./iterations/neb0_image09_iter18_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 01:20:23
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 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 43 1.64 39 1.64 35 1.66 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- 39 1.62 94 1.63 99 1.63 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 0.340 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 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 0.815 0.657 0.653- 97 1.65 92 1.65 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.217 0.654- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.621 0.486 0.722- 101 1.63 95 1.64 92 1.66 100 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 1.66
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.64
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 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.561- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
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 0.652- 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 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.571 0.664- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.620 0.675- 117 0.96 10 1.63
95 0.564 0.336 0.701- 30 1.62 31 1.64
96 0.545 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.757 0.433 0.760- 115 0.97 31 1.67
101 0.528 0.572 0.767- 116 0.98 31 1.63
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.861 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.107 0.617 0.654- 99 0.98
115 0.830 0.499 0.766- 100 0.97
116 0.551 0.557 0.807- 101 0.98
117 0.372 0.686 0.704- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304275590 0.089373640 0.609433140
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340982460 0.351534390 0.537561450
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318593840 0.599141300 0.615087490
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339548590 0.840710050 0.538753010
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812605340 0.122096540 0.616642220
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831548460 0.353771380 0.536184630
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814988800 0.656833900 0.653006070
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834720130 0.856600790 0.545140300
0.964279870 0.388795950 0.650526370
0.544992380 0.217052440 0.653574530
0.621458910 0.486137610 0.721867340
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307526570 0.188837640 0.552866430
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353957470 0.442958460 0.596096590
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191562950 0.405917900 0.514704530
0.260968990 0.073721060 0.356579720
0.150862830 0.075594200 0.636851250
0.007642540 0.148162020 0.336411780
0.895830430 0.231586790 0.657594020
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374429930 0.687896170 0.560596650
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371844700 0.943017250 0.592110670
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180792020 0.867979390 0.519855800
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934614060 0.545956120 0.677072830
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781186280 0.200150070 0.555786530
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914333000 0.430349720 0.586269420
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699689640 0.437262220 0.514707910
0.752439570 0.100971920 0.360115750
0.667912870 0.095901980 0.651553130
0.501895550 0.189427200 0.338209490
0.394854010 0.147397460 0.663359670
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.824000090 0.719155350 0.586753670
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885428250 0.978687930 0.593406140
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687277020 0.908836940 0.519484730
0.769855280 0.625497020 0.360065400
0.671584610 0.570958670 0.663923110
0.513820880 0.684917630 0.334504850
0.398458060 0.619682700 0.675448660
0.563966440 0.336230770 0.700887400
0.544669520 0.277351320 0.587653130
0.831653040 0.782431620 0.699418400
0.121017740 0.364867760 0.671888200
0.159852460 0.650601160 0.621732030
0.756616280 0.433487780 0.759511800
0.527522650 0.571757300 0.766905740
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
0.614008650 0.233145080 0.563243770
0.081326480 0.018487160 0.618366350
0.770151180 0.860514850 0.695462990
0.145821430 0.267278460 0.672615740
0.106652820 0.617489770 0.654337870
0.829809360 0.499491170 0.766158060
0.551219260 0.557332240 0.806932710
0.372445620 0.686384060 0.703729070
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
0.30427559 0.08937364 0.60943314
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34098246 0.35153439 0.53756145
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31859384 0.59914130 0.61508749
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33954859 0.84071005 0.53875301
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81260534 0.12209654 0.61664222
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154846 0.35377138 0.53618463
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81498880 0.65683390 0.65300607
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83472013 0.85660079 0.54514030
0.96427987 0.38879595 0.65052637
0.54499238 0.21705244 0.65357453
0.62145891 0.48613761 0.72186734
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30752657 0.18883764 0.55286643
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35395747 0.44295846 0.59609659
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19156295 0.40591790 0.51470453
0.26096899 0.07372106 0.35657972
0.15086283 0.07559420 0.63685125
0.00764254 0.14816202 0.33641178
0.89583043 0.23158679 0.65759402
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37442993 0.68789617 0.56059665
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37184470 0.94301725 0.59211067
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18079202 0.86797939 0.51985580
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93461406 0.54595612 0.67707283
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78118628 0.20015007 0.55578653
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91433300 0.43034972 0.58626942
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69968964 0.43726222 0.51470791
0.75243957 0.10097192 0.36011575
0.66791287 0.09590198 0.65155313
0.50189555 0.18942720 0.33820949
0.39485401 0.14739746 0.66335967
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82400009 0.71915535 0.58675367
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88542825 0.97868793 0.59340614
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68727702 0.90883694 0.51948473
0.76985528 0.62549702 0.36006540
0.67158461 0.57095867 0.66392311
0.51382088 0.68491763 0.33450485
0.39845806 0.61968270 0.67544866
0.56396644 0.33623077 0.70088740
0.54466952 0.27735132 0.58765313
0.83165304 0.78243162 0.69941840
0.12101774 0.36486776 0.67188820
0.15985246 0.65060116 0.62173203
0.75661628 0.43348778 0.75951180
0.52752265 0.57175730 0.76690574
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
0.61400865 0.23314508 0.56324377
0.08132648 0.01848716 0.61836635
0.77015118 0.86051485 0.69546299
0.14582143 0.26727846 0.67261574
0.10665282 0.61748977 0.65433787
0.82980936 0.49949117 0.76615806
0.55121926 0.55733224 0.80693271
0.37244562 0.68638406 0.70372907
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96495872 0.87088535 14.27760459
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32264220 3.42546359 12.59381763
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10448033 5.83822455 14.41007289
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30867012 8.19214775 12.62173312
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91828647 1.18974776 14.44649660
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10287429 3.44726153 12.56156193
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.94151166 6.40039971 15.29841725
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13378006 8.34699221 12.77137250
9.39625162 3.78855215 15.24032363
5.31058015 2.11502843 15.31173494
6.05569449 4.73708044 16.91167704
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99663731 1.84009439 12.95237780
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44907485 4.31632898 13.96516016
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86665068 3.95539391 12.05833302
2.54296535 0.71836160 8.35383557
1.47005569 0.73661407 14.91994729
0.07447136 1.44373813 7.88134753
8.72925838 2.25665579 15.40590227
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64856506 6.70308041 13.13347893
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62337375 9.18906185 13.87177930
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76169530 8.45786893 12.17901533
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10717848 5.31997114 15.86224560
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61212909 1.95032633 13.02078897
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90955334 4.19346538 13.73493237
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81799975 4.26082300 12.05841221
7.33201195 0.98390270 8.43667655
6.50835674 0.93449958 15.26437823
4.89063085 1.84583925 7.92346370
3.84758383 1.43628802 15.54097807
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02932056 7.00767986 13.74627722
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62789621 9.53664837 13.90212916
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69704721 8.85599797 12.17032202
7.50171620 6.09504312 8.43549697
6.54413535 5.56360399 15.55417817
5.00683508 6.67405656 7.83667258
3.88270284 6.03838653 15.82419506
5.49546946 3.27634022 16.42016572
5.30743410 2.70260001 13.76734948
8.10389335 7.62426408 16.38575046
1.17923558 3.55538821 15.74078175
1.55765352 6.33966590 14.56573904
7.37271115 4.22404364 17.79359941
5.14034951 5.57138609 17.96682227
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
5.98309677 2.27184027 13.19549481
0.79247125 0.18014480 14.48688897
7.50459955 8.38513206 16.29308438
1.42093068 2.60444684 15.75782632
1.03925921 6.01701792 15.32961823
8.08592794 4.86720180 17.94930586
5.37125686 5.43082369 18.90456131
3.62922930 6.68834592 16.48673946
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1349
Maximum index for augmentation-charges 1353 (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) : 0.4235424E+04 (-0.2386139E+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 = 46148.69781533
-Hartree energ DENC = -76256.88470085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81103872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01437906
eigenvalues EBANDS = -1929.27478027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.42366840 eV
energy without entropy = 4235.40928933 energy(sigma->0) = 4235.41887538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662006E+04 (-0.4561492E+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 = 46148.69781533
-Hartree energ DENC = -76256.88470085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81103872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01608791
eigenvalues EBANDS = -6591.28298845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58283094 eV
energy without entropy = -426.59891885 energy(sigma->0) = -426.58819358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162031E+03 (-0.5139874E+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 = 46148.69781533
-Hartree energ DENC = -76256.88470085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81103872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15479949
eigenvalues EBANDS = -7107.62475080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78588171 eV
energy without entropy = -942.94068120 energy(sigma->0) = -942.83748154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237474E+02 (-0.1232917E+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 = 46148.69781533
-Hartree energ DENC = -76256.88470085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81103872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16117412
eigenvalues EBANDS = -7120.00586538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16062166 eV
energy without entropy = -955.32179578 energy(sigma->0) = -955.21434637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4076170E+00 (-0.4070798E+00)
number of electron 560.0000455 magnetization
augmentation part 51.8786443 magnetization
Broyden mixing:
rms(total) = 0.81198E+01 rms(broyden)= 0.81142E+01
rms(prec ) = 0.84326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -76256.88470085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81103872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16054983
eigenvalues EBANDS = -7120.41285811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56823868 eV
energy without entropy = -955.72878851 energy(sigma->0) = -955.62175529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079464E+03 (-0.4711638E+02)
number of electron 560.0000380 magnetization
augmentation part 42.2391781 magnetization
Broyden mixing:
rms(total) = 0.37614E+01 rms(broyden)= 0.37590E+01
rms(prec ) = 0.37952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -77583.43778489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.64239161
PAW double counting = 45872.24539023 -45475.60047681
entropy T*S EENTRO = 0.07498420
eigenvalues EBANDS = -5745.96137679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62188613 eV
energy without entropy = -847.69687033 energy(sigma->0) = -847.64688086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6251707E+00 (-0.1473232E+01)
number of electron 560.0000379 magnetization
augmentation part 41.5573576 magnetization
Broyden mixing:
rms(total) = 0.14805E+01 rms(broyden)= 0.14802E+01
rms(prec ) = 0.15108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -77802.43865695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.75714859
PAW double counting = 65430.67111446 -65033.69942924
entropy T*S EENTRO = 0.12077659
eigenvalues EBANDS = -5537.82265523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99671547 eV
energy without entropy = -847.11749206 energy(sigma->0) = -847.03697433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2879217E+00 (-0.2267221E+00)
number of electron 560.0000384 magnetization
augmentation part 41.7732249 magnetization
Broyden mixing:
rms(total) = 0.61267E+00 rms(broyden)= 0.61255E+00
rms(prec ) = 0.63294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
1.0648 1.0648 2.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -77916.36211599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.82146331
PAW double counting = 75821.27748049 -75424.32604333
entropy T*S EENTRO = 0.03234860
eigenvalues EBANDS = -5427.56691318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70879379 eV
energy without entropy = -846.74114239 energy(sigma->0) = -846.71957665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1036112E+00 (-0.8761275E-01)
number of electron 560.0000383 magnetization
augmentation part 41.7064882 magnetization
Broyden mixing:
rms(total) = 0.15539E+00 rms(broyden)= 0.15521E+00
rms(prec ) = 0.16966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
2.4796 1.1239 1.1239 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78032.27315963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.64911563
PAW double counting = 82342.20020734 -81945.77565544
entropy T*S EENTRO = 0.03599146
eigenvalues EBANDS = -5315.85666827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60518260 eV
energy without entropy = -846.64117405 energy(sigma->0) = -846.61717975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2881392E-01 (-0.1750823E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6688656 magnetization
Broyden mixing:
rms(total) = 0.10992E+00 rms(broyden)= 0.10985E+00
rms(prec ) = 0.12144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.5366 1.3151 1.0640 0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78069.36975153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93042507
PAW double counting = 83159.25301070 -82762.88087310
entropy T*S EENTRO = 0.05675394
eigenvalues EBANDS = -5279.98092007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57636867 eV
energy without entropy = -846.63312261 energy(sigma->0) = -846.59528665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.2252517E-01 (-0.8657807E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6720324 magnetization
Broyden mixing:
rms(total) = 0.75820E-01 rms(broyden)= 0.75573E-01
rms(prec ) = 0.90294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.5261 1.5375 1.0172 0.7820 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78085.00210008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20702582
PAW double counting = 82907.98584932 -82511.53951081
entropy T*S EENTRO = 0.08008250
eigenvalues EBANDS = -5264.70017657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55384351 eV
energy without entropy = -846.63392600 energy(sigma->0) = -846.58053767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.1142718E-01 (-0.3695307E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6642080 magnetization
Broyden mixing:
rms(total) = 0.81451E-01 rms(broyden)= 0.80817E-01
rms(prec ) = 0.10199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.4373 2.1313 1.0237 1.0237 0.8635 0.8635 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78095.58885425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31334087
PAW double counting = 82721.07008060 -82324.59189353
entropy T*S EENTRO = 0.11621477
eigenvalues EBANDS = -5254.27629111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54241633 eV
energy without entropy = -846.65863110 energy(sigma->0) = -846.58115459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) : 0.2000621E-01 (-0.3875012E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6644032 magnetization
Broyden mixing:
rms(total) = 0.65187E-01 rms(broyden)= 0.64729E-01
rms(prec ) = 0.75330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.4923 2.0331 0.9963 0.9963 0.9236 0.9236 0.3330 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78102.41720059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38610897
PAW double counting = 82520.23271049 -82123.71525839
entropy T*S EENTRO = 0.13139788
eigenvalues EBANDS = -5247.55515479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52241012 eV
energy without entropy = -846.65380800 energy(sigma->0) = -846.56620941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.4204336E-02 (-0.2481008E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6645018 magnetization
Broyden mixing:
rms(total) = 0.29620E-01 rms(broyden)= 0.29383E-01
rms(prec ) = 0.42243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.5467 2.0341 1.0244 1.0244 0.9602 0.7532 0.7532 0.4105 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78108.02453672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43059724
PAW double counting = 82495.65506205 -82099.12284394
entropy T*S EENTRO = 0.13470574
eigenvalues EBANDS = -5242.00617647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51820579 eV
energy without entropy = -846.65291153 energy(sigma->0) = -846.56310770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.2686217E-02 (-0.6824998E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6677015 magnetization
Broyden mixing:
rms(total) = 0.33500E-01 rms(broyden)= 0.33351E-01
rms(prec ) = 0.42598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.5545 1.7926 1.1715 1.1715 1.0410 0.8165 0.6502 0.6502 0.3149 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78115.78704073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48115643
PAW double counting = 82453.32419141 -82056.77056462
entropy T*S EENTRO = 0.13806119
eigenvalues EBANDS = -5234.31630956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51551957 eV
energy without entropy = -846.65358076 energy(sigma->0) = -846.56153996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) : 0.3756401E-03 (-0.1190273E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6646813 magnetization
Broyden mixing:
rms(total) = 0.23601E-01 rms(broyden)= 0.23415E-01
rms(prec ) = 0.33931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.5862 2.1346 1.2402 1.2402 0.9791 0.8853 0.8515 0.8515 0.4134 0.3127
0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78120.07412952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50712965
PAW double counting = 82455.41848969 -82058.86338825
entropy T*S EENTRO = 0.13963642
eigenvalues EBANDS = -5230.05786823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51514393 eV
energy without entropy = -846.65478035 energy(sigma->0) = -846.56168940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3930199E-03 (-0.7681291E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6654466 magnetization
Broyden mixing:
rms(total) = 0.22200E-01 rms(broyden)= 0.21996E-01
rms(prec ) = 0.30206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.6357 2.6357 1.3814 1.3814 1.0705 1.0705 0.7518 0.7518 0.6998 0.3990
0.2942 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78132.24844190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57331610
PAW double counting = 82365.92985537 -81969.34598419
entropy T*S EENTRO = 0.14272482
eigenvalues EBANDS = -5217.98120743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51475091 eV
energy without entropy = -846.65747572 energy(sigma->0) = -846.56232585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1576779E-02 (-0.5143994E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6649480 magnetization
Broyden mixing:
rms(total) = 0.25287E-01 rms(broyden)= 0.25232E-01
rms(prec ) = 0.33959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.6476 2.5634 1.6174 1.6174 1.0793 1.0793 0.8190 0.7701 0.7701 0.4085
0.4085 0.3004 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78141.37094098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60687595
PAW double counting = 82303.54189207 -81906.93908132
entropy T*S EENTRO = 0.14534837
eigenvalues EBANDS = -5208.91540810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51632769 eV
energy without entropy = -846.66167606 energy(sigma->0) = -846.56477714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.8495727E-03 (-0.4568819E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6657605 magnetization
Broyden mixing:
rms(total) = 0.13703E-01 rms(broyden)= 0.13462E-01
rms(prec ) = 0.17897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.8895 2.5347 1.6686 1.6686 1.1006 1.1006 0.8982 0.8982 0.7740 0.4937
0.4937 0.4094 0.3054 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78146.01637929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61090319
PAW double counting = 82326.99435118 -81930.38930954
entropy T*S EENTRO = 0.14438780
eigenvalues EBANDS = -5204.27611693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51717726 eV
energy without entropy = -846.66156506 energy(sigma->0) = -846.56530653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3093052E-02 (-0.3817524E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6655408 magnetization
Broyden mixing:
rms(total) = 0.13078E-01 rms(broyden)= 0.12965E-01
rms(prec ) = 0.15488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
3.2382 2.5786 1.5567 1.5567 1.2677 1.1217 0.8505 0.8505 0.8146 0.8146
0.4565 0.4565 0.2295 0.3076 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78153.81054700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63480089
PAW double counting = 82340.63501809 -81944.02637734
entropy T*S EENTRO = 0.14749268
eigenvalues EBANDS = -5196.51564395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52027031 eV
energy without entropy = -846.66776299 energy(sigma->0) = -846.56943454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1450630E-02 (-0.1434321E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6648984 magnetization
Broyden mixing:
rms(total) = 0.64220E-02 rms(broyden)= 0.63907E-02
rms(prec ) = 0.85135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
3.5954 2.5969 1.6762 1.6762 1.5334 1.0565 1.0010 1.0010 0.7970 0.7970
0.5478 0.4369 0.4369 0.3516 0.3089 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78157.05877581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64993461
PAW double counting = 82337.52889033 -81940.91997629
entropy T*S EENTRO = 0.14739659
eigenvalues EBANDS = -5193.28417670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52172094 eV
energy without entropy = -846.66911753 energy(sigma->0) = -846.57085314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2347285E-02 (-0.5067633E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6646510 magnetization
Broyden mixing:
rms(total) = 0.74710E-02 rms(broyden)= 0.74459E-02
rms(prec ) = 0.10147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
4.2222 2.6196 1.9871 1.5650 1.5650 1.0887 1.0741 1.0741 0.8174 0.8174
0.6504 0.6504 0.4576 0.4576 0.3281 0.3150 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78161.00752900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66185325
PAW double counting = 82353.00097353 -81956.39411897
entropy T*S EENTRO = 0.14745304
eigenvalues EBANDS = -5189.34768640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52406823 eV
energy without entropy = -846.67152126 energy(sigma->0) = -846.57321924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1377294E-02 (-0.4475867E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6644222 magnetization
Broyden mixing:
rms(total) = 0.31426E-02 rms(broyden)= 0.30641E-02
rms(prec ) = 0.38656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
5.0128 2.6365 2.3489 1.6848 1.6848 1.0348 1.0348 0.9318 0.9318 0.7847
0.7847 0.8609 0.5192 0.4695 0.4695 0.3266 0.3159 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78163.44307466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66372201
PAW double counting = 82369.24667414 -81972.64260812
entropy T*S EENTRO = 0.14724269
eigenvalues EBANDS = -5186.91238788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52544552 eV
energy without entropy = -846.67268821 energy(sigma->0) = -846.57452642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.9058761E-03 (-0.1391083E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6645269 magnetization
Broyden mixing:
rms(total) = 0.29753E-02 rms(broyden)= 0.29665E-02
rms(prec ) = 0.35608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
5.6475 2.6638 2.3517 1.7127 1.7127 1.0769 1.0282 0.9621 0.9621 0.8136
0.8136 0.8275 0.8275 0.5285 0.4597 0.4597 0.3284 0.3151 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78165.14722744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66631158
PAW double counting = 82376.00135883 -81979.39891082
entropy T*S EENTRO = 0.14752935
eigenvalues EBANDS = -5185.21039923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52635140 eV
energy without entropy = -846.67388075 energy(sigma->0) = -846.57552785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.4472298E-03 (-0.6561269E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645301 magnetization
Broyden mixing:
rms(total) = 0.16249E-02 rms(broyden)= 0.16087E-02
rms(prec ) = 0.21251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
6.2791 2.8243 2.5669 1.7251 1.7251 1.4686 1.0349 1.0349 1.0121 0.8435
0.8435 0.7835 0.7835 0.6966 0.5507 0.4600 0.4600 0.2295 0.3152 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78165.76451421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66567705
PAW double counting = 82376.49127926 -81979.88993663
entropy T*S EENTRO = 0.14756931
eigenvalues EBANDS = -5184.59185973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52679863 eV
energy without entropy = -846.67436793 energy(sigma->0) = -846.57598840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.3579037E-03 (-0.4188050E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645054 magnetization
Broyden mixing:
rms(total) = 0.12721E-02 rms(broyden)= 0.12575E-02
rms(prec ) = 0.16268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
7.2080 3.1985 2.5433 1.8282 1.8282 1.7250 1.0726 1.0726 1.0864 0.8687
0.8687 0.8544 0.8544 0.7662 0.7662 0.5511 0.4588 0.4588 0.2295 0.3152
0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78166.28148699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66435994
PAW double counting = 82379.07352104 -81982.47300404
entropy T*S EENTRO = 0.14748473
eigenvalues EBANDS = -5184.07301753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52715653 eV
energy without entropy = -846.67464126 energy(sigma->0) = -846.57631811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2092771E-03 (-0.1938636E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6645686 magnetization
Broyden mixing:
rms(total) = 0.77557E-03 rms(broyden)= 0.77203E-03
rms(prec ) = 0.92146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
7.4928 3.2934 2.3992 2.3992 1.5553 1.5553 1.5017 1.1246 1.1246 0.8567
0.8567 0.7557 0.7557 0.9268 0.8353 0.8353 0.5497 0.4589 0.4589 0.2295
0.3152 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78166.61331480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66417084
PAW double counting = 82377.27316050 -81980.67262320
entropy T*S EENTRO = 0.14753416
eigenvalues EBANDS = -5183.74127963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52736581 eV
energy without entropy = -846.67489997 energy(sigma->0) = -846.57654386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4510229E-04 (-0.1028262E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6644767 magnetization
Broyden mixing:
rms(total) = 0.45134E-03 rms(broyden)= 0.44355E-03
rms(prec ) = 0.55567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
7.5495 3.4647 2.5206 2.1717 1.6544 1.5543 1.5543 1.0369 1.0369 0.9130
0.9130 0.8518 0.8518 0.7460 0.7460 0.7979 0.7979 0.5508 0.4589 0.4589
0.2295 0.3152 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78166.62559286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66527075
PAW double counting = 82376.15046975 -81979.54980710
entropy T*S EENTRO = 0.14745649
eigenvalues EBANDS = -5183.73019427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52741091 eV
energy without entropy = -846.67486740 energy(sigma->0) = -846.57656308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1456551E-04 (-0.3118695E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6644918 magnetization
Broyden mixing:
rms(total) = 0.29770E-03 rms(broyden)= 0.29732E-03
rms(prec ) = 0.34589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
7.8120 3.7629 2.5185 2.2362 1.7130 1.6020 1.6020 1.1046 1.1046 1.1295
1.1295 0.8523 0.8523 0.7565 0.7565 0.9346 0.7934 0.7934 0.5502 0.4589
0.4589 0.2295 0.3152 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78166.60282796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66491098
PAW double counting = 82376.41447546 -81979.81368172
entropy T*S EENTRO = 0.14740943
eigenvalues EBANDS = -5183.75269799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52742548 eV
energy without entropy = -846.67483491 energy(sigma->0) = -846.57656195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1419683E-04 (-0.1042707E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6644912 magnetization
Broyden mixing:
rms(total) = 0.23294E-03 rms(broyden)= 0.23283E-03
rms(prec ) = 0.28425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
7.9245 3.9615 2.6165 2.6165 1.5811 1.5811 1.5822 1.4383 1.4383 1.0887
1.0467 1.0467 0.9606 0.8582 0.8582 0.7544 0.7544 0.7800 0.7800 0.5499
0.4589 0.4589 0.2295 0.3152 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78166.60170412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66504813
PAW double counting = 82376.33503662 -81979.73416115
entropy T*S EENTRO = 0.14738891
eigenvalues EBANDS = -5183.75403439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52743967 eV
energy without entropy = -846.67482858 energy(sigma->0) = -846.57656931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8613300E-05 (-0.9023932E-07)
number of electron 560.0000382 magnetization
augmentation part 41.6644912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.69781533
-Hartree energ DENC = -78166.58696598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66501379
PAW double counting = 82375.86656776 -81979.26542542
entropy T*S EENTRO = 0.14737017
eigenvalues EBANDS = -5183.76899492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52744829 eV
energy without entropy = -846.67481846 energy(sigma->0) = -846.57657168
--------------------------------------------------------------------------------------------------------
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 -90.0776 2 -90.0937 3 -90.1309 4 -89.9070 5 -89.9610
6 -90.0902 7 -90.2975 8 -90.0299 9 -90.0502 10 -89.6513
11 -89.9066 12 -90.2107 13 -90.0880 14 -90.0213 15 -90.2006
16 -90.0546 17 -90.9361 18 -89.9112 19 -90.1676 20 -90.0590
21 -90.2351 22 -89.9979 23 -89.9830 24 -90.5497 25 -89.9120
26 -90.3193 27 -90.0701 28 -91.0290 29 -90.6494 30 -90.4208
31 -90.1810 32 -75.4611 33 -76.0741 34 -75.9690 35 -76.0062
36 -76.4583 37 -75.9243 38 -75.9650 39 -75.6514 40 -75.9709
41 -76.1091 42 -75.9930 43 -75.7272 44 -75.9536 45 -76.2486
46 -75.9286 47 -76.4812 48 -75.4432 49 -75.9239 50 -75.9246
51 -75.8422 52 -76.4456 53 -76.0382 54 -75.9813 55 -76.0906
56 -75.9786 57 -76.0765 58 -75.9891 59 -76.1288 60 -75.9250
61 -75.8954 62 -76.3370 63 -75.4497 64 -76.2397 65 -75.9312
66 -76.6894 67 -76.4917 68 -76.1831 69 -75.9337 70 -76.3805
71 -75.9914 72 -76.1731 73 -75.9850 74 -76.3290 75 -75.9955
76 -76.4982 77 -76.0451 78 -76.1713 79 -75.4481 80 -75.8649
81 -75.9132 82 -76.3552 83 -76.4968 84 -75.9723 85 -75.9616
86 -76.7128 87 -76.0011 88 -76.3166 89 -75.9975 90 -76.2182
91 -75.9342 92 -75.9841 93 -75.9468 94 -75.9012 95 -76.2031
96 -76.1625 97 -76.1232 98 -76.1219 99 -75.6814 100 -75.6841
101 -76.1791 102 -38.9420 103 -40.6913 104 -38.9552 105 -40.6705
106 -38.9246 107 -40.7190 108 -38.9434 109 -40.7251 110 -40.1601
111 -40.2213 112 -40.3727 113 -39.9661 114 -39.7175 115 -40.0007
116 -40.4283 117 -40.2637
E-fermi : -2.2900 XC(G=0): -6.1318 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6646 2.00000
3 -21.5927 2.00000
4 -21.5040 2.00000
5 -21.4758 2.00000
6 -21.3683 2.00000
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225 -3.6442 2.00000
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232 -3.5311 2.00000
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236 -3.4087 2.00000
237 -3.4025 2.00000
238 -3.3886 2.00000
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240 -3.3511 2.00000
241 -3.3444 2.00000
242 -3.2988 2.00000
243 -3.2826 2.00000
244 -3.2679 2.00000
245 -3.2338 2.00000
246 -3.2235 2.00000
247 -3.1765 2.00000
248 -3.1494 2.00000
249 -3.1411 2.00000
250 -3.1356 2.00000
251 -3.1093 2.00000
252 -3.1050 2.00000
253 -3.0662 2.00000
254 -3.0451 2.00000
255 -3.0187 2.00000
256 -2.9899 2.00001
257 -2.9807 2.00001
258 -2.9463 2.00004
259 -2.9427 2.00004
260 -2.9269 2.00006
261 -2.9215 2.00008
262 -2.8834 2.00022
263 -2.8668 2.00035
264 -2.8501 2.00055
265 -2.8345 2.00081
266 -2.8100 2.00147
267 -2.7456 2.00589
268 -2.7332 2.00748
269 -2.6786 2.01915
270 -2.6542 2.02728
271 -2.6417 2.03214
272 -2.5871 2.05659
273 -2.5354 2.07091
274 -2.5226 2.06964
275 -2.4888 2.04897
276 -2.4806 2.03912
277 -2.4423 1.95893
278 -2.4161 1.86653
279 -2.3887 1.73315
280 -2.3808 1.68731
281 2.7026 -0.00000
282 3.1155 0.00000
283 3.6424 0.00000
284 4.0277 0.00000
285 4.3683 0.00000
286 4.3838 0.00000
287 4.4672 0.00000
288 4.5716 0.00000
289 4.6671 0.00000
290 4.8475 0.00000
291 5.0008 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57539.82941 57714.82970-69106.15031 13.08062 299.19904 -223.90423
Hartree 67687.31708 67442.33102-56962.99306 30.19977 288.15061 -105.44212
E(xc) -2611.06485 -2608.93147 -2610.75696 0.90603 -0.08530 -0.47322
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n-local -803.02241 -794.67263 -778.33594 -9.39296 -1.01382 -2.66140
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Kinetic 10564.61429 10456.51673 10426.44841 -9.23032 3.02594 41.31737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -16.1042662 -26.1896331 -42.8015949 6.3069641 0.6424324 0.1117989
in kB -11.5989630 -18.8628642 -30.8274907 4.5425381 0.4627066 0.0805222
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.898E+02 -.866E+02 0.453E+02 0.306E-12 0.142E-13 -.199E-12 0.898E+02 0.865E+02 -.452E+02 -.465E-03 -.353E-02 -.126E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031382 0.034776 0.025406
3.58065 1.22216 7.20237 -0.059559 -0.052874 0.029891
2.96496 0.87089 14.27760 0.049543 0.031067 -0.013117
0.91763 3.88766 3.51309 -0.027324 -0.005482 0.098645
0.84938 3.73618 10.84339 -0.133683 0.285017 -0.560702
3.36384 3.62790 5.36278 0.018781 0.005970 0.075457
3.32264 3.42546 12.59382 0.001402 0.006269 0.068837
1.19462 6.16473 8.95528 -0.034720 -0.130196 0.105563
3.63807 6.09720 7.19090 0.022788 0.018082 0.108347
3.10448 5.83822 14.41007 -0.126558 -0.091406 -0.149904
1.04515 8.74535 3.44062 0.018611 -0.003458 0.105894
0.79931 8.55019 10.86674 0.273518 -0.073992 -0.034087
3.44327 8.50887 5.35962 -0.005799 -0.041502 0.106870
3.30867 8.19215 12.62173 -0.025674 0.079895 -0.028019
6.02722 1.70194 9.06670 0.053985 -0.090896 -0.219721
8.41137 0.97806 7.22696 0.069022 0.003946 0.011196
7.91829 1.18975 14.44650 -0.067649 -0.017170 0.020530
5.75312 3.60997 3.48643 0.011207 0.017956 0.099621
5.78579 4.15253 10.80634 -0.194062 0.868278 -0.327387
8.19149 3.40094 5.38287 0.024770 0.005006 0.093842
8.10287 3.44726 12.56156 0.004057 0.012840 -0.004291
6.09912 6.62892 9.02959 -0.060712 -0.053425 0.120839
8.47371 5.90592 7.15372 -0.006348 0.034000 0.084893
7.94151 6.40040 15.29842 -0.147465 0.045077 0.048440
5.82431 8.48726 3.46446 -0.003490 0.017790 0.099627
5.68854 9.02657 10.85883 0.377723 -0.651775 0.549516
8.28989 8.29991 5.31138 0.007391 -0.007447 0.135185
8.13378 8.34699 12.77137 -0.030985 -0.022964 0.051029
9.39625 3.78855 15.24032 0.036823 0.012210 -0.005254
5.31058 2.11503 15.31173 -0.051962 0.105424 0.005544
6.05569 4.73708 16.91168 1.042309 -0.694291 -0.464162
0.63546 0.18203 2.42785 -0.012444 -0.006918 -0.035498
0.73207 0.31376 10.27931 -0.124479 0.007150 -0.081167
2.87554 2.37976 6.29488 -0.006395 0.044118 -0.024295
2.99664 1.84009 12.95238 0.006054 0.084177 0.044521
1.44258 2.65182 2.52740 0.008066 0.003768 -0.046879
1.45982 2.72874 9.72879 -0.028391 -0.073599 -0.031806
4.01271 4.80434 6.28263 0.007426 -0.110322 -0.060713
3.44907 4.31633 13.96516 0.006791 -0.076188 -0.060866
4.47080 3.04400 4.31939 0.060410 -0.023410 -0.055812
4.30768 3.68722 11.26732 -0.531543 -0.645306 1.437098
2.10813 4.27747 4.56105 -0.072526 0.018869 -0.059851
1.86665 3.95539 12.05833 -0.000978 -0.001465 0.016661
2.54297 0.71836 8.35384 0.042017 -0.000872 -0.027954
1.47006 0.73661 14.91995 0.007106 0.006634 0.000552
0.07447 1.44374 7.88135 -0.021210 0.026292 -0.041546
8.72926 2.25666 15.40590 -0.007072 0.019946 0.024360
0.43282 5.10407 2.57692 0.004193 -0.000468 -0.023847
0.62879 5.16990 10.11027 -0.208928 0.089930 -0.297073
2.94232 7.26556 6.29074 -0.023347 0.083901 -0.069427
3.64857 6.70308 13.13348 0.037300 0.103893 -0.083432
1.55355 7.46494 2.50534 0.001903 -0.015468 -0.038960
1.34154 7.61766 9.66182 -0.034145 0.076484 0.045742
4.04763 9.70253 6.29233 0.017448 -0.064832 -0.046851
3.62337 9.18906 13.87178 -0.012247 0.003765 -0.020941
4.58206 7.92083 4.35471 0.066457 0.006281 -0.047833
4.22387 8.51366 11.33720 0.395266 0.233841 -0.458547
2.21342 9.14452 4.50882 -0.072007 0.019989 -0.060678
1.76170 8.45787 12.17902 -0.000254 -0.018545 -0.001017
2.63791 5.65983 8.40368 0.022339 0.018902 -0.053285
0.21787 6.29261 7.66720 0.003431 0.041738 -0.051934
9.10718 5.31997 15.86225 -0.150591 0.001527 -0.007067
5.37499 9.65934 2.45523 0.032554 -0.019505 -0.033290
5.54627 0.81586 10.35004 0.082210 -0.050712 0.241063
7.90330 1.93310 6.01566 -0.023747 0.066204 -0.033415
7.61213 1.95033 13.02079 -0.012252 0.014413 0.007407
6.27660 2.34148 2.54339 -0.002503 -0.010712 -0.040258
6.35765 3.19769 9.61702 0.055115 -0.046760 0.191789
8.50401 4.36893 6.64983 -0.003443 -0.109571 -0.088804
8.90955 4.19347 13.73493 -0.011292 0.005867 0.044659
9.43985 3.24281 4.36181 0.098493 -0.018078 -0.079299
9.16057 3.21527 11.41894 1.170801 -0.276837 -1.792481
6.91752 3.98328 4.56456 -0.074648 0.020822 -0.057779
6.81800 4.26082 12.05841 0.003387 0.002959 0.026130
7.33201 0.98390 8.43668 -0.100164 0.031181 0.062287
6.50836 0.93450 15.26438 -0.050321 0.182933 0.055826
4.89063 1.84584 7.92346 0.037095 0.016392 0.048784
3.84758 1.43629 15.54098 0.071634 0.043733 0.017257
5.33828 4.79881 2.48351 0.016581 0.010879 -0.053843
5.66636 5.67604 10.26968 -0.179333 0.022276 -0.310819
7.98832 6.81285 5.89714 -0.019392 0.073735 -0.068017
8.02932 7.00768 13.74628 -0.053026 -0.044917 0.096368
6.31671 7.20436 2.52549 0.008628 -0.002362 -0.035512
6.25662 8.12866 9.63391 -0.011484 0.109934 -0.061051
8.60621 9.23844 6.60336 0.005153 -0.079351 -0.066047
8.62790 9.53665 13.90213 -0.014463 0.008510 0.006647
9.53717 8.16664 4.29089 0.097050 -0.004223 -0.077274
9.06503 8.10797 11.39279 -0.806647 0.202962 1.800225
7.01990 8.89665 4.49628 -0.084301 0.052645 -0.080989
6.69705 8.85600 12.17032 -0.005625 0.008735 0.012582
7.50172 6.09504 8.43550 0.002879 -0.018204 -0.029008
6.54414 5.56360 15.55418 0.090347 0.195353 0.157281
5.00684 6.67406 7.83667 -0.033295 0.013515 -0.083173
3.88270 6.03839 15.82420 0.212168 -0.286140 -0.271009
5.49547 3.27634 16.42017 -0.262945 -0.083413 -0.111786
5.30743 2.70260 13.76735 -0.003696 -0.008085 0.058928
8.10389 7.62426 16.38575 -0.008927 -0.029681 -0.034691
1.17924 3.55539 15.74078 -0.023733 -0.005351 -0.016376
1.55765 6.33967 14.56574 -0.096014 0.031609 -0.007827
7.37271 4.22404 17.79360 0.165003 0.121925 0.053225
5.14035 5.57139 17.96682 -0.462731 0.325041 0.516799
0.94317 1.12583 2.52410 -0.000959 -0.006865 0.007129
1.88421 2.93589 1.71068 0.006529 -0.012065 0.022780
0.87289 5.99837 2.57787 -0.000981 -0.009825 0.012811
1.98471 7.71363 1.67129 0.000840 -0.009045 0.037503
5.71013 0.85173 2.54231 0.001114 -0.016048 -0.010583
6.65283 2.60701 1.68821 0.002140 -0.006436 0.028277
5.71277 5.72099 2.54868 0.005466 -0.008296 0.010323
6.70632 7.45709 1.67235 0.008158 -0.011395 0.034082
5.98310 2.27184 13.19549 -0.035360 0.005811 0.049969
0.79247 0.18014 14.48689 -0.017733 -0.010331 -0.010310
7.50460 8.38513 16.29308 0.029144 -0.025085 0.002834
1.42093 2.60445 15.75783 -0.002044 0.020897 -0.004709
1.03926 6.01702 15.32962 -0.044096 0.025736 0.010891
8.08593 4.86720 17.94931 -0.075185 -0.026839 -0.016654
5.37126 5.43082 18.90456 0.050526 -0.046074 -0.299381
3.62923 6.68835 16.48674 -0.116884 0.167604 0.140348
-----------------------------------------------------------------------------------
total drift: -0.017521 -0.018525 0.005111
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5274482871 eV
energy without entropy= -846.6748184582 energy(sigma->0) = -846.57657168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.606 0.923 0.467 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.526 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.231
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.925 0.450 1.992
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.921
29 0.622 0.947 0.465 2.033
30 0.623 0.964 0.485 2.072
31 0.620 0.949 0.471 2.039
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 1.237 2.972 0.006 4.214
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 2.993 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.243 2.947 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.947 0.007 4.196
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 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 1.240 2.960 0.006 4.206
93 1.230 3.008 0.005 4.243
94 1.239 2.982 0.010 4.231
95 1.228 2.998 0.004 4.230
96 1.247 2.975 0.011 4.232
97 1.243 2.952 0.011 4.206
98 1.247 2.954 0.011 4.212
99 1.245 2.961 0.010 4.216
100 1.245 2.950 0.011 4.205
101 1.245 2.958 0.011 4.214
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.152 0.006 0.000 0.158
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.26 16.08 363.47
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1083.858
User time (sec): 870.204
System time (sec): 213.654
Elapsed time (sec): 1084.388
Maximum memory used (kb): 947868.
Average memory used (kb): N/A
Minor page faults: 348200
Major page faults: 0
Voluntary context switches: 25561