iterations/neb0_image09_iter35_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 07:14:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 39 1.62 51 1.63 94 1.63 99 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- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.625 0.483 0.722- 95 1.63 92 1.65 100 1.66 101 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 0.307 0.190 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.63
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.689 0.560- 14 1.61 10 1.63
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.180 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 0.932 0.545 0.677- 29 1.67 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 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.619 0.674- 117 0.97 10 1.63
95 0.560 0.338 0.700- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.832 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.66
101 0.524 0.572 0.766- 116 0.98 31 1.67
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.806- 101 0.98
117 0.372 0.683 0.703- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304330780 0.089853170 0.609479850
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340977260 0.351670530 0.537480930
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317231670 0.598815950 0.614187410
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339348380 0.841400600 0.538720580
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812041310 0.122569490 0.616834980
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831649890 0.353853120 0.536221060
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814283410 0.657576360 0.653222610
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834494680 0.856227090 0.545334020
0.964207760 0.388963890 0.650555370
0.543754980 0.218330770 0.653386480
0.625415910 0.483289380 0.721721280
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307323280 0.189606510 0.553249600
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354009990 0.442617590 0.595851250
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191454600 0.406010470 0.514696660
0.260968990 0.073721060 0.356579720
0.151050030 0.075454940 0.636774660
0.007642540 0.148162020 0.336411780
0.895543750 0.231914750 0.657765800
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374317060 0.688767560 0.560370330
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371904630 0.943717600 0.591936950
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180494720 0.867759340 0.519819440
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931756990 0.545066590 0.677228690
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780975630 0.200385500 0.555927260
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914292610 0.430413540 0.586307940
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699618790 0.437370520 0.514787510
0.752439570 0.100971920 0.360115750
0.667521410 0.098794850 0.652088100
0.501895550 0.189427200 0.338209490
0.394719120 0.147591750 0.663442120
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823103270 0.719056750 0.586974670
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884620270 0.978840460 0.593621310
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687171640 0.908827320 0.519574230
0.769855280 0.625497020 0.360065400
0.671226570 0.573332010 0.664990870
0.513820880 0.684917630 0.334504850
0.399601820 0.618556180 0.674428250
0.560197080 0.337812850 0.700485300
0.544166280 0.277761080 0.587485850
0.832119000 0.782763010 0.699530280
0.120971180 0.365265510 0.671832400
0.158490010 0.650704240 0.621727660
0.758264550 0.433883460 0.760721500
0.524301350 0.571677770 0.765796950
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
0.613651190 0.232859790 0.563411080
0.081422600 0.018418560 0.618378930
0.770306270 0.860534220 0.695569240
0.145936610 0.267646740 0.672663480
0.106081860 0.617982150 0.654646410
0.829294770 0.502673920 0.766513550
0.551447130 0.557645280 0.805735590
0.371822180 0.683496890 0.703335390
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
0.30433078 0.08985317 0.60947985
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34097726 0.35167053 0.53748093
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31723167 0.59881595 0.61418741
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33934838 0.84140060 0.53872058
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81204131 0.12256949 0.61683498
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83164989 0.35385312 0.53622106
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81428341 0.65757636 0.65322261
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83449468 0.85622709 0.54533402
0.96420776 0.38896389 0.65055537
0.54375498 0.21833077 0.65338648
0.62541591 0.48328938 0.72172128
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30732328 0.18960651 0.55324960
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35400999 0.44261759 0.59585125
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19145460 0.40601047 0.51469666
0.26096899 0.07372106 0.35657972
0.15105003 0.07545494 0.63677466
0.00764254 0.14816202 0.33641178
0.89554375 0.23191475 0.65776580
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37431706 0.68876756 0.56037033
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37190463 0.94371760 0.59193695
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18049472 0.86775934 0.51981944
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93175699 0.54506659 0.67722869
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78097563 0.20038550 0.55592726
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91429261 0.43041354 0.58630794
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69961879 0.43737052 0.51478751
0.75243957 0.10097192 0.36011575
0.66752141 0.09879485 0.65208810
0.50189555 0.18942720 0.33820949
0.39471912 0.14759175 0.66344212
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82310327 0.71905675 0.58697467
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88462027 0.97884046 0.59362131
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68717164 0.90882732 0.51957423
0.76985528 0.62549702 0.36006540
0.67122657 0.57333201 0.66499087
0.51382088 0.68491763 0.33450485
0.39960182 0.61855618 0.67442825
0.56019708 0.33781285 0.70048530
0.54416628 0.27776108 0.58748585
0.83211900 0.78276301 0.69953028
0.12097118 0.36526551 0.67183240
0.15849001 0.65070424 0.62172766
0.75826455 0.43388346 0.76072150
0.52430135 0.57167777 0.76579695
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
0.61365119 0.23285979 0.56341108
0.08142260 0.01841856 0.61837893
0.77030627 0.86053422 0.69556924
0.14593661 0.26764674 0.67266348
0.10608186 0.61798215 0.65464641
0.82929477 0.50267392 0.76651355
0.55144713 0.55764528 0.80573559
0.37182218 0.68349689 0.70333539
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96549651 0.87555804 14.27869889
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32259153 3.42679018 12.59193123
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09120691 5.83505424 14.38898610
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30671921 8.19887669 12.62097336
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91279038 1.19435633 14.45101252
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10386266 3.44805803 12.56241540
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93463812 6.40763448 15.30349028
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13158320 8.34335076 12.77591091
9.39554896 3.79018861 15.24100303
5.29852253 2.12748489 15.30732937
6.09425276 4.70932637 16.90825520
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99465638 1.84758651 12.96135459
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44958663 4.31300743 13.95941241
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86559489 3.95629594 12.05814865
2.54296535 0.71836160 8.35383557
1.47187983 0.73525708 14.91815297
0.07447136 1.44373813 7.88134753
8.72646487 2.25985154 15.40992668
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64746521 6.71157151 13.12817677
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62395772 9.19588628 13.86770944
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75879831 8.45572469 12.17816350
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07933827 5.31130327 15.86589704
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61007645 1.95262044 13.02408595
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90915977 4.19408727 13.73583480
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81730937 4.26187831 12.06027705
7.33201195 0.98390270 8.43667655
6.50454223 0.96268863 15.27691134
4.89063085 1.84583925 7.92346370
3.84626942 1.43818124 15.54290969
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02058166 7.00671907 13.75145474
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62002299 9.53813467 13.90717009
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69602036 8.85590423 12.17241880
7.50171620 6.09504312 8.43549697
6.54064649 5.58673057 15.57919331
5.00683508 6.67405656 7.83667258
3.89384801 6.02740936 15.80028922
5.45873961 3.29175651 16.41074545
5.30253037 2.70659285 13.76343050
8.10843381 7.62749325 16.38837155
1.17878189 3.55926401 15.73947448
1.54437737 6.34067034 14.56563667
7.38877242 4.22789928 17.82193987
5.10896013 5.57061113 17.94084589
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
5.97961356 2.26906031 13.19941449
0.79340787 0.17947634 14.48718369
7.50611079 8.38532081 16.29557357
1.42205303 2.60803548 15.75894476
1.03369559 6.02181582 15.33684661
8.08091361 4.89821553 17.95763417
5.37347730 5.43387405 18.87651557
3.62315431 6.66021242 16.47751645
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 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) : 0.4236136E+04 (-0.2386238E+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 = 46154.56748500
-Hartree energ DENC = -76261.37951945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88114775
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01434149
eigenvalues EBANDS = -1930.00738115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.13599004 eV
energy without entropy = 4236.12164855 energy(sigma->0) = 4236.13120954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662595E+04 (-0.4562181E+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 = 46154.56748500
-Hartree energ DENC = -76261.37951945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88114775
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01254533
eigenvalues EBANDS = -6592.60041520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45884017 eV
energy without entropy = -426.47138550 energy(sigma->0) = -426.46302195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163283E+03 (-0.5141284E+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 = 46154.56748500
-Hartree energ DENC = -76261.37951945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88114775
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18333648
eigenvalues EBANDS = -7109.09947422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.78710805 eV
energy without entropy = -942.97044452 energy(sigma->0) = -942.84822021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238373E+02 (-0.1233817E+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 = 46154.56748500
-Hartree energ DENC = -76261.37951945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88114775
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18909089
eigenvalues EBANDS = -7121.48895851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17083792 eV
energy without entropy = -955.35992881 energy(sigma->0) = -955.23386822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4077597E+00 (-0.4072139E+00)
number of electron 560.0000431 magnetization
augmentation part 51.8741334 magnetization
Broyden mixing:
rms(total) = 0.81234E+01 rms(broyden)= 0.81178E+01
rms(prec ) = 0.84360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -76261.37951945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88114775
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18862517
eigenvalues EBANDS = -7121.89625253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57859766 eV
energy without entropy = -955.76722283 energy(sigma->0) = -955.64147272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079477E+03 (-0.4710053E+02)
number of electron 560.0000358 magnetization
augmentation part 42.2352131 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -77587.43207138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.71109973
PAW double counting = 45895.76748434 -45499.12180840
entropy T*S EENTRO = 0.06938914
eigenvalues EBANDS = -5747.90965222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63090280 eV
energy without entropy = -847.70029194 energy(sigma->0) = -847.65403252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5831605E+00 (-0.1471769E+01)
number of electron 560.0000355 magnetization
augmentation part 41.5502190 magnetization
Broyden mixing:
rms(total) = 0.14788E+01 rms(broyden)= 0.14786E+01
rms(prec ) = 0.15093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.2841 1.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -77805.23953576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.84699612
PAW double counting = 65499.99201711 -65103.01951230
entropy T*S EENTRO = 0.11437454
eigenvalues EBANDS = -5541.02673796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04774226 eV
energy without entropy = -847.16211679 energy(sigma->0) = -847.08586710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3246527E+00 (-0.1994666E+00)
number of electron 560.0000360 magnetization
augmentation part 41.7672022 magnetization
Broyden mixing:
rms(total) = 0.61008E+00 rms(broyden)= 0.60998E+00
rms(prec ) = 0.62904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
1.0682 1.0682 2.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -77919.21482545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87921740
PAW double counting = 75836.03795299 -75439.08286981
entropy T*S EENTRO = 0.04663627
eigenvalues EBANDS = -5430.67385696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72308956 eV
energy without entropy = -846.76972583 energy(sigma->0) = -846.73863498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.8171942E-01 (-0.7620861E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6994889 magnetization
Broyden mixing:
rms(total) = 0.15800E+00 rms(broyden)= 0.15765E+00
rms(prec ) = 0.17380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.4567 1.1208 1.1208 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78036.78595790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98519721
PAW double counting = 82819.16482282 -82422.75591697
entropy T*S EENTRO = 0.04987056
eigenvalues EBANDS = -5317.58404186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64137014 eV
energy without entropy = -846.69124071 energy(sigma->0) = -846.65799366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.2381133E-01 (-0.1629701E-01)
number of electron 560.0000360 magnetization
augmentation part 41.6661870 magnetization
Broyden mixing:
rms(total) = 0.11314E+00 rms(broyden)= 0.11267E+00
rms(prec ) = 0.12659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.5062 1.2750 1.0709 0.7078 0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78063.57051957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96984781
PAW double counting = 83213.34659547 -82816.96321298
entropy T*S EENTRO = 0.06786285
eigenvalues EBANDS = -5291.75278838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61755881 eV
energy without entropy = -846.68542166 energy(sigma->0) = -846.64017976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.1962913E-01 (-0.5274003E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6595434 magnetization
Broyden mixing:
rms(total) = 0.81104E-01 rms(broyden)= 0.80698E-01
rms(prec ) = 0.97346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.5029 1.7731 0.9825 0.9825 0.9755 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78078.85503569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24253201
PAW double counting = 83112.82936739 -82716.40401365
entropy T*S EENTRO = 0.09843391
eigenvalues EBANDS = -5276.79386965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59792968 eV
energy without entropy = -846.69636360 energy(sigma->0) = -846.63074099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) : 0.2637746E-01 (-0.5334797E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6624234 magnetization
Broyden mixing:
rms(total) = 0.67230E-01 rms(broyden)= 0.66887E-01
rms(prec ) = 0.78320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.5364 1.7518 1.0435 1.0435 1.0188 0.5011 0.3507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78090.51231050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37415758
PAW double counting = 82787.93355027 -82391.43808978
entropy T*S EENTRO = 0.12779961
eigenvalues EBANDS = -5265.34131540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57155223 eV
energy without entropy = -846.69935183 energy(sigma->0) = -846.61415209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.5564265E-02 (-0.3463249E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6627755 magnetization
Broyden mixing:
rms(total) = 0.38129E-01 rms(broyden)= 0.37882E-01
rms(prec ) = 0.49743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.5438 1.8016 1.1023 1.1023 1.0327 0.6821 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78099.96588450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45992088
PAW double counting = 82715.34821453 -82318.82498205
entropy T*S EENTRO = 0.13215690
eigenvalues EBANDS = -5256.00006971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56598796 eV
energy without entropy = -846.69814486 energy(sigma->0) = -846.61004026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3663989E-02 (-0.9740727E-03)
number of electron 560.0000358 magnetization
augmentation part 41.6630217 magnetization
Broyden mixing:
rms(total) = 0.37519E-01 rms(broyden)= 0.37362E-01
rms(prec ) = 0.47762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.5702 1.5663 1.2125 1.2125 1.0739 0.6918 0.6918 0.3995 0.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78109.23299164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53222576
PAW double counting = 82619.48168740 -82222.93512601
entropy T*S EENTRO = 0.13748900
eigenvalues EBANDS = -5246.83026447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56232397 eV
energy without entropy = -846.69981297 energy(sigma->0) = -846.60815364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.5507888E-03 (-0.2931522E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6620515 magnetization
Broyden mixing:
rms(total) = 0.38302E-01 rms(broyden)= 0.37969E-01
rms(prec ) = 0.53202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
2.5740 2.4020 1.1273 1.1273 1.0177 1.0177 0.7100 0.5321 0.4014 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78114.41129278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56573300
PAW double counting = 82617.18427706 -82220.63133383
entropy T*S EENTRO = 0.13700041
eigenvalues EBANDS = -5241.69191461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56287476 eV
energy without entropy = -846.69987517 energy(sigma->0) = -846.60854157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1932996E-02 (-0.2525783E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6609307 magnetization
Broyden mixing:
rms(total) = 0.33336E-01 rms(broyden)= 0.32888E-01
rms(prec ) = 0.44668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.6842 2.5587 1.3355 1.3355 1.0615 1.0615 0.6904 0.6904 0.4561 0.4561
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78129.11819194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66077789
PAW double counting = 82452.59422357 -82056.00412184
entropy T*S EENTRO = 0.14333356
eigenvalues EBANDS = -5227.12161900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56094177 eV
energy without entropy = -846.70427532 energy(sigma->0) = -846.60871962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1696810E-03 (-0.8282469E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6595678 magnetization
Broyden mixing:
rms(total) = 0.14290E-01 rms(broyden)= 0.14197E-01
rms(prec ) = 0.19381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.6602 2.3941 1.5908 1.5908 1.0442 1.0442 0.8168 0.8168 0.5069 0.5069
0.4352 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78137.76570366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69408018
PAW double counting = 82415.32996247 -82018.72526695
entropy T*S EENTRO = 0.14337897
eigenvalues EBANDS = -5218.52187910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56077208 eV
energy without entropy = -846.70415106 energy(sigma->0) = -846.60856508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2498377E-02 (-0.2388128E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6609485 magnetization
Broyden mixing:
rms(total) = 0.17353E-01 rms(broyden)= 0.17202E-01
rms(prec ) = 0.23318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.9060 2.5114 1.5370 1.5370 1.0967 1.0967 0.8139 0.8139 0.7628 0.4954
0.4954 0.4301 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78144.41608810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70003192
PAW double counting = 82450.67479050 -82054.06777585
entropy T*S EENTRO = 0.14416714
eigenvalues EBANDS = -5211.88305206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56327046 eV
energy without entropy = -846.70743760 energy(sigma->0) = -846.61132617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1788554E-02 (-0.1716414E-03)
number of electron 560.0000359 magnetization
augmentation part 41.6607916 magnetization
Broyden mixing:
rms(total) = 0.68994E-02 rms(broyden)= 0.68288E-02
rms(prec ) = 0.98735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
3.6083 2.5885 1.6546 1.6546 1.3953 1.0681 0.8709 0.8709 0.8008 0.8008
0.4760 0.4760 0.4221 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78150.30405305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72262611
PAW double counting = 82440.02155185 -82043.40961947
entropy T*S EENTRO = 0.14597936
eigenvalues EBANDS = -5206.02619981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56505902 eV
energy without entropy = -846.71103838 energy(sigma->0) = -846.61371880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4115216E-02 (-0.2227928E-03)
number of electron 560.0000358 magnetization
augmentation part 41.6600188 magnetization
Broyden mixing:
rms(total) = 0.15193E-01 rms(broyden)= 0.15100E-01
rms(prec ) = 0.20023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
4.1581 2.5954 1.8589 1.5065 1.5065 1.0709 0.9512 0.9512 0.7733 0.7733
0.5707 0.5072 0.5072 0.4283 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78157.84751659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74459675
PAW double counting = 82442.19526292 -82045.58128905
entropy T*S EENTRO = 0.14710672
eigenvalues EBANDS = -5198.51199097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56917423 eV
energy without entropy = -846.71628095 energy(sigma->0) = -846.61820980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1202703E-02 (-0.8281016E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6599843 magnetization
Broyden mixing:
rms(total) = 0.69005E-02 rms(broyden)= 0.68708E-02
rms(prec ) = 0.86778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
4.2591 2.5773 2.2376 1.3875 1.3875 1.0782 1.0782 1.0707 0.7407 0.7407
0.7695 0.6108 0.4905 0.4905 0.4252 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78160.30982488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74568953
PAW double counting = 82461.26044130 -82064.64829061
entropy T*S EENTRO = 0.14676890
eigenvalues EBANDS = -5196.04981717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57037693 eV
energy without entropy = -846.71714584 energy(sigma->0) = -846.61929990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8381192E-03 (-0.4852403E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6599945 magnetization
Broyden mixing:
rms(total) = 0.37642E-02 rms(broyden)= 0.36761E-02
rms(prec ) = 0.45999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
4.8268 2.6788 2.3514 1.5501 1.5501 1.0719 1.0719 1.0558 0.7655 0.7655
0.8245 0.8245 0.5751 0.4912 0.4912 0.4263 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78161.60589422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74800997
PAW double counting = 82473.96185550 -82077.35179035
entropy T*S EENTRO = 0.14659810
eigenvalues EBANDS = -5194.75465005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57121505 eV
energy without entropy = -846.71781316 energy(sigma->0) = -846.62008109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9958398E-03 (-0.1687291E-04)
number of electron 560.0000359 magnetization
augmentation part 41.6597895 magnetization
Broyden mixing:
rms(total) = 0.19967E-02 rms(broyden)= 0.19883E-02
rms(prec ) = 0.26189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
5.9511 2.6037 2.5722 1.5839 1.5839 1.1516 1.1516 1.0604 1.0604 0.7493
0.7493 0.7927 0.7927 0.5494 0.4928 0.4928 0.4268 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78163.12069759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74957864
PAW double counting = 82480.68476619 -82084.07691401
entropy T*S EENTRO = 0.14681458
eigenvalues EBANDS = -5193.24041469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57221089 eV
energy without entropy = -846.71902548 energy(sigma->0) = -846.62114909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.5806743E-03 (-0.6215777E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6598422 magnetization
Broyden mixing:
rms(total) = 0.12947E-02 rms(broyden)= 0.12866E-02
rms(prec ) = 0.15886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
6.2510 2.6777 2.3108 2.3108 1.3913 1.3913 1.0955 1.0955 0.7576 0.7576
0.9188 0.9188 0.7780 0.7780 0.4934 0.4934 0.5289 0.4269 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.05653577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74994886
PAW double counting = 82484.51155931 -82087.90425701
entropy T*S EENTRO = 0.14656869
eigenvalues EBANDS = -5192.30473164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57279157 eV
energy without entropy = -846.71936026 energy(sigma->0) = -846.62164780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2550295E-03 (-0.2631930E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6598755 magnetization
Broyden mixing:
rms(total) = 0.10983E-02 rms(broyden)= 0.10947E-02
rms(prec ) = 0.14053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
6.9995 2.9756 2.5408 2.3167 1.5268 1.5268 0.9917 0.9917 1.0489 1.0489
0.9485 0.7433 0.7433 0.7145 0.7145 0.4926 0.4926 0.4270 0.5188 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.40193256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74987592
PAW double counting = 82482.12962798 -82085.52228871
entropy T*S EENTRO = 0.14659312
eigenvalues EBANDS = -5191.95957835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57304660 eV
energy without entropy = -846.71963972 energy(sigma->0) = -846.62191097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2057395E-03 (-0.4216178E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6598240 magnetization
Broyden mixing:
rms(total) = 0.18545E-02 rms(broyden)= 0.18395E-02
rms(prec ) = 0.24129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
7.2613 2.8852 2.5810 2.5810 1.6041 1.3167 1.3167 1.0568 1.0568 1.0418
1.0418 0.7466 0.7466 0.7942 0.7942 0.2480 0.4932 0.4932 0.4271 0.5943
0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.63253842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75007506
PAW double counting = 82483.03310920 -82086.42632275
entropy T*S EENTRO = 0.14641517
eigenvalues EBANDS = -5191.72864659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57325234 eV
energy without entropy = -846.71966750 energy(sigma->0) = -846.62205739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5145946E-04 (-0.1510614E-05)
number of electron 560.0000359 magnetization
augmentation part 41.6597635 magnetization
Broyden mixing:
rms(total) = 0.10833E-02 rms(broyden)= 0.10824E-02
rms(prec ) = 0.14142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
7.3193 3.0158 2.5293 2.5293 1.8825 1.3920 1.3920 1.1269 1.0236 1.0236
0.9355 0.9355 0.7516 0.7516 0.7616 0.6846 0.6846 0.2480 0.4927 0.4927
0.4271 0.5188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.75537461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75096736
PAW double counting = 82481.93705713 -82085.33015270
entropy T*S EENTRO = 0.14649292
eigenvalues EBANDS = -5191.60694989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57330380 eV
energy without entropy = -846.71979671 energy(sigma->0) = -846.62213477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2016428E-04 (-0.7211296E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6597890 magnetization
Broyden mixing:
rms(total) = 0.27600E-03 rms(broyden)= 0.25761E-03
rms(prec ) = 0.31090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
7.7496 3.3862 2.6624 2.5330 1.8784 1.3059 1.3059 1.2332 1.2332 1.0879
1.0879 1.0310 1.0310 0.7552 0.7552 0.7657 0.7657 0.2480 0.6439 0.4928
0.4928 0.4271 0.5177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.74096159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75056517
PAW double counting = 82481.97109811 -82085.36408816
entropy T*S EENTRO = 0.14649390
eigenvalues EBANDS = -5191.62108739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57332396 eV
energy without entropy = -846.71981786 energy(sigma->0) = -846.62215526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1978942E-04 (-0.2193159E-06)
number of electron 560.0000359 magnetization
augmentation part 41.6597828 magnetization
Broyden mixing:
rms(total) = 0.20329E-03 rms(broyden)= 0.20055E-03
rms(prec ) = 0.23996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.9321 3.8287 2.5699 2.2745 2.2745 1.4265 1.4265 1.3191 1.3191 1.1020
1.1020 1.0175 1.0175 0.7560 0.7560 0.8536 0.7384 0.7384 0.2480 0.4271
0.4928 0.4928 0.6183 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.74928542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75060715
PAW double counting = 82481.87683908 -82085.26985397
entropy T*S EENTRO = 0.14646430
eigenvalues EBANDS = -5191.61277087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57334375 eV
energy without entropy = -846.71980805 energy(sigma->0) = -846.62216518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7912247E-05 (-0.9537372E-07)
number of electron 560.0000359 magnetization
augmentation part 41.6597828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.56748500
-Hartree energ DENC = -78164.73699502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75047056
PAW double counting = 82482.18843283 -82085.58147516
entropy T*S EENTRO = 0.14643827
eigenvalues EBANDS = -5191.62487913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57335166 eV
energy without entropy = -846.71978994 energy(sigma->0) = -846.62216442
--------------------------------------------------------------------------------------------------------
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 -90.0936 2 -90.1095 3 -90.1277 4 -89.9175 5 -89.9726
6 -90.1037 7 -90.2867 8 -90.0422 9 -90.0647 10 -89.6584
11 -89.9169 12 -90.2255 13 -90.1015 14 -90.0360 15 -90.2192
16 -90.0690 17 -90.9614 18 -89.9213 19 -90.1881 20 -90.0716
21 -90.2539 22 -90.0159 23 -89.9957 24 -90.5514 25 -89.9221
26 -90.3411 27 -90.0825 28 -91.0740 29 -90.6648 30 -90.4065
31 -90.1394 32 -75.4715 33 -76.0933 34 -75.9841 35 -76.0148
36 -76.4657 37 -75.9389 38 -75.9792 39 -75.6746 40 -75.9842
41 -76.1289 42 -76.0054 43 -75.7368 44 -75.9696 45 -76.2540
46 -75.9427 47 -76.4987 48 -75.4537 49 -75.9333 50 -75.9394
51 -75.8942 52 -76.4522 53 -76.0522 54 -75.9962 55 -76.1108
56 -75.9917 57 -76.0946 58 -76.0015 59 -76.1640 60 -75.9380
61 -75.9055 62 -76.3704 63 -75.4598 64 -76.2611 65 -75.9452
66 -76.7098 67 -76.4987 68 -76.2030 69 -75.9456 70 -76.3985
71 -76.0039 72 -76.1914 73 -75.9974 74 -76.3394 75 -76.0124
76 -76.5101 77 -76.0626 78 -76.1878 79 -75.4578 80 -75.8850
81 -75.9262 82 -76.4188 83 -76.5031 84 -75.9939 85 -75.9743
86 -76.7314 87 -76.0136 88 -76.3322 89 -76.0097 90 -76.2349
91 -75.9491 92 -76.0274 93 -75.9634 94 -75.7514 95 -76.2710
96 -76.1916 97 -76.1415 98 -76.1509 99 -75.7588 100 -75.8526
101 -75.8550 102 -38.9512 103 -40.6966 104 -38.9642 105 -40.6751
106 -38.9333 107 -40.7240 108 -38.9515 109 -40.7294 110 -40.1948
111 -40.2419 112 -40.4013 113 -39.9875 114 -39.7940 115 -40.1431
116 -40.0578 117 -40.0616
E-fermi : -2.3019 XC(G=0): -6.1315 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2079 2.00000
2 -21.6832 2.00000
3 -21.6278 2.00000
4 -21.5278 2.00000
5 -21.5044 2.00000
6 -21.3854 2.00000
7 -21.3732 2.00000
8 -21.3431 2.00000
9 -21.3122 2.00000
10 -21.2792 2.00000
11 -21.2676 2.00000
12 -21.2492 2.00000
13 -21.1777 2.00000
14 -21.1054 2.00000
15 -21.0164 2.00000
16 -20.9690 2.00000
17 -20.9177 2.00000
18 -20.9061 2.00000
19 -20.8140 2.00000
20 -20.7839 2.00000
21 -20.7682 2.00000
22 -20.7618 2.00000
23 -20.7455 2.00000
24 -20.6916 2.00000
25 -20.5828 2.00000
26 -20.5194 2.00000
27 -20.4467 2.00000
28 -20.4053 2.00000
29 -20.3440 2.00000
30 -20.3222 2.00000
31 -20.3054 2.00000
32 -20.2739 2.00000
33 -20.2414 2.00000
34 -20.1844 2.00000
35 -20.1208 2.00000
36 -20.1132 2.00000
37 -20.1082 2.00000
38 -20.0742 2.00000
39 -20.0506 2.00000
40 -20.0274 2.00000
41 -20.0097 2.00000
42 -19.9453 2.00000
43 -19.9300 2.00000
44 -19.9040 2.00000
45 -19.8769 2.00000
46 -19.8430 2.00000
47 -19.8315 2.00000
48 -19.8172 2.00000
49 -19.7977 2.00000
50 -19.7437 2.00000
51 -19.7288 2.00000
52 -19.7225 2.00000
53 -19.7021 2.00000
54 -19.6829 2.00000
55 -19.6776 2.00000
56 -19.6672 2.00000
57 -19.6632 2.00000
58 -19.6561 2.00000
59 -19.6340 2.00000
60 -19.6335 2.00000
61 -19.6253 2.00000
62 -19.6160 2.00000
63 -19.6122 2.00000
64 -19.5953 2.00000
65 -19.5810 2.00000
66 -19.5687 2.00000
67 -19.5606 2.00000
68 -19.5468 2.00000
69 -19.5424 2.00000
70 -19.4272 2.00000
71 -11.5303 2.00000
72 -11.0997 2.00000
73 -11.0193 2.00000
74 -10.7612 2.00000
75 -10.7533 2.00000
76 -10.7185 2.00000
77 -10.6946 2.00000
78 -10.6591 2.00000
79 -10.6202 2.00000
80 -10.4847 2.00000
81 -10.3327 2.00000
82 -9.9631 2.00000
83 -9.9477 2.00000
84 -9.8924 2.00000
85 -9.7776 2.00000
86 -9.7691 2.00000
87 -9.7430 2.00000
88 -9.6837 2.00000
89 -9.6720 2.00000
90 -9.5845 2.00000
91 -9.5551 2.00000
92 -9.2271 2.00000
93 -9.0081 2.00000
94 -8.8967 2.00000
95 -8.8684 2.00000
96 -8.7931 2.00000
97 -8.7384 2.00000
98 -8.7222 2.00000
99 -8.6226 2.00000
100 -8.5672 2.00000
101 -8.5309 2.00000
102 -8.4943 2.00000
103 -8.4103 2.00000
104 -8.3420 2.00000
105 -8.2995 2.00000
106 -8.2361 2.00000
107 -8.1293 2.00000
108 -8.1243 2.00000
109 -8.0293 2.00000
110 -8.0156 2.00000
111 -8.0098 2.00000
112 -7.9836 2.00000
113 -7.9011 2.00000
114 -7.8769 2.00000
115 -7.8715 2.00000
116 -7.8305 2.00000
117 -7.8133 2.00000
118 -7.7965 2.00000
119 -7.7476 2.00000
120 -7.7177 2.00000
121 -7.6935 2.00000
122 -7.6456 2.00000
123 -7.6441 2.00000
124 -7.6010 2.00000
125 -7.5544 2.00000
126 -7.5295 2.00000
127 -7.5114 2.00000
128 -7.4758 2.00000
129 -7.4665 2.00000
130 -7.4193 2.00000
131 -7.3984 2.00000
132 -7.3919 2.00000
133 -7.3377 2.00000
134 -7.3287 2.00000
135 -7.3266 2.00000
136 -7.2448 2.00000
137 -7.1882 2.00000
138 -7.1740 2.00000
139 -6.9592 2.00000
140 -6.8890 2.00000
141 -6.7330 2.00000
142 -6.3556 2.00000
143 -6.0787 2.00000
144 -5.8231 2.00000
145 -5.7353 2.00000
146 -5.6709 2.00000
147 -5.6575 2.00000
148 -5.5921 2.00000
149 -5.5034 2.00000
150 -5.4753 2.00000
151 -5.4260 2.00000
152 -5.4043 2.00000
153 -5.3831 2.00000
154 -5.3479 2.00000
155 -5.3299 2.00000
156 -5.2901 2.00000
157 -5.2731 2.00000
158 -5.2666 2.00000
159 -5.2402 2.00000
160 -5.2180 2.00000
161 -5.1968 2.00000
162 -5.1526 2.00000
163 -5.1363 2.00000
164 -5.1213 2.00000
165 -5.1037 2.00000
166 -5.0894 2.00000
167 -5.0339 2.00000
168 -4.9938 2.00000
169 -4.9568 2.00000
170 -4.9342 2.00000
171 -4.9041 2.00000
172 -4.8848 2.00000
173 -4.8712 2.00000
174 -4.8351 2.00000
175 -4.8217 2.00000
176 -4.8105 2.00000
177 -4.7849 2.00000
178 -4.7532 2.00000
179 -4.7071 2.00000
180 -4.7021 2.00000
181 -4.6677 2.00000
182 -4.6423 2.00000
183 -4.6352 2.00000
184 -4.6221 2.00000
185 -4.5788 2.00000
186 -4.5615 2.00000
187 -4.5424 2.00000
188 -4.5379 2.00000
189 -4.5330 2.00000
190 -4.5128 2.00000
191 -4.4923 2.00000
192 -4.4485 2.00000
193 -4.4306 2.00000
194 -4.4104 2.00000
195 -4.4047 2.00000
196 -4.3938 2.00000
197 -4.3480 2.00000
198 -4.3408 2.00000
199 -4.3249 2.00000
200 -4.2789 2.00000
201 -4.2480 2.00000
202 -4.2090 2.00000
203 -4.1806 2.00000
204 -4.1577 2.00000
205 -4.1428 2.00000
206 -4.1253 2.00000
207 -4.1084 2.00000
208 -4.0850 2.00000
209 -4.0642 2.00000
210 -4.0449 2.00000
211 -4.0380 2.00000
212 -4.0220 2.00000
213 -3.9805 2.00000
214 -3.9038 2.00000
215 -3.8862 2.00000
216 -3.8640 2.00000
217 -3.8386 2.00000
218 -3.8049 2.00000
219 -3.7817 2.00000
220 -3.7679 2.00000
221 -3.7555 2.00000
222 -3.7379 2.00000
223 -3.7162 2.00000
224 -3.6893 2.00000
225 -3.6561 2.00000
226 -3.6256 2.00000
227 -3.6122 2.00000
228 -3.6007 2.00000
229 -3.5929 2.00000
230 -3.5700 2.00000
231 -3.5577 2.00000
232 -3.5514 2.00000
233 -3.5393 2.00000
234 -3.4923 2.00000
235 -3.4784 2.00000
236 -3.4218 2.00000
237 -3.4183 2.00000
238 -3.4003 2.00000
239 -3.3807 2.00000
240 -3.3642 2.00000
241 -3.3578 2.00000
242 -3.3184 2.00000
243 -3.2919 2.00000
244 -3.2747 2.00000
245 -3.2461 2.00000
246 -3.2141 2.00000
247 -3.1903 2.00000
248 -3.1692 2.00000
249 -3.1564 2.00000
250 -3.1490 2.00000
251 -3.1203 2.00000
252 -3.0946 2.00000
253 -3.0751 2.00000
254 -3.0526 2.00000
255 -3.0193 2.00000
256 -3.0054 2.00001
257 -2.9939 2.00001
258 -2.9598 2.00003
259 -2.9557 2.00004
260 -2.9408 2.00006
261 -2.9299 2.00008
262 -2.9012 2.00019
263 -2.8800 2.00034
264 -2.8576 2.00061
265 -2.8497 2.00075
266 -2.8081 2.00202
267 -2.7569 2.00596
268 -2.7417 2.00798
269 -2.6935 2.01828
270 -2.6697 2.02595
271 -2.6573 2.03066
272 -2.6061 2.05341
273 -2.5484 2.07090
274 -2.5409 2.07063
275 -2.4994 2.04753
276 -2.4838 2.02593
277 -2.4535 1.95684
278 -2.4282 1.86702
279 -2.4046 1.75480
280 -2.3922 1.68454
281 2.6941 -0.00000
282 3.1136 0.00000
283 3.6555 0.00000
284 4.0505 0.00000
285 4.3704 0.00000
286 4.3883 0.00000
287 4.4686 0.00000
288 4.5822 0.00000
289 4.6635 0.00000
290 4.8478 0.00000
291 4.9918 0.00000
292 5.0746 0.00000
293 5.1063 0.00000
294 5.2563 0.00000
295 5.2985 0.00000
296 5.3493 0.00000
297 5.3935 0.00000
298 5.4509 0.00000
299 5.5057 0.00000
300 5.5575 0.00000
301 5.5758 0.00000
302 5.7308 0.00000
303 5.7801 0.00000
304 5.8204 0.00000
305 5.8786 0.00000
306 5.9541 0.00000
307 6.0141 0.00000
308 6.1256 0.00000
309 6.1464 0.00000
310 6.2286 0.00000
311 6.2388 0.00000
312 6.2808 0.00000
313 6.3225 0.00000
314 6.3759 0.00000
315 6.4177 0.00000
316 6.4381 0.00000
317 6.4704 0.00000
318 6.4976 0.00000
319 6.5461 0.00000
320 6.5678 0.00000
321 6.6116 0.00000
322 6.6161 0.00000
323 6.6412 0.00000
324 6.7072 0.00000
325 6.7315 0.00000
326 6.7785 0.00000
327 6.7948 0.00000
328 6.8198 0.00000
329 6.8580 0.00000
330 6.8882 0.00000
331 6.9157 0.00000
332 6.9438 0.00000
333 6.9586 0.00000
334 7.0035 0.00000
335 7.0212 0.00000
336 7.0724 0.00000
337 7.1027 0.00000
338 7.1217 0.00000
339 7.1353 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57548.25424 57702.51303-69096.38887 20.46053 281.67749 -214.70633
Hartree 67683.14753 67422.76493-56941.17204 32.23817 281.96505 -99.67271
E(xc) -2611.18127 -2609.08112 -2610.88152 0.87850 -0.08406 -0.49549
Local ************************118143.97153 -27.93167 -566.63291 273.99120
n-local -802.28400 -793.94189 -778.03759 -8.91763 -1.60289 -2.18208
augment 337.19347 330.53901 328.83306 -0.44596 0.37214 2.71800
Kinetic 10563.95880 10457.42446 10428.07166 -9.12174 4.59395 41.00554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8363321 -24.9510176 -42.0065725 7.1602094 0.2887678 0.6581420
in kB -11.4059857 -17.9707618 -30.2548825 5.1570809 0.2079826 0.4740213
external PRESSURE = -19.8772100 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.216E+02 0.222E+03 -.892E+03 -.279E+02 -.246E+03 0.906E+03 0.636E+01 0.241E+02 -.146E+02 0.445E-03 0.109E-03 -.200E-03
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0.472E+02 0.639E+02 -.179E+03 -.611E+02 -.771E+02 0.163E+03 0.130E+02 0.133E+02 0.175E+02 -.814E-03 0.541E-03 -.283E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.110E-02 0.249E-03 -.448E-03
0.278E+02 0.171E+02 -.389E+03 -.379E+02 -.105E+02 0.401E+03 0.102E+02 -.666E+01 -.122E+02 0.926E-04 0.456E-03 -.268E-02
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0.859E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.198E+02 -.803E+00 0.193E+02 0.205E-02 -.582E-03 -.279E-03
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0.280E+02 -.122E+03 -.862E+03 -.979E+00 0.992E+02 0.863E+03 -.272E+02 0.226E+02 -.148E+01 -.383E-03 -.134E-03 0.129E-02
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.347E-05 0.147E-04 0.405E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.215E-03 -.441E-03 0.302E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.124E-03 -.593E-04 0.577E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.240E-03 -.493E-03 0.404E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.128E-03 0.787E-04 0.545E-03
-.273E+02 0.398E+02 -.280E+02 0.326E+02 -.432E+02 0.233E+02 -.526E+01 0.335E+01 0.466E+01 0.182E-03 -.141E-03 -.392E-03
0.454E+02 0.543E+02 -.943E+02 -.512E+02 -.590E+02 0.909E+02 0.577E+01 0.464E+01 0.341E+01 -.161E-03 0.104E-03 -.129E-03
0.490E+02 -.745E+02 -.146E+03 -.540E+02 0.811E+02 0.145E+03 0.503E+01 -.655E+01 0.556E+00 0.316E-04 0.172E-03 0.999E-04
-.255E+02 0.742E+02 -.160E+03 0.277E+02 -.819E+02 0.160E+03 -.217E+01 0.776E+01 -.276E+00 -.110E-03 -.181E-03 0.212E-03
0.243E+02 -.538E+01 -.193E+03 -.287E+02 0.290E+01 0.199E+03 0.438E+01 0.249E+01 -.630E+01 -.620E-03 -.236E-03 0.637E-03
-.754E+02 -.539E+02 -.162E+03 0.814E+02 0.594E+02 0.164E+03 -.603E+01 -.551E+01 -.125E+01 0.277E-03 0.417E-04 0.440E-03
-.550E+01 -.248E+01 -.195E+03 0.737E+01 0.156E+01 0.202E+03 -.195E+01 0.960E+00 -.767E+01 0.455E-04 -.117E-03 0.691E-03
0.356E+02 -.789E+02 -.202E+03 -.378E+02 0.844E+02 0.208E+03 0.216E+01 -.547E+01 -.616E+01 -.222E-03 0.693E-03 0.970E-03
-----------------------------------------------------------------------------------------------
-.928E+02 -.847E+02 0.476E+02 0.355E-12 0.213E-12 0.284E-12 0.927E+02 0.847E+02 -.474E+02 0.130E-02 -.809E-02 -.113E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.032844 0.039401 0.019222
3.58065 1.22216 7.20237 -0.061563 -0.053397 0.026679
2.96550 0.87556 14.27870 0.015974 -0.026981 0.023337
0.91763 3.88766 3.51309 -0.025885 -0.007653 0.092432
0.84938 3.73618 10.84339 -0.142568 0.289970 -0.580693
3.36384 3.62790 5.36278 0.017789 0.007399 0.072143
3.32259 3.42679 12.59193 -0.024530 -0.062242 -0.018667
1.19462 6.16473 8.95528 -0.039294 -0.134383 0.104329
3.63807 6.09720 7.19090 0.019060 0.016596 0.107794
3.09121 5.83505 14.38899 0.099647 -0.027507 0.334328
1.04515 8.74535 3.44062 0.020181 -0.006622 0.099138
0.79931 8.55019 10.86674 0.224053 -0.074210 -0.086340
3.44327 8.50887 5.35962 -0.006867 -0.041231 0.102973
3.30672 8.19888 12.62097 -0.023845 0.127347 -0.083536
6.02722 1.70194 9.06670 0.056638 -0.090839 -0.225587
8.41137 0.97806 7.22696 0.071793 0.002874 0.007030
7.91279 1.19436 14.45101 -0.043055 -0.023579 0.026704
5.75312 3.60997 3.48643 0.013054 0.016297 0.091773
5.78579 4.15253 10.80634 -0.174816 0.867975 -0.303061
8.19149 3.40094 5.38287 0.024919 0.007219 0.092924
8.10386 3.44806 12.56242 -0.041463 0.016119 -0.032553
6.09912 6.62892 9.02959 -0.058341 -0.057253 0.113629
8.47371 5.90592 7.15372 -0.001103 0.033743 0.083079
7.93464 6.40763 15.30349 -0.061784 0.039719 0.045726
5.82431 8.48726 3.46446 -0.001492 0.014711 0.091912
5.68854 9.02657 10.85883 0.384620 -0.655530 0.566311
8.28989 8.29991 5.31138 0.007101 -0.007212 0.134045
8.13158 8.34335 12.77591 -0.026244 0.088439 -0.045016
9.39555 3.79019 15.24100 0.006845 -0.043184 -0.026957
5.29852 2.12748 15.30733 0.001843 0.015563 0.007265
6.09425 4.70933 16.90826 -0.278002 0.310199 0.327751
0.63546 0.18203 2.42785 -0.013106 -0.007195 -0.032805
0.73207 0.31376 10.27931 -0.121926 0.006670 -0.078080
2.87554 2.37976 6.29488 -0.005633 0.043200 -0.022653
2.99466 1.84759 12.96135 -0.013396 0.042126 -0.071774
1.44258 2.65182 2.52740 0.007086 0.005530 -0.043495
1.45982 2.72874 9.72879 -0.026716 -0.076898 -0.030166
4.01271 4.80434 6.28263 0.008118 -0.109373 -0.059693
3.44959 4.31301 13.95941 -0.041728 0.054095 -0.051883
4.47080 3.04400 4.31939 0.058787 -0.023132 -0.053419
4.30768 3.68722 11.26732 -0.519430 -0.641256 1.395537
2.10813 4.27747 4.56105 -0.070925 0.018786 -0.057429
1.86559 3.95630 12.05815 0.007277 0.010505 0.008944
2.54297 0.71836 8.35384 0.042756 -0.001079 -0.026524
1.47188 0.73526 14.91815 -0.040947 0.022931 0.044733
0.07447 1.44374 7.88135 -0.021426 0.025974 -0.039397
8.72646 2.25985 15.40993 0.033947 0.046119 0.024603
0.43282 5.10407 2.57692 0.003293 -0.001427 -0.021087
0.62879 5.16990 10.11027 -0.211605 0.093072 -0.301265
2.94232 7.26556 6.29074 -0.022428 0.083988 -0.068498
3.64747 6.71157 13.12818 -0.031916 -0.046676 -0.089041
1.55355 7.46494 2.50534 0.000855 -0.013362 -0.035215
1.34154 7.61766 9.66182 -0.034038 0.081390 0.045909
4.04763 9.70253 6.29233 0.017858 -0.063460 -0.045007
3.62396 9.19589 13.86771 0.003739 -0.002950 -0.012146
4.58206 7.92083 4.35471 0.064863 0.006993 -0.045392
4.22387 8.51366 11.33720 0.404041 0.264348 -0.495089
2.21342 9.14452 4.50882 -0.070451 0.020264 -0.057909
1.75880 8.45572 12.17816 0.042706 0.005178 0.053604
2.63791 5.65983 8.40368 0.024683 0.019515 -0.053492
0.21787 6.29261 7.66720 0.002745 0.042694 -0.052336
9.07934 5.31130 15.86590 0.081423 0.004742 0.040144
5.37499 9.65934 2.45523 0.032005 -0.019931 -0.030068
5.54627 0.81586 10.35004 0.083721 -0.051223 0.244507
7.90330 1.93310 6.01566 -0.023866 0.065390 -0.032016
7.61008 1.95262 13.02409 -0.012668 0.017505 -0.006405
6.27660 2.34148 2.54339 -0.003217 -0.009088 -0.036699
6.35765 3.19769 9.61702 0.055990 -0.043770 0.197071
8.50401 4.36893 6.64983 -0.004340 -0.109789 -0.088669
8.90916 4.19409 13.73583 0.013674 0.007632 0.015357
9.43985 3.24281 4.36181 0.097125 -0.017969 -0.077804
9.16057 3.21527 11.41894 1.151400 -0.282799 -1.779931
6.91752 3.98328 4.56456 -0.073738 0.020923 -0.055447
6.81731 4.26188 12.06028 0.018411 -0.010392 0.004180
7.33201 0.98390 8.43668 -0.103149 0.031928 0.065020
6.50454 0.96269 15.27691 0.011227 0.018087 0.009650
4.89063 1.84584 7.92346 0.038861 0.016911 0.051609
3.84627 1.43818 15.54291 -0.032498 0.010714 0.012540
5.33828 4.79881 2.48351 0.016125 0.009648 -0.049830
5.66636 5.67604 10.26968 -0.179384 0.022289 -0.309208
7.98832 6.81285 5.89714 -0.019901 0.073827 -0.067497
8.02058 7.00672 13.75145 -0.028860 -0.024920 0.037817
6.31671 7.20436 2.52549 0.007955 -0.000142 -0.031457
6.25662 8.12866 9.63391 -0.011216 0.114119 -0.053977
8.60621 9.23844 6.60336 0.004664 -0.078119 -0.064970
8.62002 9.53813 13.90717 -0.039476 -0.007283 0.023382
9.53717 8.16664 4.29089 0.095669 -0.003730 -0.075744
9.06503 8.10797 11.39279 -0.875412 0.192804 1.893076
7.01990 8.89665 4.49628 -0.083454 0.053187 -0.078820
6.69602 8.85590 12.17242 -0.001351 -0.007578 -0.004411
7.50172 6.09504 8.43550 -0.001404 -0.016747 -0.025512
6.54065 5.58673 15.57919 0.114863 -0.016935 -0.049729
5.00684 6.67406 7.83667 -0.031148 0.014943 -0.080740
3.89385 6.02741 15.80029 -0.143031 -0.102480 -0.438875
5.45874 3.29176 16.41075 0.061618 -0.138482 -0.017857
5.30253 2.70659 13.76343 0.005212 0.018378 0.009210
8.10843 7.62749 16.38837 0.033979 0.044630 -0.013414
1.17878 3.55926 15.73947 -0.024900 -0.004737 -0.015310
1.54438 6.34067 14.56564 -0.034653 -0.002154 -0.040067
7.38877 4.22790 17.82194 0.121904 0.025146 -0.015368
5.10896 5.57061 17.94085 0.404999 -0.320855 0.305072
0.94317 1.12583 2.52410 -0.000797 -0.005025 0.006088
1.88421 2.93589 1.71068 0.007019 -0.012053 0.020244
0.87289 5.99837 2.57787 -0.000373 -0.007707 0.011537
1.98471 7.71363 1.67129 0.001262 -0.009535 0.034922
5.71013 0.85173 2.54231 0.001279 -0.014154 -0.011663
6.65283 2.60701 1.68821 0.002010 -0.006364 0.025857
5.71277 5.72099 2.54868 0.005652 -0.006309 0.008877
6.70632 7.45709 1.67235 0.007896 -0.011845 0.031401
5.97961 2.26906 13.19941 -0.015992 0.008934 0.011474
0.79341 0.17948 14.48718 -0.026646 -0.018765 -0.018731
7.50611 8.38532 16.29557 0.021622 0.006603 0.030419
1.42205 2.60804 15.75894 -0.011353 0.054307 -0.003485
1.03370 6.02182 15.33685 -0.001297 0.015331 -0.020258
8.08091 4.89822 17.95763 0.003185 -0.067240 0.001279
5.37348 5.43387 18.87652 -0.081141 0.037992 -0.451343
3.62315 6.66021 16.47752 -0.032391 0.053829 0.056925
-----------------------------------------------------------------------------------
total drift: -0.018729 -0.042364 0.018281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5733516617 eV
energy without entropy= -846.7197899350 energy(sigma->0) = -846.62216442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.123
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.607 0.928 0.472 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.989 0.503 2.122
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.916
29 0.622 0.949 0.467 2.038
30 0.625 0.973 0.492 2.090
31 0.621 0.947 0.466 2.034
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.994 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.952 0.006 4.200
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 2.989 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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.974 0.007 4.224
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 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.966 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.972 0.010 4.224
95 1.229 3.001 0.005 4.235
96 1.247 2.977 0.011 4.235
97 1.244 2.954 0.011 4.208
98 1.247 2.954 0.011 4.212
99 1.245 2.959 0.010 4.213
100 1.245 2.951 0.011 4.207
101 1.249 2.934 0.011 4.193
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.152 0.005 0.000 0.158
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.28 16.10 363.53
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1094.641
User time (sec): 892.711
System time (sec): 201.930
Elapsed time (sec): 1095.241
Maximum memory used (kb): 950688.
Average memory used (kb): N/A
Minor page faults: 322914
Major page faults: 0
Voluntary context switches: 25422