.004571
5.37499 9.65934 2.45523 0.032819 -0.019912 -0.030590
5.54627 0.81586 10.35004 0.082638 -0.056680 0.246759
7.90330 1.93310 6.01566 -0.023631 0.065411 -0.032302
7.61188 1.95136 13.02194 -0.019797 0.003967 0.017859
6.27660 2.34148 2.54339 -0.002764 -0.009858 -0.037952
6.35765 3.19769 9.61702 0.057497 -0.045876 0.193526
8.50401 4.36893 6.64983 -0.003774 -0.109229 -0.088545
8.90931 4.19338 13.73659 -0.002933 0.009750 -0.028065
9.43985 3.24281 4.36181 0.097823 -0.018092 -0.078272
9.16057 3.21527 11.41894 1.177563 -0.275200 -1.795632
6.91752 3.98328 4.56456 -0.073989 0.020684 -0.056251
6.81837 4.26128 12.06003 -0.024261 0.007299 -0.012572
7.33201 0.98390 8.43668 -0.102362 0.031113 0.064222
6.50452 0.95058 15.26958 0.039050 0.011705 0.046198
4.89063 1.84584 7.92346 0.038530 0.015963 0.050723
3.85045 1.43860 15.54084 -0.110731 -0.053188 0.010544
5.33828 4.79881 2.48351 0.017010 0.010156 -0.050696
5.66636 5.67604 10.26968 -0.175685 0.024569 -0.311306
7.98832 6.81285 5.89714 -0.019410 0.073432 -0.067236
8.02636 7.00458 13.75219 -0.046020 0.078978 -0.087361
6.31671 7.20436 2.52549 0.008386 -0.001282 -0.032916
6.25662 8.12866 9.63391 -0.012988 0.114825 -0.052462
8.60621 9.23844 6.60336 0.004961 -0.078974 -0.065320
8.62638 9.53749 13.90332 -0.061759 -0.001898 0.032150
9.53717 8.16664 4.29089 0.096194 -0.004259 -0.075990
9.06503 8.10797 11.39279 -0.851715 0.194382 1.869588
7.01990 8.89665 4.49628 -0.083508 0.052707 -0.079377
6.69725 8.85621 12.17150 -0.026615 -0.001359 0.000803
7.50172 6.09504 8.43550 0.000367 -0.016701 -0.026988
6.54098 5.58219 15.56465 -0.023102 -0.092103 0.158030
5.00684 6.67406 7.83667 -0.031435 0.015037 -0.081166
3.88945 6.03543 15.81822 0.104712 -0.642865 -0.969238
5.46876 3.28260 16.41185 0.068524 0.152706 0.080730
5.30565 2.70172 13.76812 -0.018664 0.068010 -0.097074
8.10359 7.62235 16.38389 0.060980 0.103714 0.091680
1.17834 3.55611 15.74020 0.038492 0.032193 -0.000519
1.55031 6.34115 14.56571 -0.062926 -0.019936 0.020610
7.37762 4.22714 17.81123 0.273368 0.038389 0.060978
5.12258 5.57157 17.94615 0.110071 -0.071116 0.856324
0.94317 1.12583 2.52410 -0.000717 -0.005946 0.006447
1.88421 2.93589 1.71068 0.006909 -0.012216 0.021219
0.87289 5.99837 2.57787 -0.000599 -0.009064 0.011965
1.98471 7.71363 1.67129 0.001227 -0.009423 0.035851
5.71013 0.85173 2.54231 0.001252 -0.015538 -0.011356
6.65283 2.60701 1.68821 0.002161 -0.006551 0.026803
5.71277 5.72099 2.54868 0.005558 -0.007869 0.009348
6.70632 7.45709 1.67235 0.008130 -0.011751 0.032452
5.98090 2.27070 13.19768 -0.004454 -0.003064 0.015843
0.79207 0.17916 14.48689 0.015205 0.010571 -0.000213
7.50633 8.38295 16.29342 -0.011174 0.041458 0.022254
1.42172 2.60602 15.75858 -0.000714 0.003655 -0.003988
1.03681 6.01851 15.33462 -0.018881 0.040782 -0.036196
8.08038 4.88499 17.95320 -0.018794 -0.065559 -0.001862
5.37148 5.43317 18.89344 -0.121346 0.055493 -0.815969
3.62705 6.66970 16.47731 -0.249987 0.548106 0.571106
-----------------------------------------------------------------------------------
total drift: -0.036304 -0.018202 0.011277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5552073937 eV
energy without entropy= -846.7028850852 energy(sigma->0) = -846.60443329
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.607 0.927 0.471 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.986 0.500 2.116
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.916
29 0.622 0.949 0.467 2.037
30 0.626 0.975 0.495 2.096
31 0.620 0.946 0.466 2.033
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 1.237 2.973 0.006 4.215
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 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.001 0.006 4.244
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 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 2.988 0.006 4.234
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 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.964 0.006 4.210
93 1.230 3.008 0.005 4.243
94 1.240 2.983 0.010 4.233
95 1.228 2.998 0.005 4.231
96 1.247 2.979 0.011 4.236
97 1.243 2.957 0.011 4.211
98 1.247 2.956 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.209
101 1.247 2.939 0.011 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.149 0.005 0.000 0.155
117 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 108.14 239.27 16.10 363.51
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1086.885
User time (sec): 880.683
System time (sec): 206.202
Elapsed time (sec): 1087.270
Maximum memory used (kb): 947648.
Average memory used (kb): N/A
Minor page faults: 323915
Major page faults: 0
Voluntary context switches: 25053