iterations/neb0_image09_iter12_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 23:12:53
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 1.63 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.62 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 0.831 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 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 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 0.620 0.486 0.722- 101 1.65 95 1.65 92 1.67 100 1.68
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 1.63 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 0.095 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 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.674 0.570 0.663- 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 0.759 0.432 0.759- 115 0.97 31 1.68
101 0.528 0.573 0.769- 116 0.94 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.019 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 0.94
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
0.304339770 0.089320570 0.609540260
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340575360 0.350864710 0.537182640
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.319233230 0.598794800 0.615366090
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339387640 0.841203030 0.538639730
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812505600 0.121996930 0.616585240
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831498560 0.353787830 0.536182800
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816083200 0.657356000 0.652895220
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834661750 0.856592320 0.545116040
0.964289200 0.388767400 0.650458620
0.545236970 0.215751760 0.653341130
0.620481190 0.486467220 0.721897470
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307728530 0.188653510 0.552853040
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353721340 0.442421820 0.595888410
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191422040 0.405878580 0.514672460
0.260968990 0.073721060 0.356579720
0.150960240 0.075775620 0.636818160
0.007642540 0.148162020 0.336411780
0.895850460 0.231524240 0.657541590
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374293580 0.687545100 0.560265800
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371690080 0.943055190 0.592193360
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180765990 0.868091040 0.519867770
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935163770 0.546198480 0.676937530
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781067630 0.200211110 0.555754690
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914131960 0.430354750 0.586311650
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699780310 0.437193940 0.514755490
0.752439570 0.100971920 0.360115750
0.668184200 0.095476910 0.651480560
0.501895550 0.189427200 0.338209490
0.394578570 0.147326360 0.663333510
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823704050 0.719320160 0.586749900
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885420940 0.978543290 0.593369300
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687340570 0.908841250 0.519515710
0.769855280 0.625497020 0.360065400
0.673856020 0.569522300 0.663403790
0.513820880 0.684917630 0.334504850
0.397723060 0.619778210 0.675500050
0.566363310 0.333622220 0.701004480
0.544966350 0.277671430 0.587820620
0.831548530 0.782555200 0.699389800
0.121075070 0.364768310 0.671872010
0.159914360 0.650883510 0.621602550
0.758628030 0.432044980 0.758719790
0.528330000 0.572666500 0.768594310
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
0.613896060 0.233387690 0.563370100
0.081336710 0.018626190 0.618347100
0.770181070 0.860580220 0.695494830
0.145670030 0.267237110 0.672548500
0.106396480 0.617431110 0.654113970
0.831429100 0.497310570 0.765956770
0.552222350 0.556248370 0.807030810
0.372940750 0.688722280 0.703978680
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
0.30433977 0.08932057 0.60954026
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34057536 0.35086471 0.53718264
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31923323 0.59879480 0.61536609
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33938764 0.84120303 0.53863973
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81250560 0.12199693 0.61658524
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83149856 0.35378783 0.53618280
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81608320 0.65735600 0.65289522
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83466175 0.85659232 0.54511604
0.96428920 0.38876740 0.65045862
0.54523697 0.21575176 0.65334113
0.62048119 0.48646722 0.72189747
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30772853 0.18865351 0.55285304
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35372134 0.44242182 0.59588841
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19142204 0.40587858 0.51467246
0.26096899 0.07372106 0.35657972
0.15096024 0.07577562 0.63681816
0.00764254 0.14816202 0.33641178
0.89585046 0.23152424 0.65754159
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37429358 0.68754510 0.56026580
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37169008 0.94305519 0.59219336
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18076599 0.86809104 0.51986777
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93516377 0.54619848 0.67693753
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78106763 0.20021111 0.55575469
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91413196 0.43035475 0.58631165
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69978031 0.43719394 0.51475549
0.75243957 0.10097192 0.36011575
0.66818420 0.09547691 0.65148056
0.50189555 0.18942720 0.33820949
0.39457857 0.14732636 0.66333351
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82370405 0.71932016 0.58674990
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88542094 0.97854329 0.59336930
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68734057 0.90884125 0.51951571
0.76985528 0.62549702 0.36006540
0.67385602 0.56952230 0.66340379
0.51382088 0.68491763 0.33450485
0.39772306 0.61977821 0.67550005
0.56636331 0.33362222 0.70100448
0.54496635 0.27767143 0.58782062
0.83154853 0.78255520 0.69938980
0.12107507 0.36476831 0.67187201
0.15991436 0.65088351 0.62160255
0.75862803 0.43204498 0.75871979
0.52833000 0.57266650 0.76859431
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
0.61389606 0.23338769 0.56337010
0.08133671 0.01862619 0.61834710
0.77018107 0.86058022 0.69549483
0.14567003 0.26723711 0.67254850
0.10639648 0.61743111 0.65411397
0.83142910 0.49731057 0.76595677
0.55222235 0.55624837 0.80703081
0.37294075 0.68872228 0.70397868
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96558411 0.87036822 14.28011416
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31867529 3.41893801 12.58494299
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.11071075 5.83484815 14.41659984
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30710177 8.19695151 12.61907923
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91731457 1.18877712 14.44516170
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10238805 3.44742183 12.56151906
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95217585 6.40548722 15.29582029
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13321118 8.34690968 12.77080415
9.39634254 3.78827395 15.23873640
5.31296351 2.10235419 15.30626692
6.04616727 4.74029226 16.91238292
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99860527 1.83830017 12.95206411
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44677393 4.31109979 13.96028299
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86527761 3.95501076 12.05758170
2.54296535 0.71836160 8.35383557
1.47100489 0.73838189 14.91917207
0.07447136 1.44373813 7.88134753
8.72945355 2.25604628 15.40467396
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64723642 6.69965947 13.12572788
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62186708 9.18943155 13.87371654
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76144165 8.45895688 12.17929576
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11253503 5.32233277 15.85907583
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61097293 1.95092112 13.02004304
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90759434 4.19351440 13.73592172
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81888327 4.26015765 12.05952690
7.33201195 0.98390270 8.43667655
6.51100066 0.93035756 15.26267809
4.89063085 1.84583925 7.92346370
3.84489985 1.43559520 15.54036521
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02643585 7.00928582 13.74618890
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62782497 9.53523895 13.90126608
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69766646 8.85603997 12.17104781
7.50171620 6.09504312 8.43549697
6.56626869 5.54960754 15.54201170
5.00683508 6.67405656 7.83667258
3.87554077 6.03931721 15.82539901
5.51882533 3.25092167 16.42290864
5.31032650 2.70571927 13.77127338
8.10287497 7.62546829 16.38508043
1.17979423 3.55441914 15.74040245
1.55825670 6.34241720 14.56270563
7.39231429 4.20998454 17.77504445
5.14821659 5.58024563 18.00638154
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
5.98199966 2.27420434 13.19845442
0.79257093 0.18149956 14.48643799
7.50489080 8.38576905 16.29383032
1.41945539 2.60404392 15.75625104
1.03676135 6.01644631 15.32437277
8.10171121 4.84595333 17.94459010
5.38103129 5.42026212 18.90685957
3.63405401 6.71113029 16.49258724
--------------------------------------------------------------------------------------------------------
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) : 0.4234939E+04 (-0.2386132E+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 = 46148.25705640
-Hartree energ DENC = -76256.76647279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77671680
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01096139
eigenvalues EBANDS = -1929.39878052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.93939769 eV
energy without entropy = 4234.92843630 energy(sigma->0) = 4234.93574389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661633E+04 (-0.4561306E+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 = 46148.25705640
-Hartree energ DENC = -76256.76647279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77671680
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01467703
eigenvalues EBANDS = -6591.03540195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.69350810 eV
energy without entropy = -426.70818513 energy(sigma->0) = -426.69840045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160625E+03 (-0.5138393E+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 = 46148.25705640
-Hartree energ DENC = -76256.76647279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77671680
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13110459
eigenvalues EBANDS = -7107.21435428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.75603287 eV
energy without entropy = -942.88713746 energy(sigma->0) = -942.79973440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236985E+02 (-0.1232414E+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 = 46148.25705640
-Hartree energ DENC = -76256.76647279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77671680
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13923522
eigenvalues EBANDS = -7119.59233534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12588331 eV
energy without entropy = -955.26511853 energy(sigma->0) = -955.17229505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4077568E+00 (-0.4072364E+00)
number of electron 560.0000461 magnetization
augmentation part 51.8855479 magnetization
Broyden mixing:
rms(total) = 0.81181E+01 rms(broyden)= 0.81125E+01
rms(prec ) = 0.84310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -76256.76647279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77671680
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13783542
eigenvalues EBANDS = -7119.99869240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53364016 eV
energy without entropy = -955.67147558 energy(sigma->0) = -955.57958530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079776E+03 (-0.4712146E+02)
number of electron 560.0000390 magnetization
augmentation part 42.2434574 magnetization
Broyden mixing:
rms(total) = 0.37617E+01 rms(broyden)= 0.37593E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -77584.30183659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.62517187
PAW double counting = 45854.52201371 -45457.87781707
entropy T*S EENTRO = 0.09618292
eigenvalues EBANDS = -5744.59396431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55602209 eV
energy without entropy = -847.65220501 energy(sigma->0) = -847.58808306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6401455E+00 (-0.1474653E+01)
number of electron 560.0000391 magnetization
augmentation part 41.5624173 magnetization
Broyden mixing:
rms(total) = 0.14818E+01 rms(broyden)= 0.14816E+01
rms(prec ) = 0.15112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.2560 1.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -77804.69421069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.71659755
PAW double counting = 65378.72660469 -64981.75415313
entropy T*S EENTRO = 0.12239918
eigenvalues EBANDS = -5535.00734161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91587663 eV
energy without entropy = -847.03827581 energy(sigma->0) = -846.95667636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2953564E+00 (-0.1974400E+00)
number of electron 560.0000391 magnetization
augmentation part 41.7452560 magnetization
Broyden mixing:
rms(total) = 0.62830E+00 rms(broyden)= 0.62813E+00
rms(prec ) = 0.65110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
1.0552 1.0552 2.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -77905.53210172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.83897389
PAW double counting = 75805.11572571 -75408.15451960
entropy T*S EENTRO = 0.06672344
eigenvalues EBANDS = -5437.92954932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62052020 eV
energy without entropy = -846.68724365 energy(sigma->0) = -846.64276135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.1423476E-01 (-0.1195501E+00)
number of electron 560.0000392 magnetization
augmentation part 41.7416595 magnetization
Broyden mixing:
rms(total) = 0.21076E+00 rms(broyden)= 0.21035E+00
rms(prec ) = 0.22971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.4437 1.1026 1.1026 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78014.85846445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.22642216
PAW double counting = 82022.86659429 -81626.33127867
entropy T*S EENTRO = 0.05451028
eigenvalues EBANDS = -5332.53829644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60628545 eV
energy without entropy = -846.66079572 energy(sigma->0) = -846.62445554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.7743875E-01 (-0.2969524E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6944774 magnetization
Broyden mixing:
rms(total) = 0.13412E+00 rms(broyden)= 0.13404E+00
rms(prec ) = 0.15231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
2.5136 1.1995 1.1135 0.7922 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78054.77746521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66376395
PAW double counting = 83110.32543197 -82713.91952924
entropy T*S EENTRO = 0.07577275
eigenvalues EBANDS = -5293.87104830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52884670 eV
energy without entropy = -846.60461944 energy(sigma->0) = -846.55410428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.5385188E-01 (-0.1139416E-01)
number of electron 560.0000393 magnetization
augmentation part 41.6751331 magnetization
Broyden mixing:
rms(total) = 0.10840E+00 rms(broyden)= 0.10810E+00
rms(prec ) = 0.12574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.5279 1.3180 1.0737 0.8347 0.8347 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78077.04727508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06057844
PAW double counting = 82966.59629755 -82570.16039470
entropy T*S EENTRO = 0.11451545
eigenvalues EBANDS = -5272.01294387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47499482 eV
energy without entropy = -846.58951026 energy(sigma->0) = -846.51316663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1182988E-01 (-0.9176270E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6715883 magnetization
Broyden mixing:
rms(total) = 0.11250E+00 rms(broyden)= 0.11201E+00
rms(prec ) = 0.12681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.5612 1.2556 1.1071 0.8139 0.8139 0.4612 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78087.20253110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18136232
PAW double counting = 82818.94228204 -82422.47561926
entropy T*S EENTRO = 0.12751949
eigenvalues EBANDS = -5262.01040581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46316493 eV
energy without entropy = -846.59068443 energy(sigma->0) = -846.50567143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.4266006E-02 (-0.1420052E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6734953 magnetization
Broyden mixing:
rms(total) = 0.92711E-01 rms(broyden)= 0.91929E-01
rms(prec ) = 0.12274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.5542 1.4771 1.0537 0.9489 0.9489 0.6368 0.3473 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78088.40431668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26090153
PAW double counting = 82887.60210074 -82491.13391947
entropy T*S EENTRO = 0.12712478
eigenvalues EBANDS = -5260.89354923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46743094 eV
energy without entropy = -846.59455572 energy(sigma->0) = -846.50980586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2406820E-01 (-0.4202139E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6737458 magnetization
Broyden mixing:
rms(total) = 0.42991E-01 rms(broyden)= 0.42675E-01
rms(prec ) = 0.55548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.5465 1.9762 0.9671 0.9671 0.9829 0.9829 0.5609 0.3050 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78097.07332272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30756302
PAW double counting = 82706.79190072 -82310.29394503
entropy T*S EENTRO = 0.13316048
eigenvalues EBANDS = -5252.28294661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44336274 eV
energy without entropy = -846.57652323 energy(sigma->0) = -846.48774957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.1321574E-02 (-0.6924790E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6688062 magnetization
Broyden mixing:
rms(total) = 0.85007E-01 rms(broyden)= 0.84458E-01
rms(prec ) = 0.10206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
2.5408 2.1670 0.9524 0.9524 1.0151 1.0151 0.4739 0.4739 0.2629 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78115.11290843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46594303
PAW double counting = 82407.58257678 -82011.03882665
entropy T*S EENTRO = 0.13498889
eigenvalues EBANDS = -5234.45068532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44468432 eV
energy without entropy = -846.57967321 energy(sigma->0) = -846.48968061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.4639442E-02 (-0.1965817E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6655543 magnetization
Broyden mixing:
rms(total) = 0.55373E-01 rms(broyden)= 0.55071E-01
rms(prec ) = 0.70714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
2.5306 2.4491 1.0310 1.0310 1.0315 1.0315 0.8241 0.3655 0.3655 0.3037
0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78121.38254908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50324813
PAW double counting = 82343.57582719 -81947.02098246
entropy T*S EENTRO = 0.14023063
eigenvalues EBANDS = -5228.23004667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44004487 eV
energy without entropy = -846.58027551 energy(sigma->0) = -846.48678842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.2600366E-02 (-0.1000788E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6677771 magnetization
Broyden mixing:
rms(total) = 0.39051E-01 rms(broyden)= 0.38933E-01
rms(prec ) = 0.49278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
2.5993 2.5993 1.1960 1.1960 1.0545 1.0545 0.7812 0.7812 0.3774 0.3774
0.2934 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78130.24862752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53255856
PAW double counting = 82253.51346253 -81856.93178087
entropy T*S EENTRO = 0.13929542
eigenvalues EBANDS = -5219.41658001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43744451 eV
energy without entropy = -846.57673993 energy(sigma->0) = -846.48387631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.1071156E-02 (-0.1567662E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6691970 magnetization
Broyden mixing:
rms(total) = 0.31862E-01 rms(broyden)= 0.31530E-01
rms(prec ) = 0.37503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.7955 2.5732 1.1692 1.1692 1.0975 1.0975 0.7369 0.7369 0.5812 0.3442
0.3442 0.3081 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78139.80850037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55460281
PAW double counting = 82219.37506231 -81822.77896522
entropy T*S EENTRO = 0.14421563
eigenvalues EBANDS = -5209.89915821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43851566 eV
energy without entropy = -846.58273130 energy(sigma->0) = -846.48658754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3792009E-03 (-0.6175169E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6704992 magnetization
Broyden mixing:
rms(total) = 0.13846E-01 rms(broyden)= 0.13730E-01
rms(prec ) = 0.17773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0342
2.9259 2.5408 1.1530 1.1530 1.1507 1.1507 0.8847 0.8847 0.6613 0.6613
0.3575 0.3575 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78144.62806888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57021913
PAW double counting = 82214.00665066 -81817.40239004
entropy T*S EENTRO = 0.14332067
eigenvalues EBANDS = -5205.10285378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43889486 eV
energy without entropy = -846.58221553 energy(sigma->0) = -846.48666842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2377966E-02 (-0.1550975E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6707576 magnetization
Broyden mixing:
rms(total) = 0.10011E-01 rms(broyden)= 0.99777E-02
rms(prec ) = 0.12994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
3.2682 2.5738 1.9942 1.0774 1.0774 1.0098 0.9139 0.9139 0.8758 0.8758
0.5549 0.3587 0.3587 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78150.58888080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59166080
PAW double counting = 82244.49079375 -81847.88451902
entropy T*S EENTRO = 0.14454904
eigenvalues EBANDS = -5199.16910398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44127283 eV
energy without entropy = -846.58582187 energy(sigma->0) = -846.48945584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3918073E-02 (-0.1259112E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6697883 magnetization
Broyden mixing:
rms(total) = 0.12498E-01 rms(broyden)= 0.12463E-01
rms(prec ) = 0.14881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
3.6867 2.6119 2.3534 1.1222 1.1222 0.9558 0.9558 1.0166 1.0166 0.7981
0.5790 0.5790 0.3560 0.3560 0.2993 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78158.34257138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61699599
PAW double counting = 82279.56916838 -81882.96283246
entropy T*S EENTRO = 0.14593242
eigenvalues EBANDS = -5191.44611125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44519090 eV
energy without entropy = -846.59112333 energy(sigma->0) = -846.49383504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1941112E-02 (-0.5127180E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6687141 magnetization
Broyden mixing:
rms(total) = 0.90845E-02 rms(broyden)= 0.90788E-02
rms(prec ) = 0.10675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
4.2357 2.5994 2.4631 1.2005 1.2005 1.0595 1.0595 1.0503 1.0503 0.7918
0.6496 0.6496 0.5226 0.3568 0.3568 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78161.73545027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62915810
PAW double counting = 82294.66702418 -81898.06265633
entropy T*S EENTRO = 0.14594026
eigenvalues EBANDS = -5188.06537534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44713201 eV
energy without entropy = -846.59307227 energy(sigma->0) = -846.49577877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.1489225E-02 (-0.6782226E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6685787 magnetization
Broyden mixing:
rms(total) = 0.43187E-02 rms(broyden)= 0.42152E-02
rms(prec ) = 0.51111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
5.2329 2.6885 2.4090 1.2164 1.2164 1.1018 1.1018 1.0706 1.0706 0.8048
0.8048 0.6602 0.6602 0.5633 0.3569 0.3569 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78163.96830624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63423233
PAW double counting = 82298.68858979 -81902.08479455
entropy T*S EENTRO = 0.14532759
eigenvalues EBANDS = -5185.83789755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44862124 eV
energy without entropy = -846.59394883 energy(sigma->0) = -846.49706377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.9770163E-03 (-0.1020988E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6684834 magnetization
Broyden mixing:
rms(total) = 0.49326E-02 rms(broyden)= 0.49185E-02
rms(prec ) = 0.57380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
5.7376 2.7315 2.4428 1.3591 1.3591 1.1031 1.1031 1.0945 1.0945 0.9377
0.9377 0.6849 0.6849 0.6541 0.5686 0.3569 0.3569 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78165.57791512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63676221
PAW double counting = 82298.02579618 -81901.42303093
entropy T*S EENTRO = 0.14533134
eigenvalues EBANDS = -5184.23076933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44959826 eV
energy without entropy = -846.59492960 energy(sigma->0) = -846.49804204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.5100845E-03 (-0.8043235E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6684339 magnetization
Broyden mixing:
rms(total) = 0.13214E-02 rms(broyden)= 0.12863E-02
rms(prec ) = 0.16273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
6.7176 3.0491 2.5033 2.0434 1.1298 1.1298 1.0437 1.0437 1.1729 1.1091
1.1091 0.8987 0.6881 0.6881 0.6630 0.5793 0.3569 0.3569 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.25654315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63617756
PAW double counting = 82298.17870751 -81901.57693401
entropy T*S EENTRO = 0.14551438
eigenvalues EBANDS = -5183.55125801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45010834 eV
energy without entropy = -846.59562272 energy(sigma->0) = -846.49861313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.4463594E-03 (-0.3343381E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6683799 magnetization
Broyden mixing:
rms(total) = 0.11572E-02 rms(broyden)= 0.11459E-02
rms(prec ) = 0.14861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
6.9826 3.0846 2.5561 2.2480 1.1313 1.1313 1.1036 1.1036 1.0730 1.0730
0.9619 0.9619 0.9748 0.6837 0.6837 0.5944 0.5944 0.3569 0.3569 0.2992
0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.75911890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63570389
PAW double counting = 82298.44628106 -81901.84523686
entropy T*S EENTRO = 0.14537289
eigenvalues EBANDS = -5183.04778416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45055470 eV
energy without entropy = -846.59592759 energy(sigma->0) = -846.49901233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7579626E-04 (-0.1163528E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6683874 magnetization
Broyden mixing:
rms(total) = 0.72051E-03 rms(broyden)= 0.71810E-03
rms(prec ) = 0.86083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
7.1725 3.1879 2.5227 2.0077 1.3726 1.3726 1.1269 1.1269 1.0334 1.0334
1.0638 0.9940 0.9940 0.6829 0.6829 0.6295 0.6295 0.5652 0.3569 0.3569
0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.84778683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63562738
PAW double counting = 82297.81569905 -81901.21444876
entropy T*S EENTRO = 0.14538707
eigenvalues EBANDS = -5182.95933580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45063050 eV
energy without entropy = -846.59601756 energy(sigma->0) = -846.49909285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4914130E-04 (-0.3773714E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6683956 magnetization
Broyden mixing:
rms(total) = 0.67156E-03 rms(broyden)= 0.67102E-03
rms(prec ) = 0.80844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
7.5658 3.3500 2.6823 2.2753 2.2753 1.1313 1.1313 1.1098 1.1098 1.0641
1.0641 0.9657 0.9657 0.8134 0.8134 0.6974 0.6974 0.6382 0.5887 0.3569
0.3569 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.86501234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63536419
PAW double counting = 82298.19981387 -81901.59850531
entropy T*S EENTRO = 0.14534318
eigenvalues EBANDS = -5182.94191061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45067964 eV
energy without entropy = -846.59602281 energy(sigma->0) = -846.49912736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4935053E-04 (-0.5414768E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6684345 magnetization
Broyden mixing:
rms(total) = 0.40891E-03 rms(broyden)= 0.39956E-03
rms(prec ) = 0.50794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
7.8565 3.7213 2.6578 2.2506 2.2506 1.2313 1.2313 1.1107 1.1107 1.0064
1.0064 1.0525 1.0525 0.8110 0.8110 0.8186 0.6949 0.6949 0.5968 0.5968
0.3569 0.3569 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.90464326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63509597
PAW double counting = 82297.74079888 -81901.13916927
entropy T*S EENTRO = 0.14534361
eigenvalues EBANDS = -5182.90238231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45072899 eV
energy without entropy = -846.59607259 energy(sigma->0) = -846.49917686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1005887E-04 (-0.1830050E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6684489 magnetization
Broyden mixing:
rms(total) = 0.40089E-03 rms(broyden)= 0.40048E-03
rms(prec ) = 0.48661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
7.8359 3.7014 2.6934 2.2723 2.2723 1.2962 1.2962 1.1044 1.1044 1.0202
1.0202 1.0583 1.0583 0.8579 0.7653 0.7653 0.2992 0.2992 0.3569 0.3569
0.6773 0.6773 0.5670 0.5952 0.5952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.91411434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63506658
PAW double counting = 82297.49977453 -81900.89812855
entropy T*S EENTRO = 0.14531230
eigenvalues EBANDS = -5182.89287695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45073905 eV
energy without entropy = -846.59605135 energy(sigma->0) = -846.49917648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2926237E-05 (-0.5834561E-07)
number of electron 560.0000392 magnetization
augmentation part 41.6684489 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.25705640
-Hartree energ DENC = -78166.90913542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63522529
PAW double counting = 82297.42734937 -81900.82569339
entropy T*S EENTRO = 0.14529540
eigenvalues EBANDS = -5182.89801061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45074197 eV
energy without entropy = -846.59603737 energy(sigma->0) = -846.49917377
--------------------------------------------------------------------------------------------------------
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 -90.0759 2 -90.0923 3 -90.1237 4 -89.9019 5 -89.9501
6 -90.0865 7 -90.2836 8 -90.0220 9 -90.0472 10 -89.6782
11 -89.9015 12 -90.2098 13 -90.0842 14 -90.0119 15 -90.2021
16 -90.0516 17 -90.9313 18 -89.9061 19 -90.1761 20 -90.0538
21 -90.2198 22 -89.9989 23 -89.9774 24 -90.5259 25 -89.9068
26 -90.3277 27 -90.0648 28 -91.0217 29 -90.6326 30 -90.4016
31 -90.3663 32 -75.4554 33 -76.0724 34 -75.9667 35 -75.9978
36 -76.4533 37 -75.9231 38 -75.9622 39 -75.6291 40 -75.9661
41 -76.1231 42 -75.9881 43 -75.7267 44 -75.9528 45 -76.2460
46 -75.9261 47 -76.4559 48 -75.4372 49 -75.9089 50 -75.9218
51 -75.7707 52 -76.4406 53 -76.0329 54 -75.9790 55 -76.0973
56 -75.9737 57 -76.0870 58 -75.9841 59 -76.1342 60 -75.9198
61 -75.8866 62 -76.3009 63 -75.4442 64 -76.2446 65 -75.9272
66 -76.6786 67 -76.4871 68 -76.1851 69 -75.9278 70 -76.3660
71 -75.9855 72 -76.1612 73 -75.9795 74 -76.3247 75 -75.9950
76 -76.5238 77 -76.0457 78 -76.1981 79 -75.4427 80 -75.8679
81 -75.9077 82 -76.3658 83 -76.4918 84 -75.9775 85 -75.9569
86 -76.7081 87 -75.9950 88 -76.3144 89 -75.9918 90 -76.2232
91 -75.9312 92 -75.9705 93 -75.9468 94 -76.0442 95 -76.1797
96 -76.1552 97 -76.1474 98 -76.1092 99 -75.6447 100 -75.6477
101 -76.2940 102 -38.9370 103 -40.6868 104 -38.9499 105 -40.6659
106 -38.9195 107 -40.7146 108 -38.9382 109 -40.7204 110 -40.1798
111 -40.2126 112 -40.4120 113 -39.9663 114 -39.6668 115 -40.0171
116 -40.9278 117 -40.2185
E-fermi : -2.2845 XC(G=0): -6.1331 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1801 2.00000
2 -21.6627 2.00000
3 -21.5978 2.00000
4 -21.5042 2.00000
5 -21.4738 2.00000
6 -21.3701 2.00000
7 -21.3529 2.00000
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35 -20.1731 2.00000
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199 -4.3076 2.00000
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215 -3.8595 2.00000
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236 -3.4046 2.00000
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238 -3.3888 2.00000
239 -3.3652 2.00000
240 -3.3476 2.00000
241 -3.3406 2.00000
242 -3.2924 2.00000
243 -3.2850 2.00000
244 -3.2698 2.00000
245 -3.2521 2.00000
246 -3.2279 2.00000
247 -3.1775 2.00000
248 -3.1446 2.00000
249 -3.1380 2.00000
250 -3.1327 2.00000
251 -3.1033 2.00000
252 -3.0949 2.00000
253 -3.0610 2.00000
254 -3.0466 2.00000
255 -3.0100 2.00000
256 -2.9874 2.00001
257 -2.9762 2.00001
258 -2.9424 2.00003
259 -2.9385 2.00004
260 -2.9223 2.00006
261 -2.9191 2.00007
262 -2.8888 2.00017
263 -2.8641 2.00033
264 -2.8536 2.00043
265 -2.8327 2.00074
266 -2.8089 2.00132
267 -2.7493 2.00490
268 -2.7301 2.00716
269 -2.6782 2.01768
270 -2.6521 2.02605
271 -2.6392 2.03097
272 -2.5840 2.05554
273 -2.5305 2.07091
274 -2.5174 2.06970
275 -2.4802 2.04551
276 -2.4773 2.04189
277 -2.4374 1.96075
278 -2.4158 1.88760
279 -2.3840 1.73728
280 -2.3757 1.68956
281 2.7035 -0.00000
282 3.1199 0.00000
283 3.6417 0.00000
284 4.0244 0.00000
285 4.3724 0.00000
286 4.3858 0.00000
287 4.4717 0.00000
288 4.5724 0.00000
289 4.6710 0.00000
290 4.8501 0.00000
291 4.9763 0.00000
292 5.0113 0.00000
293 5.1031 0.00000
294 5.2216 0.00000
295 5.3016 0.00000
296 5.3495 0.00000
297 5.4052 0.00000
298 5.4606 0.00000
299 5.5137 0.00000
300 5.5611 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57535.40617 57725.17304-69112.51109 14.48927 303.54393 -231.45404
Hartree 67686.35982 67453.93474-56973.39742 31.82359 291.97222 -114.99855
E(xc) -2611.02367 -2608.84613 -2610.71682 0.90628 -0.07611 -0.48170
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Total -16.1759016 -27.6142840 -42.1699744 6.7307923 -0.0332015 1.2237488
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.876E+02 -.879E+02 0.445E+02 0.703E-12 0.142E-12 -.682E-12 0.876E+02 0.879E+02 -.443E+02 -.375E-02 -.133E-02 -.122E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035074 0.034290 0.023064
3.58065 1.22216 7.20237 -0.061540 -0.053617 0.025719
2.96558 0.87037 14.28011 -0.027871 0.060603 -0.152050
0.91763 3.88766 3.51309 -0.028427 -0.004969 0.098664
0.84938 3.73618 10.84339 -0.189241 0.294927 -0.598742
3.36384 3.62790 5.36278 0.018701 0.006520 0.071858
3.31868 3.41894 12.58494 0.024550 0.162937 0.267306
1.19462 6.16473 8.95528 -0.041416 -0.138824 0.111699
3.63807 6.09720 7.19090 0.017323 0.016306 0.108339
3.11071 5.83485 14.41660 -0.453773 -0.025376 -0.790331
1.04515 8.74535 3.44062 0.017494 -0.003677 0.106255
0.79931 8.55019 10.86674 0.263590 -0.075822 -0.042559
3.44327 8.50887 5.35962 -0.006141 -0.042081 0.102894
3.30710 8.19695 12.61908 0.037170 -0.191961 0.141665
6.02722 1.70194 9.06670 0.058604 -0.090146 -0.226193
8.41137 0.97806 7.22696 0.070705 0.002782 0.006319
7.91731 1.18878 14.44516 0.044808 0.012296 -0.010840
5.75312 3.60997 3.48643 0.011663 0.019177 0.099106
5.78579 4.15253 10.80634 -0.164074 0.874238 -0.297745
8.19149 3.40094 5.38287 0.025486 0.007071 0.093279
8.10239 3.44742 12.56152 0.056715 -0.006986 0.014378
6.09912 6.62892 9.02959 -0.056699 -0.059164 0.113688
8.47371 5.90592 7.15372 0.000443 0.033973 0.083717
7.95218 6.40549 15.29582 -0.186946 -0.096422 0.077372
5.82431 8.48726 3.46446 -0.002762 0.018539 0.099243
5.68854 9.02657 10.85883 0.391155 -0.651648 0.557288
8.28989 8.29991 5.31138 0.007782 -0.008326 0.133880
8.13321 8.34691 12.77080 0.005380 -0.011975 0.041173
9.39634 3.78827 15.23874 0.028842 0.028184 0.068015
5.31296 2.10235 15.30627 -0.081942 0.244022 0.120108
6.04617 4.74029 16.91238 1.349036 -0.875067 -0.377722
0.63546 0.18203 2.42785 -0.012318 -0.006883 -0.036072
0.73207 0.31376 10.27931 -0.123544 0.008611 -0.082020
2.87554 2.37976 6.29488 -0.005731 0.042875 -0.022492
2.99861 1.83830 12.95206 -0.000512 0.001930 0.055999
1.44258 2.65182 2.52740 0.008362 0.003202 -0.047208
1.45982 2.72874 9.72879 -0.022259 -0.078674 -0.034705
4.01271 4.80434 6.28263 0.008355 -0.109705 -0.059858
3.44677 4.31110 13.96028 0.008580 0.015932 0.004530
4.47080 3.04400 4.31939 0.059719 -0.023765 -0.054718
4.30768 3.68722 11.26732 -0.501217 -0.658728 1.372420
2.10813 4.27747 4.56105 -0.071470 0.018571 -0.058886
1.86528 3.95501 12.05758 -0.013656 -0.006791 0.005758
2.54297 0.71836 8.35384 0.043405 -0.000924 -0.026886
1.47100 0.73838 14.91917 -0.066021 -0.022735 0.007016
0.07447 1.44374 7.88135 -0.020281 0.026454 -0.040023
8.72945 2.25605 15.40467 -0.014867 -0.013391 -0.000674
0.43282 5.10407 2.57692 0.004329 -0.000682 -0.024338
0.62879 5.16990 10.11027 -0.208175 0.091433 -0.303877
2.94232 7.26556 6.29074 -0.022225 0.083791 -0.068599
3.64724 6.69966 13.12573 -0.018772 0.161122 0.087049
1.55355 7.46494 2.50534 0.002211 -0.015781 -0.039328
1.34154 7.61766 9.66182 -0.032820 0.083643 0.051712
4.04763 9.70253 6.29233 0.017914 -0.063626 -0.044957
3.62187 9.18943 13.87372 0.015291 -0.058663 -0.052396
4.58206 7.92083 4.35471 0.065747 0.006151 -0.046712
4.22387 8.51366 11.33720 0.434065 0.275276 -0.512347
2.21342 9.14452 4.50882 -0.070868 0.020021 -0.059598
1.76144 8.45896 12.17930 -0.059712 0.013134 -0.030005
2.63791 5.65983 8.40368 0.026716 0.019215 -0.055773
0.21787 6.29261 7.66720 0.002208 0.043040 -0.053730
9.11254 5.32233 15.85908 -0.043996 0.018720 -0.000784
5.37499 9.65934 2.45523 0.032685 -0.019474 -0.033419
5.54627 0.81586 10.35004 0.081255 -0.053481 0.244859
7.90330 1.93310 6.01566 -0.023940 0.064914 -0.031899
7.61097 1.95092 13.02004 -0.006480 -0.024462 0.021285
6.27660 2.34148 2.54339 -0.002379 -0.011182 -0.040628
6.35765 3.19769 9.61702 0.053039 -0.045166 0.195406
8.50401 4.36893 6.64983 -0.004416 -0.110408 -0.089067
8.90759 4.19351 13.73592 -0.008402 0.007208 -0.013036
9.43985 3.24281 4.36181 0.098775 -0.018598 -0.079385
9.16057 3.21527 11.41894 1.161244 -0.276821 -1.783241
6.91752 3.98328 4.56456 -0.074945 0.020454 -0.057688
6.81888 4.26016 12.05953 -0.087764 0.038038 -0.042029
7.33201 0.98390 8.43668 -0.103340 0.031509 0.065219
6.51100 0.93036 15.26268 -0.067816 0.056537 0.045959
4.89063 1.84584 7.92346 0.038417 0.016494 0.051721
3.84490 1.43560 15.54037 0.164897 0.056301 0.083466
5.33828 4.79881 2.48351 0.016799 0.010684 -0.053895
5.66636 5.67604 10.26968 -0.178553 0.015275 -0.305481
7.98832 6.81285 5.89714 -0.020306 0.073734 -0.067800
8.02644 7.00929 13.74619 -0.006397 -0.017718 0.029756
6.31671 7.20436 2.52549 0.008700 -0.002751 -0.035809
6.25662 8.12866 9.63391 -0.013249 0.113704 -0.053944
8.60621 9.23844 6.60336 0.004961 -0.077831 -0.064505
8.62782 9.53524 13.90127 -0.010111 0.035992 0.014651
9.53717 8.16664 4.29089 0.097362 -0.004282 -0.077481
9.06503 8.10797 11.39279 -0.804854 0.199406 1.795905
7.01990 8.89665 4.49628 -0.084577 0.052672 -0.080793
6.69767 8.85604 12.17105 -0.060549 0.021201 -0.027387
7.50172 6.09504 8.43550 -0.002315 -0.016530 -0.025570
6.56627 5.54961 15.54201 -0.334913 0.117769 0.477625
5.00684 6.67406 7.83667 -0.030881 0.014664 -0.080337
3.87554 6.03932 15.82540 0.342385 0.177961 0.615613
5.51883 3.25092 16.42291 -0.300646 0.439592 0.086683
5.31033 2.70572 13.77127 -0.043287 -0.022767 0.050515
8.10287 7.62547 16.38508 0.038264 -0.030827 0.013069
1.17979 3.55442 15.74040 -0.050883 0.036996 -0.023721
1.55826 6.34242 14.56271 0.043598 -0.037571 0.026509
7.39231 4.20998 17.77504 -0.404455 0.081931 -0.077164
5.14822 5.58025 18.00638 -0.577320 0.265785 -1.687565
0.94317 1.12583 2.52410 -0.000866 -0.007052 0.007133
1.88421 2.93589 1.71068 0.006620 -0.012001 0.022901
0.87289 5.99837 2.57787 -0.000959 -0.010058 0.012840
1.98471 7.71363 1.67129 0.000962 -0.009058 0.037605
5.71013 0.85173 2.54231 0.001159 -0.016655 -0.010616
6.65283 2.60701 1.68821 0.002184 -0.006443 0.028553
5.71277 5.72099 2.54868 0.005498 -0.008854 0.010262
6.70632 7.45709 1.67235 0.008186 -0.011390 0.034218
5.98200 2.27420 13.19845 0.020105 -0.012367 -0.013574
0.79257 0.18150 14.48644 0.005192 0.010504 0.004144
7.50489 8.38577 16.29383 -0.003562 0.026015 -0.009846
1.41946 2.60404 15.75625 0.011605 -0.027103 -0.004038
1.03676 6.01645 15.32437 -0.028791 0.036431 -0.005669
8.10171 4.84595 17.94459 0.081545 0.187092 0.015089
5.38103 5.42026 18.90686 0.479572 -0.327801 1.377307
3.63405 6.71113 16.49259 0.049947 -0.342796 -0.390046
-----------------------------------------------------------------------------------
total drift: -0.027928 -0.009726 0.017256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4507419734 eV
energy without entropy= -846.5960373723 energy(sigma->0) = -846.49917377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.121
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 0.504 2.122
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 0.525 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 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.233
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.930 0.454 2.000
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.892 0.433 1.925
29 0.621 0.946 0.465 2.032
30 0.624 0.968 0.489 2.082
31 0.613 0.919 0.444 1.976
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 2.990 0.006 4.232
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 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 2.984 0.006 4.230
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.948 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 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 2.973 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 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 2.960 0.006 4.203
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 2.957 0.006 4.202
93 1.230 3.008 0.005 4.243
94 1.238 2.979 0.010 4.226
95 1.227 2.993 0.004 4.224
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 2.957 0.010 4.213
100 1.246 2.945 0.011 4.201
101 1.244 2.968 0.012 4.224
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.152 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 0.162 0.007 0.001 0.169
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): 1069.927
User time (sec): 876.035
System time (sec): 193.891
Elapsed time (sec): 1070.139
Maximum memory used (kb): 949728.
Average memory used (kb): N/A
Minor page faults: 312184
Major page faults: 0
Voluntary context switches: 26083