iterations/neb0_image09_iter13_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 2025.06.30 23:33:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.351 0.537- 43 1.64 39 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 0.319 0.599 0.615- 94 1.62 39 1.62 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.621 0.486 0.722- 95 1.65 101 1.66 92 1.67 100 1.67
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 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 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.62 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 0.935 0.546 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 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 0.674 0.570 0.664- 24 1.65 31 1.67
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.676- 117 0.98 10 1.62
95 0.566 0.334 0.701- 30 1.62 31 1.65
96 0.545 0.278 0.588- 110 0.98 30 1.65
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.432 0.759- 115 0.97 31 1.67
101 0.528 0.573 0.768- 116 0.95 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.106 0.617 0.654- 99 0.98
115 0.831 0.497 0.766- 100 0.97
116 0.552 0.556 0.807- 101 0.95
117 0.373 0.689 0.704- 94 0.98
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
0.304324160 0.089348070 0.609511480
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340598670 0.350947750 0.537236160
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.319015050 0.598784120 0.615197120
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339407480 0.841102110 0.538666670
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812531390 0.122006890 0.616584360
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831526000 0.353783070 0.536186670
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.815977330 0.657290280 0.652913200
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834665210 0.856585560 0.545123920
0.964292360 0.388778960 0.650476740
0.545205110 0.215884390 0.653369830
0.621344460 0.485858550 0.721756450
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307724330 0.188655230 0.552863640
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353724610 0.442438770 0.595893280
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191418570 0.405874280 0.514675560
0.260968990 0.073721060 0.356579720
0.150926850 0.075761780 0.636818650
0.007642540 0.148162020 0.336411780
0.895844620 0.231513190 0.657539380
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374281340 0.687619240 0.560291400
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371699280 0.943026980 0.592182660
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180740000 0.868096170 0.519862750
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935139230 0.546208930 0.676935800
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781064780 0.200199590 0.555758880
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914132690 0.430359120 0.586308090
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699735720 0.437212410 0.514746340
0.752439570 0.100971920 0.360115750
0.668148970 0.095502090 0.651488700
0.501895550 0.189427200 0.338209490
0.394654660 0.147351150 0.663348660
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823707120 0.719313350 0.586754770
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885417170 0.978559830 0.593372390
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687310870 0.908851550 0.519510280
0.769855280 0.625497020 0.360065400
0.673686280 0.569578740 0.663507140
0.513820880 0.684917630 0.334504850
0.397959860 0.619626200 0.675529230
0.566230000 0.333891180 0.701027730
0.544939590 0.277654070 0.587827430
0.831567570 0.782541360 0.699393160
0.121053230 0.364788320 0.671867180
0.159948120 0.650857950 0.621611740
0.758373550 0.432213280 0.758689900
0.527974070 0.572869530 0.768398010
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
0.613906540 0.233379820 0.563365530
0.081339340 0.018630760 0.618348510
0.770178270 0.860592740 0.695492320
0.145676560 0.267223630 0.672548820
0.106384580 0.617447670 0.654115160
0.831370140 0.497347620 0.765952520
0.552369170 0.556161120 0.807233800
0.372881790 0.688785380 0.703997550
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
0.30432416 0.08934807 0.60951148
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34059867 0.35094775 0.53723616
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31901505 0.59878412 0.61519712
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33940748 0.84110211 0.53866667
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81253139 0.12200689 0.61658436
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83152600 0.35378307 0.53618667
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81597733 0.65729028 0.65291320
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83466521 0.85658556 0.54512392
0.96429236 0.38877896 0.65047674
0.54520511 0.21588439 0.65336983
0.62134446 0.48585855 0.72175645
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30772433 0.18865523 0.55286364
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35372461 0.44243877 0.59589328
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141857 0.40587428 0.51467556
0.26096899 0.07372106 0.35657972
0.15092685 0.07576178 0.63681865
0.00764254 0.14816202 0.33641178
0.89584462 0.23151319 0.65753938
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37428134 0.68761924 0.56029140
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37169928 0.94302698 0.59218266
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18074000 0.86809617 0.51986275
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93513923 0.54620893 0.67693580
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78106478 0.20019959 0.55575888
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91413269 0.43035912 0.58630809
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69973572 0.43721241 0.51474634
0.75243957 0.10097192 0.36011575
0.66814897 0.09550209 0.65148870
0.50189555 0.18942720 0.33820949
0.39465466 0.14735115 0.66334866
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82370712 0.71931335 0.58675477
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88541717 0.97855983 0.59337239
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68731087 0.90885155 0.51951028
0.76985528 0.62549702 0.36006540
0.67368628 0.56957874 0.66350714
0.51382088 0.68491763 0.33450485
0.39795986 0.61962620 0.67552923
0.56623000 0.33389118 0.70102773
0.54493959 0.27765407 0.58782743
0.83156757 0.78254136 0.69939316
0.12105323 0.36478832 0.67186718
0.15994812 0.65085795 0.62161174
0.75837355 0.43221328 0.75868990
0.52797407 0.57286953 0.76839801
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
0.61390654 0.23337982 0.56336553
0.08133934 0.01863076 0.61834851
0.77017827 0.86059274 0.69549232
0.14567656 0.26722363 0.67254882
0.10638458 0.61744767 0.65411516
0.83137014 0.49734762 0.76595252
0.55236917 0.55616112 0.80723380
0.37288179 0.68878538 0.70399755
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96543200 0.87063619 14.27943991
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31890243 3.41974718 12.58619684
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10858473 5.83474408 14.41264126
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30729510 8.19596811 12.61971037
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91756587 1.18887418 14.44514108
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10265543 3.44737544 12.56160973
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95114422 6.40484682 15.29624152
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13324490 8.34684380 12.77098876
9.39637333 3.78838660 15.23916091
5.31265306 2.10364658 15.30693930
6.05457925 4.73436119 16.90907915
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99856434 1.83831693 12.95231244
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44680579 4.31126496 13.96039708
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86524380 3.95496886 12.05765432
2.54296535 0.71836160 8.35383557
1.47067952 0.73824703 14.91918355
0.07447136 1.44373813 7.88134753
8.72939665 2.25593861 15.40462218
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64711715 6.70038191 13.12632763
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62195673 9.18915666 13.87346586
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76118840 8.45900687 12.17917815
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11229590 5.32243460 15.85903530
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61094516 1.95080887 13.02014120
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90760145 4.19355698 13.73583831
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81844877 4.26033763 12.05931253
7.33201195 0.98390270 8.43667655
6.51065737 0.93060293 15.26286879
4.89063085 1.84583925 7.92346370
3.84564130 1.43583676 15.54072013
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02646576 7.00921946 13.74630299
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62778824 9.53540012 13.90133847
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69737706 8.85614034 12.17092060
7.50171620 6.09504312 8.43549697
6.56461469 5.55015751 15.54443295
5.00683508 6.67405656 7.83667258
3.87784822 6.03783597 15.82608263
5.51752631 3.25354250 16.42345333
5.31006575 2.70555011 13.77143293
8.10306050 7.62533343 16.38515915
1.17958141 3.55461412 15.74028930
1.55858566 6.34216814 14.56292093
7.38983455 4.21162451 17.77434420
5.14474829 5.58222402 18.00178269
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
5.98210178 2.27412765 13.19834736
0.79259656 0.18154409 14.48647102
7.50486352 8.38589105 16.29377152
1.41951902 2.60391256 15.75625854
1.03664539 6.01660768 15.32440065
8.10113668 4.84631436 17.94449053
5.38246195 5.41941192 18.91161515
3.63347948 6.71174515 16.49302932
--------------------------------------------------------------------------------------------------------
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 1351
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234815E+04 (-0.2386097E+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 = 46151.13169111
-Hartree energ DENC = -76260.11509287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76529630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161772
eigenvalues EBANDS = -1929.03858210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.81484656 eV
energy without entropy = 4234.80322884 energy(sigma->0) = 4234.81097399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661507E+04 (-0.4561102E+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 = 46151.13169111
-Hartree energ DENC = -76260.11509287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76529630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01489790
eigenvalues EBANDS = -6590.54914342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.69243458 eV
energy without entropy = -426.70733248 energy(sigma->0) = -426.69740054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160562E+03 (-0.5138392E+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 = 46151.13169111
-Hartree energ DENC = -76260.11509287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76529630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14967824
eigenvalues EBANDS = -7106.74011037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74862119 eV
energy without entropy = -942.89829943 energy(sigma->0) = -942.79851394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1237105E+02 (-0.1232527E+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 = 46151.13169111
-Hartree energ DENC = -76260.11509287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76529630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15721077
eigenvalues EBANDS = -7119.11869055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11966885 eV
energy without entropy = -955.27687962 energy(sigma->0) = -955.17207244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4075229E+00 (-0.4069903E+00)
number of electron 560.0000452 magnetization
augmentation part 51.8805193 magnetization
Broyden mixing:
rms(total) = 0.81177E+01 rms(broyden)= 0.81121E+01
rms(prec ) = 0.84306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -76260.11509287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76529630
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15623871
eigenvalues EBANDS = -7119.52524140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52719176 eV
energy without entropy = -955.68343046 energy(sigma->0) = -955.57927132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079368E+03 (-0.4711419E+02)
number of electron 560.0000381 magnetization
augmentation part 42.2393543 magnetization
Broyden mixing:
rms(total) = 0.37606E+01 rms(broyden)= 0.37582E+01
rms(prec ) = 0.37945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -77587.40001468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59896023
PAW double counting = 45855.84388272 -45459.19364166
entropy T*S EENTRO = 0.08349195
eigenvalues EBANDS = -5744.37191829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59037763 eV
energy without entropy = -847.67386958 energy(sigma->0) = -847.61820828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.6446735E+00 (-0.1469226E+01)
number of electron 560.0000381 magnetization
augmentation part 41.5596884 magnetization
Broyden mixing:
rms(total) = 0.14800E+01 rms(broyden)= 0.14798E+01
rms(prec ) = 0.15090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2640 1.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -77806.26632276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69405280
PAW double counting = 65380.52682084 -64983.54466816
entropy T*S EENTRO = 0.12160187
eigenvalues EBANDS = -5536.32605079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94570409 eV
energy without entropy = -847.06730596 energy(sigma->0) = -846.98623805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2754143E+00 (-0.2064216E+00)
number of electron 560.0000384 magnetization
augmentation part 41.7703528 magnetization
Broyden mixing:
rms(total) = 0.59389E+00 rms(broyden)= 0.59382E+00
rms(prec ) = 0.61312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
1.0866 1.0866 2.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -77914.92589751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.79305007
PAW double counting = 75815.33520355 -75418.37551298
entropy T*S EENTRO = 0.01581019
eigenvalues EBANDS = -5431.36180522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67028981 eV
energy without entropy = -846.68610000 energy(sigma->0) = -846.67555987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1452269E+00 (-0.6021203E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6972811 magnetization
Broyden mixing:
rms(total) = 0.14001E+00 rms(broyden)= 0.13962E+00
rms(prec ) = 0.16150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
2.5091 1.1322 1.1322 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78035.70551895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98819036
PAW double counting = 82527.94137432 -82131.52011701
entropy T*S EENTRO = 0.11884843
eigenvalues EBANDS = -5315.19670214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52506290 eV
energy without entropy = -846.64391133 energy(sigma->0) = -846.56467904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.2350990E-02 (-0.3719218E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6744695 magnetization
Broyden mixing:
rms(total) = 0.12692E+00 rms(broyden)= 0.12618E+00
rms(prec ) = 0.14938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.5298 1.2088 1.0948 0.7902 0.4629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78061.54046576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93904915
PAW double counting = 83012.88744256 -82616.49675909
entropy T*S EENTRO = 0.10998240
eigenvalues EBANDS = -5290.27552525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52741389 eV
energy without entropy = -846.63739629 energy(sigma->0) = -846.56407469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2462051E-01 (-0.8748968E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6704277 magnetization
Broyden mixing:
rms(total) = 0.13551E+00 rms(broyden)= 0.13481E+00
rms(prec ) = 0.15807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.5308 1.3211 1.0370 0.9172 0.3551 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78073.75045599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08934749
PAW double counting = 82930.26794963 -82533.85345122
entropy T*S EENTRO = 0.12418501
eigenvalues EBANDS = -5278.22923039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50279337 eV
energy without entropy = -846.62697839 energy(sigma->0) = -846.54418838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1120363E-01 (-0.2198834E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6646892 magnetization
Broyden mixing:
rms(total) = 0.84659E-01 rms(broyden)= 0.83725E-01
rms(prec ) = 0.98549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.5461 1.3644 1.0480 0.7092 0.7092 0.5757 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78080.98677172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15612111
PAW double counting = 82828.78696560 -82432.35342661
entropy T*S EENTRO = 0.13243939
eigenvalues EBANDS = -5271.07577960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49158974 eV
energy without entropy = -846.62402913 energy(sigma->0) = -846.53573620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.2307703E-02 (-0.5413566E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6655737 magnetization
Broyden mixing:
rms(total) = 0.65706E-01 rms(broyden)= 0.65384E-01
rms(prec ) = 0.78328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
2.5750 1.7761 1.0064 1.0064 1.0044 0.4135 0.4135 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78090.76764054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23077328
PAW double counting = 82705.51790490 -82309.04788610
entropy T*S EENTRO = 0.13417319
eigenvalues EBANDS = -5261.40546887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48928204 eV
energy without entropy = -846.62345523 energy(sigma->0) = -846.53400644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.9758479E-02 (-0.1685285E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6662774 magnetization
Broyden mixing:
rms(total) = 0.39999E-01 rms(broyden)= 0.39825E-01
rms(prec ) = 0.50155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
2.5568 2.2628 1.0500 1.0500 0.8377 0.5294 0.4505 0.4505 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78108.52357344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36985538
PAW double counting = 82440.75981293 -82044.22242098
entropy T*S EENTRO = 0.14103229
eigenvalues EBANDS = -5243.85309184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47952356 eV
energy without entropy = -846.62055584 energy(sigma->0) = -846.52653432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.2699032E-02 (-0.1421713E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6659409 magnetization
Broyden mixing:
rms(total) = 0.31458E-01 rms(broyden)= 0.31214E-01
rms(prec ) = 0.40515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0254
2.4976 2.4976 1.0741 1.0741 0.8627 0.8627 0.4223 0.4223 0.3352 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78119.57695734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43978416
PAW double counting = 82280.70513474 -81884.12894430
entropy T*S EENTRO = 0.14309169
eigenvalues EBANDS = -5232.90779557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47682453 eV
energy without entropy = -846.61991621 energy(sigma->0) = -846.52452175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1102803E-02 (-0.4907907E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6664235 magnetization
Broyden mixing:
rms(total) = 0.20644E-01 rms(broyden)= 0.20623E-01
rms(prec ) = 0.29052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
2.5279 2.4830 1.0870 1.0870 1.0530 1.0530 0.5943 0.4344 0.4344 0.3726
0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78127.44800578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47392774
PAW double counting = 82241.38606909 -81844.79279351
entropy T*S EENTRO = 0.14366479
eigenvalues EBANDS = -5225.08744615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47572172 eV
energy without entropy = -846.61938652 energy(sigma->0) = -846.52360999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5646041E-03 (-0.2511135E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6664181 magnetization
Broyden mixing:
rms(total) = 0.10936E-01 rms(broyden)= 0.10889E-01
rms(prec ) = 0.18007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.8189 2.5620 1.1638 1.1638 1.1689 1.1689 0.7002 0.7002 0.4344 0.4344
0.3571 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78136.64903885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51427703
PAW double counting = 82260.42397981 -81863.82101623
entropy T*S EENTRO = 0.14343969
eigenvalues EBANDS = -5215.93678987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47628633 eV
energy without entropy = -846.61972601 energy(sigma->0) = -846.52409956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2325141E-02 (-0.1671771E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6659001 magnetization
Broyden mixing:
rms(total) = 0.83841E-02 rms(broyden)= 0.83603E-02
rms(prec ) = 0.12952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
3.1196 2.5568 1.6991 1.0916 1.0916 1.1007 0.7940 0.7940 0.5930 0.4337
0.4337 0.3608 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78148.25116212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56223225
PAW double counting = 82251.70673037 -81855.09017907
entropy T*S EENTRO = 0.14535103
eigenvalues EBANDS = -5204.40044604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47861147 eV
energy without entropy = -846.62396250 energy(sigma->0) = -846.52706181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3173243E-02 (-0.1528144E-03)
number of electron 560.0000383 magnetization
augmentation part 41.6658765 magnetization
Broyden mixing:
rms(total) = 0.79660E-02 rms(broyden)= 0.79209E-02
rms(prec ) = 0.10745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
4.0161 2.6031 2.0786 1.1428 1.1428 1.0871 0.8556 0.8556 0.7897 0.4337
0.4337 0.5060 0.3597 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78155.93921244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58428779
PAW double counting = 82275.76596353 -81879.14805567
entropy T*S EENTRO = 0.14578334
eigenvalues EBANDS = -5196.73941337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48178471 eV
energy without entropy = -846.62756805 energy(sigma->0) = -846.53037916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3470035E-02 (-0.6132667E-04)
number of electron 560.0000383 magnetization
augmentation part 41.6653955 magnetization
Broyden mixing:
rms(total) = 0.54761E-02 rms(broyden)= 0.54668E-02
rms(prec ) = 0.70940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
4.7248 2.6043 2.1669 1.3942 1.1251 1.1251 0.9776 0.8766 0.8766 0.4341
0.4341 0.6007 0.5314 0.3597 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78162.85985454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60043181
PAW double counting = 82290.88644597 -81894.26959724
entropy T*S EENTRO = 0.14657986
eigenvalues EBANDS = -5189.83812270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48525475 eV
energy without entropy = -846.63183461 energy(sigma->0) = -846.53411470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2008402E-02 (-0.2588413E-04)
number of electron 560.0000383 magnetization
augmentation part 41.6649700 magnetization
Broyden mixing:
rms(total) = 0.32978E-02 rms(broyden)= 0.32901E-02
rms(prec ) = 0.41241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
5.0176 2.6229 2.3292 1.4501 1.1726 1.1726 0.9451 0.9451 1.0042 0.7074
0.6740 0.4341 0.4341 0.2043 0.3598 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78165.89074869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60580686
PAW double counting = 82300.26844372 -81903.65478883
entropy T*S EENTRO = 0.14676428
eigenvalues EBANDS = -5186.81160258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48726315 eV
energy without entropy = -846.63402743 energy(sigma->0) = -846.53618457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1159381E-02 (-0.9200770E-05)
number of electron 560.0000383 magnetization
augmentation part 41.6649660 magnetization
Broyden mixing:
rms(total) = 0.21090E-02 rms(broyden)= 0.21043E-02
rms(prec ) = 0.26488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
5.9723 2.8100 2.5566 1.5945 1.5945 1.1008 1.1008 0.9675 0.9675 0.8002
0.8002 0.4341 0.4341 0.2043 0.6461 0.3598 0.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78166.93080352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60290628
PAW double counting = 82308.46563898 -81911.85449538
entropy T*S EENTRO = 0.14648395
eigenvalues EBANDS = -5185.76701494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48842253 eV
energy without entropy = -846.63490648 energy(sigma->0) = -846.53725051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.7956778E-03 (-0.5471248E-05)
number of electron 560.0000383 magnetization
augmentation part 41.6650008 magnetization
Broyden mixing:
rms(total) = 0.18105E-02 rms(broyden)= 0.18074E-02
rms(prec ) = 0.20934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
6.7010 2.8974 2.5054 1.9960 1.0842 1.0842 1.2347 1.1592 1.1592 0.8919
0.8571 0.8571 0.4341 0.4341 0.2043 0.6204 0.3598 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78167.93611082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60218840
PAW double counting = 82310.61346105 -81914.00324832
entropy T*S EENTRO = 0.14642295
eigenvalues EBANDS = -5184.76079356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48921821 eV
energy without entropy = -846.63564115 energy(sigma->0) = -846.53802586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2535469E-03 (-0.2486089E-05)
number of electron 560.0000383 magnetization
augmentation part 41.6649092 magnetization
Broyden mixing:
rms(total) = 0.79431E-03 rms(broyden)= 0.78284E-03
rms(prec ) = 0.97339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
7.0270 3.0930 2.5431 1.9281 1.5359 1.5359 1.1057 1.1057 1.0437 0.9547
0.9547 0.7473 0.7473 0.4341 0.4341 0.2043 0.3598 0.6211 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78168.24712646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60258272
PAW double counting = 82307.62522439 -81911.01495815
entropy T*S EENTRO = 0.14652126
eigenvalues EBANDS = -5184.45057761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48947175 eV
energy without entropy = -846.63599301 energy(sigma->0) = -846.53831217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1632156E-03 (-0.9799822E-06)
number of electron 560.0000383 magnetization
augmentation part 41.6649119 magnetization
Broyden mixing:
rms(total) = 0.51009E-03 rms(broyden)= 0.50849E-03
rms(prec ) = 0.62370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
7.3903 3.3541 2.4876 2.1821 2.1821 1.0343 1.0343 1.1029 1.1029 1.0108
1.0108 0.9860 0.7789 0.7789 0.4341 0.4341 0.2043 0.3598 0.6174 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78168.33278621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60240502
PAW double counting = 82306.97281813 -81910.36254988
entropy T*S EENTRO = 0.14646868
eigenvalues EBANDS = -5184.36485282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48963497 eV
energy without entropy = -846.63610365 energy(sigma->0) = -846.53845786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8918394E-04 (-0.4302840E-06)
number of electron 560.0000383 magnetization
augmentation part 41.6649022 magnetization
Broyden mixing:
rms(total) = 0.45238E-03 rms(broyden)= 0.45154E-03
rms(prec ) = 0.52666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
7.7397 3.7858 2.5242 2.5242 2.0114 1.2649 1.2649 1.2000 1.0834 1.0834
0.9344 0.9344 0.8960 0.7474 0.7474 0.2043 0.4341 0.4341 0.3598 0.6150
0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78168.37784262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60232380
PAW double counting = 82305.82198127 -81909.21132767
entropy T*S EENTRO = 0.14642645
eigenvalues EBANDS = -5184.32014748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48972415 eV
energy without entropy = -846.63615060 energy(sigma->0) = -846.53853297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3567618E-04 (-0.6124394E-06)
number of electron 560.0000383 magnetization
augmentation part 41.6649390 magnetization
Broyden mixing:
rms(total) = 0.24968E-03 rms(broyden)= 0.24670E-03
rms(prec ) = 0.31155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
7.8132 4.0430 2.6698 2.5873 2.0441 1.2630 1.2630 1.2450 1.1202 1.1202
0.9464 0.9464 0.9018 0.7638 0.7638 0.2043 0.4341 0.4341 0.7220 0.3598
0.6136 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78168.38627541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60229477
PAW double counting = 82305.76127238 -81909.15038645
entropy T*S EENTRO = 0.14633839
eigenvalues EBANDS = -5184.31186561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48975983 eV
energy without entropy = -846.63609822 energy(sigma->0) = -846.53853929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1089734E-04 (-0.2640529E-06)
number of electron 560.0000383 magnetization
augmentation part 41.6649214 magnetization
Broyden mixing:
rms(total) = 0.22218E-03 rms(broyden)= 0.22137E-03
rms(prec ) = 0.24226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.8949 4.3406 2.7200 2.5672 2.2427 1.3828 1.0591 1.0591 1.1492 1.1492
1.0016 1.0016 0.9358 0.8589 0.8589 0.2043 0.4341 0.4341 0.7410 0.7410
0.3598 0.6066 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78168.38466684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60246473
PAW double counting = 82305.67632310 -81909.06537147
entropy T*S EENTRO = 0.14630584
eigenvalues EBANDS = -5184.31368819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48977073 eV
energy without entropy = -846.63607657 energy(sigma->0) = -846.53853934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4159265E-05 (-0.9076394E-07)
number of electron 560.0000383 magnetization
augmentation part 41.6649214 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46151.13169111
-Hartree energ DENC = -78168.37494817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60252199
PAW double counting = 82305.69325431 -81909.08228745
entropy T*S EENTRO = 0.14628146
eigenvalues EBANDS = -5184.32345913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48977489 eV
energy without entropy = -846.63605635 energy(sigma->0) = -846.53853537
--------------------------------------------------------------------------------------------------------
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 -90.0800 2 -90.0967 3 -90.1294 4 -89.9073 5 -89.9557
6 -90.0917 7 -90.2895 8 -90.0277 9 -90.0520 10 -89.6767
11 -89.9068 12 -90.2128 13 -90.0894 14 -90.0189 15 -90.2053
16 -90.0566 17 -90.9338 18 -89.9114 19 -90.1768 20 -90.0597
21 -90.2264 22 -90.0022 23 -89.9831 24 -90.5329 25 -89.9121
26 -90.3286 27 -90.0706 28 -91.0263 29 -90.6409 30 -90.4054
31 -90.3167 32 -75.4610 33 -76.0760 34 -75.9717 35 -76.0044
36 -76.4579 37 -75.9270 38 -75.9672 39 -75.6402 40 -75.9720
41 -76.1236 42 -75.9938 43 -75.7316 44 -75.9571 45 -76.2489
46 -75.9309 47 -76.4636 48 -75.4431 49 -75.9152 50 -75.9268
51 -75.7962 52 -76.4450 53 -76.0379 54 -75.9838 55 -76.0992
56 -75.9796 57 -76.0874 58 -75.9898 59 -76.1369 60 -75.9252
61 -75.8930 62 -76.3126 63 -75.4497 64 -76.2467 65 -75.9330
66 -76.6835 67 -76.4915 68 -76.1878 69 -75.9340 70 -76.3734
71 -75.9918 72 -76.1675 73 -75.9856 74 -76.3268 75 -75.9992
76 -76.5193 77 -76.0495 78 -76.1963 79 -75.4480 80 -75.8703
81 -75.9139 82 -76.3691 83 -76.4962 84 -75.9796 85 -75.9627
86 -76.7116 87 -76.0013 88 -76.3176 89 -75.9979 90 -76.2246
91 -75.9361 92 -75.9791 93 -75.9507 94 -75.9858 95 -76.1891
96 -76.1585 97 -76.1431 98 -76.1148 99 -75.6650 100 -75.6693
101 -76.1900 102 -38.9420 103 -40.6908 104 -38.9550 105 -40.6696
106 -38.9244 107 -40.7185 108 -38.9431 109 -40.7241 110 -40.1787
111 -40.2196 112 -40.4029 113 -39.9669 114 -39.6833 115 -40.0328
116 -40.6878 117 -40.1398
E-fermi : -2.2903 XC(G=0): -6.1323 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1837 2.00000
2 -21.6670 2.00000
3 -21.6006 2.00000
4 -21.5083 2.00000
5 -21.4754 2.00000
6 -21.3698 2.00000
7 -21.3544 2.00000
8 -21.3330 2.00000
9 -21.3030 2.00000
10 -21.2600 2.00000
11 -21.2522 2.00000
12 -21.2362 2.00000
13 -21.1648 2.00000
14 -21.0973 2.00000
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19 -20.8394 2.00000
20 -20.7997 2.00000
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24 -20.6761 2.00000
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27 -20.4312 2.00000
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29 -20.3244 2.00000
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35 -20.1718 2.00000
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55 -19.6546 2.00000
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60 -19.6150 2.00000
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63 -19.6001 2.00000
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79 -10.6082 2.00000
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83 -9.9382 2.00000
84 -9.8830 2.00000
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91 -9.5434 2.00000
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93 -9.0075 2.00000
94 -8.8866 2.00000
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99 -8.6014 2.00000
100 -8.5780 2.00000
101 -8.5457 2.00000
102 -8.4949 2.00000
103 -8.4143 2.00000
104 -8.3926 2.00000
105 -8.2766 2.00000
106 -8.2425 2.00000
107 -8.2003 2.00000
108 -8.0956 2.00000
109 -8.0144 2.00000
110 -8.0050 2.00000
111 -7.9869 2.00000
112 -7.9746 2.00000
113 -7.8845 2.00000
114 -7.8670 2.00000
115 -7.8610 2.00000
116 -7.8178 2.00000
117 -7.8018 2.00000
118 -7.7862 2.00000
119 -7.7332 2.00000
120 -7.7063 2.00000
121 -7.6794 2.00000
122 -7.6334 2.00000
123 -7.6280 2.00000
124 -7.5877 2.00000
125 -7.5458 2.00000
126 -7.5193 2.00000
127 -7.4940 2.00000
128 -7.4843 2.00000
129 -7.4587 2.00000
130 -7.4349 2.00000
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132 -7.3795 2.00000
133 -7.3303 2.00000
134 -7.3160 2.00000
135 -7.3117 2.00000
136 -7.2194 2.00000
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138 -7.1414 2.00000
139 -6.9554 2.00000
140 -6.8180 2.00000
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145 -5.7267 2.00000
146 -5.6490 2.00000
147 -5.6314 2.00000
148 -5.5409 2.00000
149 -5.4813 2.00000
150 -5.4569 2.00000
151 -5.4018 2.00000
152 -5.3899 2.00000
153 -5.3686 2.00000
154 -5.3337 2.00000
155 -5.3185 2.00000
156 -5.2782 2.00000
157 -5.2542 2.00000
158 -5.2531 2.00000
159 -5.2285 2.00000
160 -5.2017 2.00000
161 -5.1705 2.00000
162 -5.1454 2.00000
163 -5.1271 2.00000
164 -5.1077 2.00000
165 -5.0935 2.00000
166 -5.0749 2.00000
167 -5.0329 2.00000
168 -4.9774 2.00000
169 -4.9445 2.00000
170 -4.9221 2.00000
171 -4.8979 2.00000
172 -4.8879 2.00000
173 -4.8693 2.00000
174 -4.8310 2.00000
175 -4.8107 2.00000
176 -4.7936 2.00000
177 -4.7681 2.00000
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179 -4.6956 2.00000
180 -4.6824 2.00000
181 -4.6541 2.00000
182 -4.6304 2.00000
183 -4.6242 2.00000
184 -4.6102 2.00000
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186 -4.5503 2.00000
187 -4.5353 2.00000
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190 -4.5012 2.00000
191 -4.4872 2.00000
192 -4.4201 2.00000
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195 -4.3811 2.00000
196 -4.3757 2.00000
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202 -4.1835 2.00000
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204 -4.1421 2.00000
205 -4.1269 2.00000
206 -4.1107 2.00000
207 -4.0942 2.00000
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210 -4.0252 2.00000
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212 -3.9928 2.00000
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214 -3.9106 2.00000
215 -3.8650 2.00000
216 -3.8472 2.00000
217 -3.8407 2.00000
218 -3.7941 2.00000
219 -3.7635 2.00000
220 -3.7570 2.00000
221 -3.7447 2.00000
222 -3.7198 2.00000
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224 -3.6815 2.00000
225 -3.6448 2.00000
226 -3.6102 2.00000
227 -3.5979 2.00000
228 -3.5824 2.00000
229 -3.5725 2.00000
230 -3.5495 2.00000
231 -3.5392 2.00000
232 -3.5305 2.00000
233 -3.5070 2.00000
234 -3.4822 2.00000
235 -3.4573 2.00000
236 -3.4076 2.00000
237 -3.4005 2.00000
238 -3.3922 2.00000
239 -3.3670 2.00000
240 -3.3522 2.00000
241 -3.3452 2.00000
242 -3.2950 2.00000
243 -3.2811 2.00000
244 -3.2695 2.00000
245 -3.2422 2.00000
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247 -3.1801 2.00000
248 -3.1487 2.00000
249 -3.1411 2.00000
250 -3.1373 2.00000
251 -3.1077 2.00000
252 -3.0988 2.00000
253 -3.0657 2.00000
254 -3.0495 2.00000
255 -3.0137 2.00000
256 -2.9909 2.00001
257 -2.9814 2.00001
258 -2.9473 2.00003
259 -2.9437 2.00004
260 -2.9263 2.00007
261 -2.9213 2.00008
262 -2.8918 2.00018
263 -2.8690 2.00033
264 -2.8569 2.00046
265 -2.8370 2.00077
266 -2.8087 2.00152
267 -2.7510 2.00532
268 -2.7346 2.00733
269 -2.6811 2.01852
270 -2.6562 2.02665
271 -2.6438 2.03141
272 -2.5884 2.05616
273 -2.5357 2.07091
274 -2.5226 2.06957
275 -2.4864 2.04591
276 -2.4816 2.03994
277 -2.4429 1.95992
278 -2.4199 1.88064
279 -2.3899 1.73762
280 -2.3812 1.68793
281 2.7029 -0.00000
282 3.1170 0.00000
283 3.6441 0.00000
284 4.0255 0.00000
285 4.3702 0.00000
286 4.3843 0.00000
287 4.4677 0.00000
288 4.5731 0.00000
289 4.6701 0.00000
290 4.8504 0.00000
291 4.9905 0.00000
292 5.0134 0.00000
293 5.1010 0.00000
294 5.2249 0.00000
295 5.3004 0.00000
296 5.3465 0.00000
297 5.4025 0.00000
298 5.4593 0.00000
299 5.5101 0.00000
300 5.5595 0.00000
301 5.5748 0.00000
302 5.7274 0.00000
303 5.7729 0.00000
304 5.8315 0.00000
305 5.8951 0.00000
306 5.9581 0.00000
307 6.0225 0.00000
308 6.1259 0.00000
309 6.1597 0.00000
310 6.2161 0.00000
311 6.2395 0.00000
312 6.2840 0.00000
313 6.3226 0.00000
314 6.3472 0.00000
315 6.4259 0.00000
316 6.4398 0.00000
317 6.4667 0.00000
318 6.4937 0.00000
319 6.5412 0.00000
320 6.5773 0.00000
321 6.6146 0.00000
322 6.6280 0.00000
323 6.6411 0.00000
324 6.6916 0.00000
325 6.7345 0.00000
326 6.7818 0.00000
327 6.8052 0.00000
328 6.8374 0.00000
329 6.8577 0.00000
330 6.8936 0.00000
331 6.9168 0.00000
332 6.9452 0.00000
333 6.9647 0.00000
334 6.9961 0.00000
335 7.0348 0.00000
336 7.0824 0.00000
337 7.1163 0.00000
338 7.1310 0.00000
339 7.1776 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1652 2.00000
2 -21.6953 2.00000
3 -21.5736 2.00000
4 -21.5120 2.00000
5 -21.4450 2.00000
6 -21.4201 2.00000
7 -21.3972 2.00000
8 -21.3298 2.00000
9 -21.2551 2.00000
10 -21.2447 2.00000
11 -21.2191 2.00000
12 -21.1774 2.00000
13 -21.1406 2.00000
14 -21.1230 2.00000
15 -21.1061 2.00000
16 -21.0885 2.00000
17 -21.0166 2.00000
18 -20.9719 2.00000
19 -20.8117 2.00000
20 -20.7585 2.00000
21 -20.7249 2.00000
22 -20.7121 2.00000
23 -20.6598 2.00000
24 -20.6167 2.00000
25 -20.4809 2.00000
26 -20.4661 2.00000
27 -20.4399 2.00000
28 -20.4124 2.00000
29 -20.4056 2.00000
30 -20.3630 2.00000
31 -20.2701 2.00000
32 -20.2466 2.00000
33 -20.2261 2.00000
34 -20.1608 2.00000
35 -20.1423 2.00000
36 -20.1377 2.00000
37 -20.1155 2.00000
38 -20.0512 2.00000
39 -20.0086 2.00000
40 -19.9976 2.00000
41 -19.9511 2.00000
42 -19.9256 2.00000
43 -19.8987 2.00000
44 -19.8695 2.00000
45 -19.8466 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57539.68191 57729.54056-69118.27973 15.80488 301.06870 -229.85948
Hartree 67688.02646 67454.83585-56974.39788 31.95245 291.83482 -114.38802
E(xc) -2610.99122 -2608.82193 -2610.68191 0.90272 -0.07120 -0.48559
Local ************************118200.27664 -23.21482 -595.21914 304.71691
n-local -803.32286 -795.03847 -778.67025 -9.38642 -1.08132 -2.52226
augment 337.39949 330.58320 328.91462 -0.42870 0.29133 2.72481
Kinetic 10564.64079 10455.38136 10426.47898 -8.81111 2.94080 41.02645
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1733096 -27.4052063 -42.7623331 6.8189913 -0.2360192 1.2128193
in kB -11.6486910 -19.7383706 -30.7992128 4.9113214 -0.1699909 0.8735230
external PRESSURE = -20.7287581 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.572E+02 0.824E+02 0.856E+03 0.539E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.422E-03 -.277E-03 0.330E-03
-.770E+02 -.457E+02 0.116E+03 0.951E+02 0.571E+02 -.130E+03 -.180E+02 -.114E+02 0.135E+02 -.433E-03 -.288E-03 -.598E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.428E-03 -.404E-03 -.724E-03
-.654E+02 -.106E+03 -.482E+03 0.735E+02 0.130E+03 0.477E+03 -.815E+01 -.243E+02 0.528E+01 -.823E-03 -.437E-03 0.725E-03
-.948E-01 0.700E+02 0.697E+03 0.515E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.341E+01 0.476E-03 -.189E-03 -.652E-03
0.682E+01 0.602E+02 -.124E+03 -.110E+02 -.759E+02 0.110E+03 0.533E+01 0.154E+02 0.122E+02 -.820E-03 -.331E-03 0.161E-05
0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.770E-03 -.300E-03 -.486E-03
-.126E+01 -.147E+03 -.321E+03 -.595E+01 0.168E+03 0.335E+03 0.715E+01 -.211E+02 -.140E+02 0.167E-03 -.128E-03 -.263E-03
-.306E+02 0.588E+02 0.148E+03 0.358E+02 -.740E+02 -.136E+03 -.529E+01 0.152E+02 -.119E+02 -.908E-03 0.834E-04 -.341E-03
0.243E+02 0.222E+03 -.889E+03 -.307E+02 -.247E+03 0.903E+03 0.640E+01 0.247E+02 -.142E+02 0.323E-03 -.333E-04 0.872E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.407E-04 -.109E-03 -.817E-03
0.806E+02 0.116E+03 -.992E+03 -.931E+02 -.119E+03 0.102E+04 0.126E+02 0.243E+01 -.288E+02 0.370E-03 -.550E-04 0.127E-02
0.712E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.414E-03 -.262E-03 0.884E-03
0.452E+02 -.571E+02 -.112E+03 -.563E+02 0.693E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.190E-03 0.636E-04 -.714E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.470E-03 0.173E-03 -.552E-03
0.917E+01 0.388E+01 -.491E+03 -.101E+02 -.184E+02 0.481E+03 0.948E+00 0.145E+02 0.107E+02 -.557E-03 0.289E-03 0.423E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.488E-03 0.261E-03 0.330E-03
-.601E+02 -.361E+02 0.814E+02 0.752E+02 0.481E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 -.486E-03 0.351E-03 -.381E-03
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.425E-03 0.307E-03 -.611E-03
-.110E+03 0.608E+02 -.642E+03 0.129E+03 -.685E+02 0.650E+03 -.191E+02 0.771E+01 -.749E+01 -.582E-03 0.198E-03 0.474E-03
0.441E+01 0.491E+02 0.702E+03 -.447E+01 -.642E+02 -.706E+03 0.161E+00 0.151E+02 0.360E+01 0.434E-03 0.195E-03 -.661E-03
0.465E+02 0.646E+02 -.178E+03 -.602E+02 -.779E+02 0.162E+03 0.129E+02 0.135E+02 0.175E+02 -.771E-03 0.419E-03 -.296E-04
0.126E+01 -.920E+02 0.656E+03 -.344E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.769E-03 0.348E-03 -.496E-03
0.290E+02 0.178E+02 -.388E+03 -.392E+02 -.112E+02 0.401E+03 0.102E+02 -.659E+01 -.122E+02 0.572E-04 0.203E-03 -.135E-03
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.975E-03 0.169E-04 -.306E-03
0.897E+02 -.109E+03 -.649E+03 -.107E+03 0.107E+03 0.629E+03 0.175E+02 0.195E+01 0.206E+02 0.706E-03 -.295E-03 0.120E-02
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.569E+01 -.131E+02 0.113E+02 -.219E-03 0.209E-03 -.716E-03
0.255E+02 -.118E+03 -.871E+03 -.566E+00 0.951E+02 0.874E+03 -.248E+02 0.227E+02 -.268E+01 0.475E-03 -.322E-04 0.165E-02
0.851E+02 0.923E+02 -.921E+03 -.909E+02 -.970E+02 0.936E+03 0.540E+01 0.495E+01 -.145E+02 0.814E-03 -.214E-03 0.159E-02
0.182E+02 -.254E+02 -.510E+03 -.390E+02 0.522E+02 0.504E+03 0.209E+02 -.269E+02 0.638E+01 0.977E-03 -.660E-03 0.564E-03
-.745E+02 -.168E+03 -.946E+03 0.102E+03 0.161E+03 0.972E+03 -.275E+02 0.645E+01 -.263E+02 -.268E-03 0.577E-04 0.818E-03
-.121E+03 0.610E+01 -.921E+03 0.144E+03 0.247E+02 0.932E+03 -.229E+02 -.307E+02 -.107E+02 -.648E-03 -.525E-03 0.180E-02
0.740E+02 -.145E+03 -.681E+03 -.852E+02 0.167E+03 0.655E+03 0.112E+02 -.225E+02 0.268E+02 -.530E-03 0.239E-03 0.103E-02
-.109E+03 0.107E+03 -.923E+03 0.105E+03 -.143E+03 0.931E+03 0.426E+01 0.367E+02 -.835E+01 0.253E-03 -.344E-03 0.699E-03
0.142E+03 -.138E+03 -.835E+03 -.171E+03 0.161E+03 0.818E+03 0.279E+02 -.235E+02 0.160E+02 0.368E-03 -.559E-03 0.858E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.949E-04 0.807E-04 -.399E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.445E-04 -.993E-04 0.134E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.679E-06 -.144E-03 0.103E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.801E-05 0.503E-04 0.446E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.129E-03 -.183E-03 0.739E-05
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.470E-04 -.675E-04 0.750E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.148E-03 -.202E-03 0.861E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.547E-04 0.778E-04 0.806E-04
-.268E+02 0.391E+02 -.274E+02 0.320E+02 -.424E+02 0.226E+02 -.525E+01 0.332E+01 0.475E+01 0.153E-03 -.107E-03 -.362E-04
0.449E+02 0.542E+02 -.944E+02 -.507E+02 -.588E+02 0.910E+02 0.574E+01 0.462E+01 0.341E+01 -.804E-04 0.781E-04 0.139E-03
0.488E+02 -.742E+02 -.146E+03 -.538E+02 0.808E+02 0.145E+03 0.501E+01 -.659E+01 0.545E+00 0.574E-04 -.415E-04 0.124E-03
-.257E+02 0.742E+02 -.159E+03 0.279E+02 -.820E+02 0.160E+03 -.216E+01 0.781E+01 -.248E+00 -.101E-03 0.417E-04 0.269E-03
0.244E+02 -.501E+01 -.191E+03 -.289E+02 0.250E+01 0.197E+03 0.446E+01 0.255E+01 -.619E+01 -.298E-03 -.137E-03 0.486E-03
-.774E+02 -.510E+02 -.165E+03 0.838E+02 0.564E+02 0.167E+03 -.632E+01 -.530E+01 -.155E+01 -.305E-03 -.363E-03 0.456E-04
-.529E+01 0.112E+01 -.196E+03 0.763E+01 -.269E+01 0.206E+03 -.200E+01 0.134E+01 -.850E+01 0.810E-05 -.677E-04 -.208E-03
0.318E+02 -.798E+02 -.199E+03 -.335E+02 0.849E+02 0.204E+03 0.182E+01 -.548E+01 -.570E+01 0.707E-04 0.472E-04 0.327E-03
-----------------------------------------------------------------------------------------------
-.875E+02 -.880E+02 0.443E+02 0.348E-12 -.284E-13 -.483E-12 0.875E+02 0.880E+02 -.442E+02 0.135E-02 -.377E-02 -.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.034552 0.034042 0.024314
3.58065 1.22216 7.20237 -0.060768 -0.053494 0.027213
2.96543 0.87064 14.27944 -0.011308 0.046299 -0.108825
0.91763 3.88766 3.51309 -0.027595 -0.005494 0.097132
0.84938 3.73618 10.84339 -0.185015 0.291813 -0.599216
3.36384 3.62790 5.36278 0.018629 0.006431 0.073040
3.31890 3.41975 12.58620 0.025858 0.127885 0.217776
1.19462 6.16473 8.95528 -0.040196 -0.137539 0.111705
3.63807 6.09720 7.19090 0.019075 0.016851 0.108741
3.10858 5.83474 14.41264 -0.311975 -0.027093 -0.519911
1.04515 8.74535 3.44062 0.018442 -0.004323 0.104545
0.79931 8.55019 10.86674 0.260847 -0.074036 -0.044403
3.44327 8.50887 5.35962 -0.006176 -0.041988 0.104202
3.30730 8.19597 12.61971 0.019290 -0.118167 0.092628
6.02722 1.70194 9.06670 0.057539 -0.090026 -0.223537
8.41137 0.97806 7.22696 0.070297 0.003151 0.008566
7.91757 1.18887 14.44514 0.018568 0.002006 -0.001165
5.75312 3.60997 3.48643 0.011693 0.018284 0.097655
5.78579 4.15253 10.80634 -0.170905 0.872436 -0.304463
8.19149 3.40094 5.38287 0.025185 0.006314 0.093337
8.10266 3.44738 12.56161 0.028571 -0.002164 0.002631
6.09912 6.62892 9.02959 -0.058250 -0.057902 0.116747
8.47371 5.90592 7.15372 -0.001324 0.034162 0.084853
7.95114 6.40485 15.29624 -0.195704 -0.065569 0.076260
5.82431 8.48726 3.46446 -0.002801 0.017467 0.097649
5.68854 9.02657 10.85883 0.387302 -0.651426 0.555563
8.28989 8.29991 5.31138 0.007600 -0.008191 0.134262
8.13324 8.34684 12.77099 -0.003414 -0.006658 0.036634
9.39637 3.78839 15.23916 0.025442 0.019997 0.046414
5.31265 2.10365 15.30694 -0.060845 0.227958 0.121143
6.05458 4.73436 16.90908 0.984313 -0.567682 -0.135015
0.63546 0.18203 2.42785 -0.012457 -0.007039 -0.035126
0.73207 0.31376 10.27931 -0.123785 0.009065 -0.083136
2.87554 2.37976 6.29488 -0.005834 0.043266 -0.023185
2.99856 1.83832 12.95231 0.000307 0.024101 0.041748
1.44258 2.65182 2.52740 0.008040 0.003708 -0.046363
1.45982 2.72874 9.72879 -0.023215 -0.077973 -0.034449
4.01271 4.80434 6.28263 0.008041 -0.110089 -0.060299
3.44681 4.31126 13.96040 0.009030 0.007907 -0.001473
4.47080 3.04400 4.31939 0.059856 -0.023512 -0.054830
4.30768 3.68722 11.26732 -0.511126 -0.658483 1.385326
2.10813 4.27747 4.56105 -0.071714 0.018501 -0.058981
1.86524 3.95497 12.05765 -0.009904 -0.004729 0.010820
2.54297 0.71836 8.35384 0.043180 -0.000912 -0.027376
1.47068 0.73825 14.91918 -0.040315 -0.009981 0.008990
0.07447 1.44374 7.88135 -0.020756 0.026350 -0.040937
8.72940 2.25594 15.40462 -0.009478 0.000755 0.006428
0.43282 5.10407 2.57692 0.004314 -0.000925 -0.023314
0.62879 5.16990 10.11027 -0.208267 0.091569 -0.303034
2.94232 7.26556 6.29074 -0.022449 0.083879 -0.069039
3.64712 6.70038 13.12633 -0.002671 0.139498 0.044238
1.55355 7.46494 2.50534 0.001824 -0.015295 -0.038320
1.34154 7.61766 9.66182 -0.032776 0.081765 0.049938
4.04763 9.70253 6.29233 0.017738 -0.064087 -0.045661
3.62196 9.18916 13.87347 0.008858 -0.044083 -0.044514
4.58206 7.92083 4.35471 0.065901 0.006376 -0.046817
4.22387 8.51366 11.33720 0.422338 0.266575 -0.497837
2.21342 9.14452 4.50882 -0.071140 0.019903 -0.059681
1.76119 8.45901 12.17918 -0.035617 0.003982 -0.016550
2.63791 5.65983 8.40368 0.025721 0.019066 -0.055445
0.21787 6.29261 7.66720 0.002336 0.042814 -0.054013
9.11230 5.32243 15.85904 -0.049404 0.013244 0.001648
5.37499 9.65934 2.45523 0.032650 -0.019649 -0.032534
5.54627 0.81586 10.35004 0.081323 -0.052411 0.243198
7.90330 1.93310 6.01566 -0.023754 0.065440 -0.032543
7.61095 1.95081 13.02014 -0.005198 -0.014769 0.015303
6.27660 2.34148 2.54339 -0.002517 -0.010690 -0.039790
6.35765 3.19769 9.61702 0.053471 -0.046043 0.193760
8.50401 4.36893 6.64983 -0.004113 -0.110339 -0.089231
8.90760 4.19356 13.73584 -0.003734 0.008535 0.003306
9.43985 3.24281 4.36181 0.098359 -0.018380 -0.078975
9.16057 3.21527 11.41894 1.163036 -0.276999 -1.785225
6.91752 3.98328 4.56456 -0.074515 0.020428 -0.057341
6.81845 4.26034 12.05931 -0.056281 0.024950 -0.022149
7.33201 0.98390 8.43668 -0.102163 0.031289 0.063843
6.51066 0.93060 15.26287 -0.058651 0.073365 0.042168
4.89063 1.84584 7.92346 0.037789 0.016330 0.050559
3.84564 1.43584 15.54072 0.130413 0.045463 0.061925
5.33828 4.79881 2.48351 0.016771 0.010377 -0.053044
5.66636 5.67604 10.26968 -0.179086 0.017215 -0.307592
7.98832 6.81285 5.89714 -0.019929 0.073840 -0.068016
8.02647 7.00922 13.74630 -0.011633 -0.025521 0.039120
6.31671 7.20436 2.52549 0.008577 -0.002219 -0.034803
6.25662 8.12866 9.63391 -0.012722 0.112573 -0.055941
8.60621 9.23844 6.60336 0.005004 -0.078449 -0.065261
8.62779 9.53540 13.90134 -0.008376 0.030358 0.011669
9.53717 8.16664 4.29089 0.096905 -0.004190 -0.077048
9.06503 8.10797 11.39279 -0.807713 0.198977 1.797934
7.01990 8.89665 4.49628 -0.084166 0.052592 -0.080479
6.69738 8.85614 12.17092 -0.044522 0.016480 -0.017208
7.50172 6.09504 8.43550 -0.000474 -0.017089 -0.027143
6.56461 5.55016 15.54443 -0.245789 0.146487 0.369181
5.00684 6.67406 7.83667 -0.031665 0.014274 -0.081520
3.87785 6.03784 15.82608 0.201927 0.225691 0.483883
5.51753 3.25354 16.42345 -0.316115 0.277521 0.009560
5.31007 2.70555 13.77143 -0.032781 -0.019362 0.039321
8.10306 7.62533 16.38516 0.028458 -0.026813 0.001958
1.17958 3.55461 15.74029 -0.040468 0.019955 -0.021650
1.55859 6.34217 14.56292 -0.010371 -0.018341 0.018124
7.38983 4.21162 17.77434 -0.202135 0.041577 0.008572
5.14475 5.58222 18.00178 -0.294868 0.055640 -1.229857
0.94317 1.12583 2.52410 -0.000851 -0.006791 0.006887
1.88421 2.93589 1.71068 0.006686 -0.012131 0.022327
0.87289 5.99837 2.57787 -0.000868 -0.009775 0.012505
1.98471 7.71363 1.67129 0.001021 -0.009275 0.036961
5.71013 0.85173 2.54231 0.001175 -0.016212 -0.010862
6.65283 2.60701 1.68821 0.002151 -0.006560 0.027973
5.71277 5.72099 2.54868 0.005528 -0.008343 0.009946
6.70632 7.45709 1.67235 0.008136 -0.011578 0.033519
5.98210 2.27413 13.19835 0.009691 -0.007400 -0.001409
0.79260 0.18154 14.48647 -0.006023 0.000707 -0.002813
7.50486 8.38589 16.29377 0.004165 0.011934 -0.006211
1.41952 2.60391 15.75626 0.007759 -0.010874 -0.003579
1.03665 6.01661 15.32440 -0.026097 0.032953 -0.005002
8.10114 4.84631 17.94449 0.054497 0.154679 0.011365
5.38246 5.41941 18.91162 0.338992 -0.232809 0.793433
3.63348 6.71175 16.49303 0.078693 -0.405172 -0.446308
-----------------------------------------------------------------------------------
total drift: -0.027409 -0.005623 0.015817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4897748855 eV
energy without entropy= -846.6360563474 energy(sigma->0) = -846.53853537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.606 0.925 0.469 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.988 0.503 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
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 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.929 0.454 2.000
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.433 1.924
29 0.621 0.946 0.465 2.032
30 0.624 0.968 0.489 2.081
31 0.614 0.924 0.448 1.986
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.974 0.005 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 1.236 2.991 0.006 4.233
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.986 0.006 4.232
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 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.959 0.006 4.204
93 1.230 3.008 0.005 4.243
94 1.238 2.974 0.010 4.222
95 1.228 2.994 0.004 4.226
96 1.247 2.976 0.011 4.234
97 1.243 2.954 0.011 4.208
98 1.247 2.954 0.011 4.212
99 1.245 2.958 0.010 4.214
100 1.245 2.948 0.011 4.204
101 1.245 2.956 0.011 4.213
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.155 0.006 0.000 0.161
116 0.159 0.006 0.000 0.166
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.13 239.24 16.07 363.44
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): 1085.369
User time (sec): 888.116
System time (sec): 197.253
Elapsed time (sec): 1085.610
Maximum memory used (kb): 944976.
Average memory used (kb): N/A
Minor page faults: 337696
Major page faults: 0
Voluntary context switches: 24429