./iterations/neb0_image09_iter45_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 10:41:37
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 94 1.63 51 1.64 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 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 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 1.68 47 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 100 1.65 92 1.65 101 1.65
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 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.689 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.944 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 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.664- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 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 0.884 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 0.672 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.96 10 1.63
95 0.560 0.338 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.435 0.761- 115 0.97 31 1.65
101 0.524 0.571 0.766- 116 0.98 31 1.65
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.613 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 0.552 0.558 0.805- 101 0.98
117 0.372 0.682 0.703- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304188120 0.089871540 0.609498390
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340806020 0.351539670 0.537417830
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316745160 0.598666220 0.614066070
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339296300 0.841685730 0.538634170
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811813690 0.122744930 0.616962120
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831561900 0.353974970 0.536196550
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814047770 0.657829010 0.653425750
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834315930 0.856615280 0.545303870
0.964088920 0.388917170 0.650536570
0.543418030 0.218896350 0.653408040
0.625598250 0.483515470 0.722049690
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307057190 0.189675630 0.553157170
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353619820 0.442803090 0.595561380
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191394860 0.406098540 0.514664510
0.260968990 0.073721060 0.356579720
0.150702670 0.075510380 0.636873140
0.007642540 0.148162020 0.336411780
0.895650970 0.232089810 0.657846150
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373648060 0.688709500 0.560119180
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372037250 0.943948560 0.591854600
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180424730 0.867923640 0.519904570
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931811330 0.544946150 0.677375920
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780798420 0.200520940 0.555975510
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914386400 0.430440480 0.586280250
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699580370 0.437391380 0.514757250
0.752439570 0.100971920 0.360115750
0.667445610 0.099479330 0.652264150
0.501895550 0.189427200 0.338209490
0.394443020 0.147788270 0.663526280
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822674460 0.719119290 0.587050540
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884007450 0.978846040 0.593774840
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687007340 0.908811380 0.519536440
0.769855280 0.625497020 0.360065400
0.671530930 0.573337820 0.665282820
0.513820880 0.684917630 0.334504850
0.399291830 0.618606380 0.673892990
0.560340750 0.337982150 0.700533660
0.543958230 0.278023850 0.587438410
0.832663650 0.783305650 0.699577900
0.120804110 0.365522180 0.671771870
0.158132250 0.650573390 0.621627720
0.758239460 0.434574020 0.760745320
0.524360170 0.570710230 0.765631650
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
0.613488170 0.232821460 0.563445050
0.081310540 0.018299610 0.618344130
0.770438390 0.860775150 0.695714950
0.145924570 0.268076530 0.672677090
0.105938460 0.618231990 0.654666700
0.829186700 0.503156870 0.766631530
0.551524700 0.557835670 0.805434720
0.371755600 0.682267620 0.703164760
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
0.30418812 0.08987154 0.60949839
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34080602 0.35153967 0.53741783
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31674516 0.59866622 0.61406607
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33929630 0.84168573 0.53863417
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81181369 0.12274493 0.61696212
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83156190 0.35397497 0.53619655
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81404777 0.65782901 0.65342575
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83431593 0.85661528 0.54530387
0.96408892 0.38891717 0.65053657
0.54341803 0.21889635 0.65340804
0.62559825 0.48351547 0.72204969
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30705719 0.18967563 0.55315717
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35361982 0.44280309 0.59556138
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19139486 0.40609854 0.51466451
0.26096899 0.07372106 0.35657972
0.15070267 0.07551038 0.63687314
0.00764254 0.14816202 0.33641178
0.89565097 0.23208981 0.65784615
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37364806 0.68870950 0.56011918
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37203725 0.94394856 0.59185460
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18042473 0.86792364 0.51990457
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93181133 0.54494615 0.67737592
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78079842 0.20052094 0.55597551
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91438640 0.43044048 0.58628025
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69958037 0.43739138 0.51475725
0.75243957 0.10097192 0.36011575
0.66744561 0.09947933 0.65226415
0.50189555 0.18942720 0.33820949
0.39444302 0.14778827 0.66352628
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82267446 0.71911929 0.58705054
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88400745 0.97884604 0.59377484
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68700734 0.90881138 0.51953644
0.76985528 0.62549702 0.36006540
0.67153093 0.57333782 0.66528282
0.51382088 0.68491763 0.33450485
0.39929183 0.61860638 0.67389299
0.56034075 0.33798215 0.70053366
0.54395823 0.27802385 0.58743841
0.83266365 0.78330565 0.69957790
0.12080411 0.36552218 0.67177187
0.15813225 0.65057339 0.62162772
0.75823946 0.43457402 0.76074532
0.52436017 0.57071023 0.76563165
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
0.61348817 0.23282146 0.56344505
0.08131054 0.01829961 0.61834413
0.77043839 0.86077515 0.69571495
0.14592457 0.26807653 0.67267709
0.10593846 0.61823199 0.65466670
0.82918670 0.50315687 0.76663153
0.55152470 0.55783567 0.80543472
0.37175560 0.68226762 0.70316476
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96410638 0.87573704 14.27913324
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32092292 3.42551504 12.59045295
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08646620 5.83359522 14.38614339
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30621172 8.20165509 12.61894897
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91057238 1.19606588 14.45399112
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10300525 3.44924538 12.56184119
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93234197 6.41009638 15.30824937
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12984140 8.34713341 12.77520457
9.39439094 3.78973336 15.24056259
5.29523918 2.13299608 15.30783447
6.09602954 4.71152946 16.91594908
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99206352 1.84826003 12.95918917
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44578468 4.31481501 13.95262143
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86501276 3.95715413 12.05739545
2.54296535 0.71836160 8.35383557
1.46849504 0.73579731 14.92046012
0.07447136 1.44373813 7.88134753
8.72750966 2.26155738 15.41180909
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64094626 6.71100576 13.12229291
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62525002 9.19813683 13.86578018
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75811631 8.45732568 12.18015790
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07986778 5.31012967 15.86934629
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60834966 1.95394021 13.02521634
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91007369 4.19434978 13.73518609
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81693499 4.26208157 12.05956813
7.33201195 0.98390270 8.43667655
6.50380361 0.96935842 15.28103578
4.89063085 1.84583925 7.92346370
3.84357901 1.44009620 15.54488136
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01640319 7.00732848 13.75323219
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61405148 9.53818904 13.91076694
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69441936 8.85574891 12.17153346
7.50171620 6.09504312 8.43549697
6.54361227 5.58678719 15.58603302
5.00683508 6.67405656 7.83667258
3.89082736 6.02789852 15.78774932
5.46013958 3.29340622 16.41187842
5.30050306 2.70915336 13.76231909
8.11374106 7.63278091 16.38948718
1.17715391 3.56176509 15.73805640
1.54089125 6.33939530 14.56329530
7.38852793 4.23462831 17.82249792
5.10953329 5.56118311 17.93697329
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
5.97802504 2.26868681 13.20021033
0.79231592 0.17831726 14.48636841
7.50739821 8.38766851 16.29898722
1.42193571 2.61222349 15.75926361
1.03229825 6.02425034 15.33732195
8.07986054 4.90292155 17.96039816
5.37423316 5.43572928 18.86946688
3.62250553 6.64823401 16.47351898
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1354 (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) : 0.4236788E+04 (-0.2386340E+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 = 46159.28967907
-Hartree energ DENC = -76264.59749657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94069050
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01366079
eigenvalues EBANDS = -1930.91808882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.78836137 eV
energy without entropy = 4236.77470058 energy(sigma->0) = 4236.78380778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664554E+04 (-0.4564606E+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 = 46159.28967907
-Hartree energ DENC = -76264.59749657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94069050
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01050397
eigenvalues EBANDS = -6595.46904087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.76574750 eV
energy without entropy = -427.77625147 energy(sigma->0) = -427.76924882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151658E+03 (-0.5129980E+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 = 46159.28967907
-Hartree energ DENC = -76264.59749657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94069050
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18960346
eigenvalues EBANDS = -7110.81398886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93159599 eV
energy without entropy = -943.12119945 energy(sigma->0) = -942.99479715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229828E+02 (-0.1225309E+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 = 46159.28967907
-Hartree energ DENC = -76264.59749657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94069050
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19358239
eigenvalues EBANDS = -7123.11625091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22987911 eV
energy without entropy = -955.42346150 energy(sigma->0) = -955.29440658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4042872E+00 (-0.4037541E+00)
number of electron 560.0000428 magnetization
augmentation part 51.8789264 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -76264.59749657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94069050
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19339171
eigenvalues EBANDS = -7123.52034745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63416633 eV
energy without entropy = -955.82755804 energy(sigma->0) = -955.69863023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080093E+03 (-0.4714127E+02)
number of electron 560.0000357 magnetization
augmentation part 42.2392032 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -77588.00005912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79513288
PAW double counting = 45911.26527365 -45514.63152297
entropy T*S EENTRO = 0.06542941
eigenvalues EBANDS = -5752.12593951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62483560 eV
energy without entropy = -847.69026500 energy(sigma->0) = -847.64664540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5552606E+00 (-0.1465668E+01)
number of electron 560.0000355 magnetization
augmentation part 41.5564386 magnetization
Broyden mixing:
rms(total) = 0.14752E+01 rms(broyden)= 0.14750E+01
rms(prec ) = 0.15056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2831 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -77807.15802212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94704241
PAW double counting = 65548.70794696 -65151.75439773
entropy T*S EENTRO = 0.10924674
eigenvalues EBANDS = -5543.92824134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06957501 eV
energy without entropy = -847.17882175 energy(sigma->0) = -847.10599059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3410235E+00 (-0.1796374E+00)
number of electron 560.0000359 magnetization
augmentation part 41.7731178 magnetization
Broyden mixing:
rms(total) = 0.60927E+00 rms(broyden)= 0.60917E+00
rms(prec ) = 0.62807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
1.0696 1.0696 2.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -77921.71050135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97588689
PAW double counting = 75830.22496274 -75433.30056637
entropy T*S EENTRO = 0.04878543
eigenvalues EBANDS = -5432.97396893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72855152 eV
energy without entropy = -846.77733695 energy(sigma->0) = -846.74481333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.7566007E-01 (-0.7192300E-01)
number of electron 560.0000359 magnetization
augmentation part 41.7030125 magnetization
Broyden mixing:
rms(total) = 0.15742E+00 rms(broyden)= 0.15706E+00
rms(prec ) = 0.17310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.4564 1.1170 1.1170 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78042.61184720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21845639
PAW double counting = 83019.67798807 -82623.31039957
entropy T*S EENTRO = 0.05489809
eigenvalues EBANDS = -5316.68883729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65289145 eV
energy without entropy = -846.70778953 energy(sigma->0) = -846.67119081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.2533789E-01 (-0.1529646E-01)
number of electron 560.0000359 magnetization
augmentation part 41.6722538 magnetization
Broyden mixing:
rms(total) = 0.11500E+00 rms(broyden)= 0.11451E+00
rms(prec ) = 0.13060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.4999 1.2778 1.0648 0.7911 0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78066.77334887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06872787
PAW double counting = 83261.09008633 -82864.73526294
entropy T*S EENTRO = 0.07876789
eigenvalues EBANDS = -5293.36337390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62755355 eV
energy without entropy = -846.70632144 energy(sigma->0) = -846.65380952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.2569135E-01 (-0.7441709E-02)
number of electron 560.0000359 magnetization
augmentation part 41.6648608 magnetization
Broyden mixing:
rms(total) = 0.87726E-01 rms(broyden)= 0.87238E-01
rms(prec ) = 0.10780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.4809 1.7256 0.9704 0.9704 0.9397 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78082.81598012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33578162
PAW double counting = 83147.75092053 -82751.35285306
entropy T*S EENTRO = 0.11869874
eigenvalues EBANDS = -5277.64527997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60186220 eV
energy without entropy = -846.72056095 energy(sigma->0) = -846.64142845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.1203197E-01 (-0.1373352E-01)
number of electron 560.0000357 magnetization
augmentation part 41.6686089 magnetization
Broyden mixing:
rms(total) = 0.11346E+00 rms(broyden)= 0.11275E+00
rms(prec ) = 0.13338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.5378 1.5161 1.0558 1.0558 1.0408 0.4478 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78091.08772595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43858562
PAW double counting = 82878.03797393 -82481.58122413
entropy T*S EENTRO = 0.13279440
eigenvalues EBANDS = -5269.53708418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58983023 eV
energy without entropy = -846.72262463 energy(sigma->0) = -846.63409503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.1130910E-01 (-0.5562679E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6696665 magnetization
Broyden mixing:
rms(total) = 0.46679E-01 rms(broyden)= 0.45828E-01
rms(prec ) = 0.62396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.5427 1.6093 1.1247 1.1247 1.0459 0.8405 0.3982 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78100.03913439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52707452
PAW double counting = 82868.76409287 -82472.28546204
entropy T*S EENTRO = 0.13349522
eigenvalues EBANDS = -5260.68543738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57852113 eV
energy without entropy = -846.71201635 energy(sigma->0) = -846.62301953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4348794E-02 (-0.2102983E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6686036 magnetization
Broyden mixing:
rms(total) = 0.42985E-01 rms(broyden)= 0.42752E-01
rms(prec ) = 0.52806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.5694 1.5650 1.1904 1.1904 1.0717 0.7166 0.7166 0.3794 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78111.69502248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62599330
PAW double counting = 82740.34020372 -82343.83456389
entropy T*S EENTRO = 0.14030116
eigenvalues EBANDS = -5249.15793420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57417233 eV
energy without entropy = -846.71447350 energy(sigma->0) = -846.62093939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1855371E-02 (-0.2423006E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6668641 magnetization
Broyden mixing:
rms(total) = 0.32405E-01 rms(broyden)= 0.32118E-01
rms(prec ) = 0.43747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
2.5247 2.5247 1.0610 1.0610 1.0402 1.0402 0.6329 0.6329 0.3679 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78118.50475735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67409581
PAW double counting = 82683.38734589 -82286.86197320
entropy T*S EENTRO = 0.14025755
eigenvalues EBANDS = -5242.41413573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57231696 eV
energy without entropy = -846.71257451 energy(sigma->0) = -846.61906948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1144620E-03 (-0.1515094E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6658721 magnetization
Broyden mixing:
rms(total) = 0.41661E-01 rms(broyden)= 0.41316E-01
rms(prec ) = 0.55679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
2.5837 2.5837 1.3187 1.3187 1.0532 1.0532 0.7615 0.7615 0.4746 0.3758
0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78133.69611448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76586927
PAW double counting = 82493.37657360 -82096.80897128
entropy T*S EENTRO = 0.14549680
eigenvalues EBANDS = -5227.36213539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57243143 eV
energy without entropy = -846.71792822 energy(sigma->0) = -846.62093036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1234332E-02 (-0.1036377E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6660640 magnetization
Broyden mixing:
rms(total) = 0.19505E-01 rms(broyden)= 0.19387E-01
rms(prec ) = 0.24823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.7154 2.4399 1.4662 1.4662 1.0408 1.0408 0.8269 0.8269 0.8141 0.4372
0.3693 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78141.60665956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78561779
PAW double counting = 82487.61467156 -82091.03590430
entropy T*S EENTRO = 0.14484397
eigenvalues EBANDS = -5219.48061662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57119709 eV
energy without entropy = -846.71604107 energy(sigma->0) = -846.61947842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2698430E-02 (-0.3674861E-03)
number of electron 560.0000358 magnetization
augmentation part 41.6660585 magnetization
Broyden mixing:
rms(total) = 0.18285E-01 rms(broyden)= 0.18101E-01
rms(prec ) = 0.23848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.8348 2.5218 1.2619 1.2619 1.1308 1.1308 0.8908 0.8908 0.7790 0.6922
0.4880 0.3704 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78150.63908576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81388113
PAW double counting = 82507.42418357 -82110.84134237
entropy T*S EENTRO = 0.14658998
eigenvalues EBANDS = -5210.48497214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57389552 eV
energy without entropy = -846.72048551 energy(sigma->0) = -846.62275885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1468306E-02 (-0.3510007E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6664127 magnetization
Broyden mixing:
rms(total) = 0.83099E-02 rms(broyden)= 0.81764E-02
rms(prec ) = 0.11682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
3.2457 2.5835 1.6060 1.4123 1.4123 1.0317 0.9078 0.9078 0.7879 0.7879
0.6423 0.4849 0.3705 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78154.93488863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82872888
PAW double counting = 82499.89265879 -82103.30789601
entropy T*S EENTRO = 0.14828692
eigenvalues EBANDS = -5206.20910384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57536383 eV
energy without entropy = -846.72365075 energy(sigma->0) = -846.62479280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3866313E-02 (-0.1933624E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6651713 magnetization
Broyden mixing:
rms(total) = 0.15122E-01 rms(broyden)= 0.15076E-01
rms(prec ) = 0.19072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
4.0295 2.5674 2.0208 1.3509 1.3509 1.0690 0.8509 0.8509 0.8266 0.8266
0.7129 0.7129 0.4654 0.3705 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78161.93887621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84929058
PAW double counting = 82510.19191058 -82113.60655229
entropy T*S EENTRO = 0.14855669
eigenvalues EBANDS = -5199.23040956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57923014 eV
energy without entropy = -846.72778683 energy(sigma->0) = -846.62874904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.1492056E-02 (-0.6637951E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6656655 magnetization
Broyden mixing:
rms(total) = 0.71328E-02 rms(broyden)= 0.71070E-02
rms(prec ) = 0.89059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
4.3339 2.5934 1.6720 1.4291 1.4291 1.0937 1.0937 1.1597 0.7696 0.7696
0.7771 0.7771 0.5493 0.4701 0.3705 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78165.41765327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85340428
PAW double counting = 82523.22594950 -82126.63910027
entropy T*S EENTRO = 0.14871824
eigenvalues EBANDS = -5195.75889075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58072220 eV
energy without entropy = -846.72944043 energy(sigma->0) = -846.63029494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9751639E-03 (-0.3067409E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6654115 magnetization
Broyden mixing:
rms(total) = 0.49497E-02 rms(broyden)= 0.49403E-02
rms(prec ) = 0.68001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
4.8331 2.6304 2.1433 1.2692 1.2692 1.2297 1.2297 1.1693 0.8010 0.8010
0.7525 0.7525 0.6187 0.6187 0.4670 0.3706 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78166.95165755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85693591
PAW double counting = 82526.80347846 -82130.21784435
entropy T*S EENTRO = 0.14872310
eigenvalues EBANDS = -5194.22818300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58169736 eV
energy without entropy = -846.73042047 energy(sigma->0) = -846.63127173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.9897134E-03 (-0.1495982E-04)
number of electron 560.0000358 magnetization
augmentation part 41.6652368 magnetization
Broyden mixing:
rms(total) = 0.21172E-02 rms(broyden)= 0.20832E-02
rms(prec ) = 0.28188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
5.6614 2.6096 2.6096 1.4463 1.4463 1.0474 1.0474 1.0609 1.0609 0.7681
0.7681 0.7997 0.7997 0.7653 0.2366 0.3706 0.4651 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78168.35815424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85755445
PAW double counting = 82540.70285493 -82144.11998446
entropy T*S EENTRO = 0.14854218
eigenvalues EBANDS = -5192.82035001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58268708 eV
energy without entropy = -846.73122926 energy(sigma->0) = -846.63220114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.6491465E-03 (-0.8731842E-05)
number of electron 560.0000358 magnetization
augmentation part 41.6653305 magnetization
Broyden mixing:
rms(total) = 0.18495E-02 rms(broyden)= 0.18338E-02
rms(prec ) = 0.21013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
5.9770 2.6970 2.5771 1.5272 1.1600 1.1600 1.1778 1.1471 1.1471 0.7978
0.7978 0.7944 0.7944 0.8463 0.6448 0.2366 0.3706 0.4642 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78169.38221519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85874652
PAW double counting = 82549.33195199 -82152.75057950
entropy T*S EENTRO = 0.14838624
eigenvalues EBANDS = -5191.79647635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58333622 eV
energy without entropy = -846.73172246 energy(sigma->0) = -846.63279830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.2323598E-03 (-0.2297630E-05)
number of electron 560.0000358 magnetization
augmentation part 41.6652298 magnetization
Broyden mixing:
rms(total) = 0.11333E-02 rms(broyden)= 0.11316E-02
rms(prec ) = 0.13341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
6.6924 2.9287 2.5726 1.7556 1.7556 1.1625 1.1625 1.1052 1.1052 0.9222
0.9222 0.7417 0.7417 0.7757 0.7757 0.2366 0.3706 0.4645 0.5944 0.5510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78169.63535127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85896788
PAW double counting = 82548.30923271 -82151.72827632
entropy T*S EENTRO = 0.14833858
eigenvalues EBANDS = -5191.54333022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58356858 eV
energy without entropy = -846.73190716 energy(sigma->0) = -846.63301477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2408255E-03 (-0.2386746E-05)
number of electron 560.0000358 magnetization
augmentation part 41.6652373 magnetization
Broyden mixing:
rms(total) = 0.17459E-02 rms(broyden)= 0.17369E-02
rms(prec ) = 0.22757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
7.3133 2.9806 2.5400 2.5400 1.2055 1.2055 0.9967 0.9967 1.2185 1.1339
1.1339 0.7751 0.7751 0.8420 0.8420 0.6560 0.6560 0.2366 0.3706 0.4655
0.5242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78169.93562993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85839970
PAW double counting = 82547.52918857 -82150.94837122
entropy T*S EENTRO = 0.14824559
eigenvalues EBANDS = -5191.24249218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58380941 eV
energy without entropy = -846.73205500 energy(sigma->0) = -846.63322460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9810832E-04 (-0.1285282E-05)
number of electron 560.0000358 magnetization
augmentation part 41.6652229 magnetization
Broyden mixing:
rms(total) = 0.71439E-03 rms(broyden)= 0.71062E-03
rms(prec ) = 0.91093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
7.4243 2.7488 2.6525 2.6525 1.5763 1.2693 1.2693 0.9434 0.9434 1.0243
1.0243 0.7833 0.7833 0.9065 0.9065 0.7088 0.7088 0.2366 0.3706 0.5986
0.4653 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78170.12597243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85908171
PAW double counting = 82545.46267655 -82148.88174252
entropy T*S EENTRO = 0.14826685
eigenvalues EBANDS = -5191.05306774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58390752 eV
energy without entropy = -846.73217436 energy(sigma->0) = -846.63332980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2297528E-04 (-0.6407627E-06)
number of electron 560.0000358 magnetization
augmentation part 41.6651749 magnetization
Broyden mixing:
rms(total) = 0.37764E-03 rms(broyden)= 0.36950E-03
rms(prec ) = 0.42586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
7.4235 2.8579 2.5701 2.5701 1.8374 1.3364 1.3364 0.9942 0.9942 1.0483
1.0483 0.7778 0.7778 0.8439 0.8439 0.7605 0.7605 0.2366 0.3706 0.6136
0.6136 0.4653 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78170.12585966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85926680
PAW double counting = 82544.68138178 -82148.10032946
entropy T*S EENTRO = 0.14829008
eigenvalues EBANDS = -5191.05353010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58393049 eV
energy without entropy = -846.73222057 energy(sigma->0) = -846.63336052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1616404E-04 (-0.1470550E-06)
number of electron 560.0000358 magnetization
augmentation part 41.6651901 magnetization
Broyden mixing:
rms(total) = 0.24673E-03 rms(broyden)= 0.24641E-03
rms(prec ) = 0.29898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
7.8507 3.5242 2.5452 2.5452 1.5234 1.5234 1.2140 1.2140 1.1367 1.1367
1.1180 0.7948 0.7948 1.0200 0.7993 0.7993 0.8538 0.8538 0.2366 0.6573
0.6573 0.3706 0.4653 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78170.10643444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85895613
PAW double counting = 82544.71473355 -82148.13367134
entropy T*S EENTRO = 0.14826930
eigenvalues EBANDS = -5191.07264992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58394665 eV
energy without entropy = -846.73221595 energy(sigma->0) = -846.63336975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2190677E-04 (-0.1125691E-06)
number of electron 560.0000358 magnetization
augmentation part 41.6651904 magnetization
Broyden mixing:
rms(total) = 0.28260E-03 rms(broyden)= 0.28152E-03
rms(prec ) = 0.35279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
7.9809 3.8478 2.5698 2.4003 2.4003 1.3800 1.3800 1.5655 1.0553 1.0553
0.7858 0.7858 1.0313 1.0313 0.9296 0.9296 0.8220 0.8220 0.2366 0.6998
0.6998 0.3706 0.6480 0.4653 0.5261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78170.11335618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85892051
PAW double counting = 82544.80351236 -82148.22248895
entropy T*S EENTRO = 0.14823834
eigenvalues EBANDS = -5191.06564470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58396856 eV
energy without entropy = -846.73220690 energy(sigma->0) = -846.63338134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7761344E-05 (-0.1026851E-06)
number of electron 560.0000358 magnetization
augmentation part 41.6651904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46159.28967907
-Hartree energ DENC = -78170.09422783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85865126
PAW double counting = 82544.65913390 -82148.07799871
entropy T*S EENTRO = 0.14820023
eigenvalues EBANDS = -5191.08458524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58397632 eV
energy without entropy = -846.73217655 energy(sigma->0) = -846.63337640
--------------------------------------------------------------------------------------------------------
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 -90.0954 2 -90.1104 3 -90.1417 4 -89.9200 5 -89.9693
6 -90.1052 7 -90.2725 8 -90.0447 9 -90.0651 10 -89.6315
11 -89.9194 12 -90.2277 13 -90.1030 14 -90.0175 15 -90.2179
16 -90.0708 17 -90.9556 18 -89.9238 19 -90.1816 20 -90.0738
21 -90.2473 22 -90.0133 23 -89.9976 24 -90.5354 25 -89.9246
26 -90.3382 27 -90.0849 28 -91.0741 29 -90.6357 30 -90.3968
31 -90.1065 32 -75.4740 33 -76.0946 34 -75.9853 35 -76.0241
36 -76.4685 37 -75.9417 38 -75.9801 39 -75.6717 40 -75.9863
41 -76.1191 42 -76.0075 43 -75.7379 44 -75.9714 45 -76.2510
46 -75.9455 47 -76.4908 48 -75.4565 49 -75.9347 50 -75.9402
51 -75.8508 52 -76.4551 53 -76.0574 54 -75.9972 55 -76.1156
56 -75.9938 57 -76.0954 58 -76.0036 59 -76.1582 60 -75.9395
61 -75.9095 62 -76.3329 63 -75.4627 64 -76.2589 65 -75.9473
66 -76.6999 67 -76.5017 68 -76.1994 69 -75.9483 70 -76.3820
71 -76.0065 72 -76.1871 73 -75.9998 74 -76.3385 75 -76.0127
76 -76.4961 77 -76.0622 78 -76.1866 79 -75.4608 80 -75.8782
81 -75.9284 82 -76.3779 83 -76.5062 84 -75.9912 85 -75.9769
86 -76.7311 87 -76.0162 88 -76.3332 89 -76.0123 90 -76.2432
91 -75.9492 92 -76.0171 93 -75.9620 94 -75.7522 95 -76.2471
96 -76.1923 97 -76.1377 98 -76.1372 99 -75.7554 100 -75.8431
101 -75.8969 102 -38.9538 103 -40.6994 104 -38.9669 105 -40.6781
106 -38.9361 107 -40.7268 108 -38.9543 109 -40.7324 110 -40.1862
111 -40.2299 112 -40.3989 113 -39.9921 114 -39.7849 115 -40.1622
116 -40.1576 117 -40.1019
E-fermi : -2.3044 XC(G=0): -6.1304 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1969 2.00000
2 -21.6825 2.00000
3 -21.6188 2.00000
4 -21.5229 2.00000
5 -21.4969 2.00000
6 -21.3821 2.00000
7 -21.3728 2.00000
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231 -3.5580 2.00000
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233 -3.5389 2.00000
234 -3.4842 2.00000
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236 -3.4206 2.00000
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238 -3.4008 2.00000
239 -3.3780 2.00000
240 -3.3649 2.00000
241 -3.3582 2.00000
242 -3.3144 2.00000
243 -3.2932 2.00000
244 -3.2744 2.00000
245 -3.2434 2.00000
246 -3.2079 2.00000
247 -3.1873 2.00000
248 -3.1667 2.00000
249 -3.1541 2.00000
250 -3.1484 2.00000
251 -3.1203 2.00000
252 -3.0972 2.00000
253 -3.0773 2.00000
254 -3.0503 2.00000
255 -3.0194 2.00001
256 -3.0025 2.00001
257 -2.9946 2.00001
258 -2.9609 2.00004
259 -2.9572 2.00004
260 -2.9398 2.00007
261 -2.9304 2.00009
262 -2.8992 2.00022
263 -2.8810 2.00035
264 -2.8564 2.00067
265 -2.8496 2.00079
266 -2.8070 2.00218
267 -2.7553 2.00646
268 -2.7411 2.00845
269 -2.6932 2.01906
270 -2.6692 2.02705
271 -2.6580 2.03135
272 -2.6074 2.05396
273 -2.5514 2.07088
274 -2.5443 2.07072
275 -2.5039 2.04977
276 -2.4888 2.03008
277 -2.4556 1.95612
278 -2.4295 1.86256
279 -2.4046 1.74140
280 -2.3946 1.68411
281 2.7025 -0.00000
282 3.1112 0.00000
283 3.6561 0.00000
284 4.0567 0.00000
285 4.3669 0.00000
286 4.3852 0.00000
287 4.4783 0.00000
288 4.5820 0.00000
289 4.6710 0.00000
290 4.8554 0.00000
291 4.9932 0.00000
292 5.0799 0.00000
293 5.1063 0.00000
294 5.2622 0.00000
295 5.2977 0.00000
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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 57551.86771 57694.96264-69087.72974 22.91952 286.56119 -215.89126
Hartree 67685.70199 67421.03820-56936.62721 33.59010 281.64062 -100.67011
E(xc) -2611.31967 -2609.21524 -2611.00434 0.88569 -0.09036 -0.49968
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n-local -802.05011 -794.13149 -778.02785 -8.89168 -1.24754 -2.17563
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Kinetic 10564.28006 10458.78146 10428.16750 -9.47565 3.69803 41.04887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.1380328 -24.6592439 -41.3500284 6.8579016 0.6482357 0.8428214
in kB -10.9030415 -17.7606142 -29.7820121 4.9393463 0.4668863 0.6070350
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.926E+02 -.845E+02 0.489E+02 0.142E-12 0.853E-12 -.293E-11 0.926E+02 0.845E+02 -.488E+02 0.155E-02 -.310E-02 -.433E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.032653 0.037910 0.019663
3.58065 1.22216 7.20237 -0.059000 -0.052743 0.027117
2.96411 0.87574 14.27913 -0.020068 0.008261 0.037023
0.91763 3.88766 3.51309 -0.025556 -0.007594 0.092950
0.84938 3.73618 10.84339 -0.168804 0.289016 -0.595038
3.36384 3.62790 5.36278 0.018387 0.007478 0.073682
3.32092 3.42552 12.59045 0.005243 -0.029427 -0.079099
1.19462 6.16473 8.95528 -0.036754 -0.139069 0.105488
3.63807 6.09720 7.19090 0.022443 0.017429 0.109054
3.08647 5.83360 14.38614 0.083044 0.045590 0.126489
1.04515 8.74535 3.44062 0.020719 -0.006575 0.099919
0.79931 8.55019 10.86674 0.236585 -0.069992 -0.054970
3.44327 8.50887 5.35962 -0.006507 -0.041850 0.104704
3.30621 8.20166 12.61895 -0.027166 0.026814 -0.016797
6.02722 1.70194 9.06670 0.055723 -0.087823 -0.221694
8.41137 0.97806 7.22696 0.069058 0.003140 0.008729
7.91057 1.19607 14.45399 -0.028396 0.023209 0.009758
5.75312 3.60997 3.48643 0.012624 0.016258 0.092587
5.78579 4.15253 10.80634 -0.198818 0.870063 -0.314940
8.19149 3.40094 5.38287 0.024690 0.006568 0.092994
8.10301 3.44925 12.56184 -0.008542 -0.002746 0.002615
6.09912 6.62892 9.02959 -0.061670 -0.060085 0.120824
8.47371 5.90592 7.15372 -0.005193 0.033679 0.085019
7.93234 6.41010 15.30825 0.066205 0.027975 -0.006646
5.82431 8.48726 3.46446 -0.002119 0.014750 0.092794
5.68854 9.02657 10.85883 0.361374 -0.651232 0.534150
8.28989 8.29991 5.31138 0.006888 -0.007672 0.134106
8.12984 8.34713 12.77520 -0.017055 -0.042659 0.035151
9.39439 3.78973 15.24056 -0.005007 0.042071 -0.018680
5.29524 2.13300 15.30783 0.016125 -0.025818 0.012285
6.09603 4.71153 16.91595 -0.230650 0.113541 0.018659
0.63546 0.18203 2.42785 -0.013136 -0.007311 -0.033201
0.73207 0.31376 10.27931 -0.120972 0.008034 -0.081920
2.87554 2.37976 6.29488 -0.006116 0.043162 -0.023239
2.99206 1.84826 12.95919 -0.021500 -0.033249 -0.010623
1.44258 2.65182 2.52740 0.007215 0.005333 -0.043838
1.45982 2.72874 9.72879 -0.025788 -0.078242 -0.032427
4.01271 4.80434 6.28263 0.007729 -0.110321 -0.060655
3.44578 4.31482 13.95262 -0.015016 0.014770 0.018359
4.47080 3.04400 4.31939 0.059272 -0.023296 -0.054091
4.30768 3.68722 11.26732 -0.522724 -0.648747 1.383259
2.10813 4.27747 4.56105 -0.071443 0.018695 -0.058163
1.86501 3.95715 12.05740 -0.004625 0.004090 -0.001102
2.54297 0.71836 8.35384 0.041758 -0.001391 -0.026222
1.46850 0.73580 14.92046 0.011182 -0.001115 -0.014294
0.07447 1.44374 7.88135 -0.020434 0.026115 -0.040047
8.72751 2.26156 15.41181 -0.002525 -0.013272 0.005471
0.43282 5.10407 2.57692 0.003419 -0.001400 -0.021299
0.62879 5.16990 10.11027 -0.212775 0.096703 -0.307275
2.94232 7.26556 6.29074 -0.023084 0.084251 -0.069359
3.64095 6.71101 13.12229 -0.045257 -0.035881 -0.050720
1.55355 7.46494 2.50534 0.000939 -0.013576 -0.035653
1.34154 7.61766 9.66182 -0.032788 0.084185 0.051782
4.04763 9.70253 6.29233 0.017658 -0.063860 -0.045701
3.62525 9.19814 13.86578 0.001742 0.007632 0.003689
4.58206 7.92083 4.35471 0.065477 0.006878 -0.046197
4.22387 8.51366 11.33720 0.432236 0.287257 -0.546454
2.21342 9.14452 4.50882 -0.070976 0.020242 -0.058705
1.75812 8.45733 12.18016 -0.012255 0.030633 -0.001375
2.63791 5.65983 8.40368 0.022630 0.019901 -0.053908
0.21787 6.29261 7.66720 0.003868 0.043274 -0.052139
9.07987 5.31013 15.86935 0.029264 0.058688 -0.004312
5.37499 9.65934 2.45523 0.032302 -0.019957 -0.030328
5.54627 0.81586 10.35004 0.083487 -0.050200 0.242213
7.90330 1.93310 6.01566 -0.023520 0.065523 -0.032606
7.60835 1.95394 13.02522 -0.002237 0.012042 0.015372
6.27660 2.34148 2.54339 -0.003045 -0.009312 -0.037057
6.35765 3.19769 9.61702 0.057581 -0.047144 0.193680
8.50401 4.36893 6.64983 -0.003580 -0.109813 -0.089032
8.91007 4.19435 13.73519 -0.001929 0.003689 0.004175
9.43985 3.24281 4.36181 0.097284 -0.018058 -0.077957
9.16057 3.21527 11.41894 1.141318 -0.285661 -1.778281
6.91752 3.98328 4.56456 -0.073593 0.020816 -0.055749
6.81693 4.26208 12.05957 0.017417 0.002431 0.011049
7.33201 0.98390 8.43668 -0.100954 0.031001 0.063096
6.50380 0.96936 15.28104 -0.027107 0.007958 0.002773
4.89063 1.84584 7.92346 0.037486 0.016137 0.049749
3.84358 1.44010 15.54488 -0.026315 0.022534 -0.033580
5.33828 4.79881 2.48351 0.016423 0.009742 -0.050016
5.66636 5.67604 10.26968 -0.178507 0.024667 -0.315111
7.98832 6.81285 5.89714 -0.019314 0.073980 -0.068121
8.01640 7.00733 13.75323 -0.021415 0.028795 0.023796
6.31671 7.20436 2.52549 0.008165 -0.000410 -0.031949
6.25662 8.12866 9.63391 -0.011734 0.114555 -0.055367
8.60621 9.23844 6.60336 0.005254 -0.078403 -0.065174
8.61405 9.53819 13.91077 -0.016083 0.005407 0.008660
9.53717 8.16664 4.29089 0.095773 -0.003851 -0.075975
9.06503 8.10797 11.39279 -0.892931 0.208428 1.908222
7.01990 8.89665 4.49628 -0.083240 0.053072 -0.079102
6.69442 8.85575 12.17153 0.005118 0.008406 0.004502
7.50172 6.09504 8.43550 0.002177 -0.017153 -0.028852
6.54361 5.58679 15.58603 0.042249 -0.000096 -0.055295
5.00684 6.67406 7.83667 -0.032627 0.014876 -0.083319
3.89083 6.02790 15.78775 -0.013173 -0.155962 -0.331608
5.46014 3.29341 16.41188 0.072920 -0.066455 0.017388
5.30050 2.70915 13.76232 -0.002230 0.001055 0.018138
8.11374 7.63278 16.38949 0.016405 0.020071 -0.010650
1.17715 3.56177 15.73806 0.018627 0.019915 -0.005988
1.54089 6.33940 14.56330 -0.070060 0.007440 -0.033568
7.38853 4.23463 17.82250 0.183296 -0.075765 0.085199
5.10953 5.56118 17.93697 0.170251 -0.124924 0.304846
0.94317 1.12583 2.52410 -0.000692 -0.005166 0.006102
1.88421 2.93589 1.71068 0.007029 -0.012210 0.020372
0.87289 5.99837 2.57787 -0.000356 -0.008074 0.011562
1.98471 7.71363 1.67129 0.001299 -0.009648 0.035086
5.71013 0.85173 2.54231 0.001294 -0.014510 -0.011668
6.65283 2.60701 1.68821 0.002072 -0.006519 0.025978
5.71277 5.72099 2.54868 0.005635 -0.006762 0.008928
6.70632 7.45709 1.67235 0.007986 -0.011969 0.031617
5.97803 2.26869 13.20021 -0.021576 0.019918 0.018066
0.79232 0.17832 14.48637 -0.008027 0.000502 -0.000433
7.50740 8.38767 16.29899 0.023764 0.012652 0.030247
1.42194 2.61222 15.75926 0.004563 0.009535 -0.000679
1.03230 6.02425 15.33732 -0.015957 0.006496 -0.017245
8.07986 4.90292 17.96040 0.059834 -0.028143 0.005819
5.37423 5.43573 18.86947 -0.047715 0.021214 -0.256372
3.62251 6.64823 16.47352 -0.067217 0.136666 0.146911
-----------------------------------------------------------------------------------
total drift: -0.027559 -0.025624 0.024928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5839763227 eV
energy without entropy= -846.7321765480 energy(sigma->0) = -846.63337640
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.003 0.531 2.162
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 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.951 0.469 2.042
30 0.625 0.972 0.492 2.090
31 0.622 0.954 0.473 2.049
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 1.237 2.997 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.007 4.237
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 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.199
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.978 0.010 4.229
95 1.229 3.001 0.005 4.235
96 1.247 2.976 0.011 4.234
97 1.244 2.954 0.011 4.208
98 1.247 2.955 0.011 4.213
99 1.245 2.959 0.010 4.214
100 1.245 2.956 0.011 4.212
101 1.248 2.942 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.159
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.15 239.31 16.12 363.57
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 999.566
User time (sec): 796.285
System time (sec): 203.281
Elapsed time (sec): 1000.382
Maximum memory used (kb): 948104.
Average memory used (kb): N/A
Minor page faults: 322548
Major page faults: 0
Voluntary context switches: 23926