iterations/neb0_image05_iter69_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 21:57:28
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.591 0.617- 39 1.61 94 1.63 51 1.65 99 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.61 55 1.61 57 1.62 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.58 70 1.61 74 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 92 1.61 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 82 1.64 90 1.64 88 1.69 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.518 0.706- 95 1.66 92 1.68 100 1.68 94 1.73 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.435 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.563- 14 1.61 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.591- 14 1.61 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.862 0.519- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.680- 29 1.66 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.557- 21 1.64 17 1.65
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.438 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.108 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.720 0.586- 28 1.64 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.583 0.655- 24 1.61 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.674- 10 1.63 31 1.73
95 0.551 0.350 0.695- 30 1.61 31 1.66
96 0.539 0.270 0.583- 110 0.98 30 1.66
97 0.834 0.782 0.700- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.179 0.651 0.631- 114 0.97 10 1.65
100 0.675 0.520 0.763- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.98 117 1.00 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.613 0.227 0.561- 96 0.98
111 0.079 0.015 0.619- 45 0.97
112 0.772 0.860 0.695- 97 0.97
113 0.149 0.271 0.674- 98 0.98
114 0.128 0.610 0.663- 99 0.97
115 0.773 0.529 0.756- 100 0.97
116 0.502 0.627 0.798- 101 0.98
117 0.385 0.648 0.748- 101 1.00
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301207170 0.087664940 0.608211310
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342748770 0.345462160 0.536314550
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.333433130 0.591236290 0.616635950
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344306300 0.838657850 0.539278430
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810501440 0.124891410 0.617911140
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836349820 0.354182230 0.536295190
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816003830 0.657991820 0.652529690
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838620460 0.856093170 0.545461830
0.964592950 0.388241380 0.650994180
0.537777430 0.224582560 0.650941040
0.567753770 0.517787150 0.706147610
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300357460 0.184662130 0.551255520
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353542620 0.435429030 0.594697850
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195332160 0.406280860 0.513588750
0.264636230 0.071637870 0.356300840
0.149569010 0.070796390 0.636873620
0.011309780 0.146078830 0.336132900
0.896546310 0.232056090 0.658785030
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381635940 0.688059690 0.562644790
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374335610 0.943075380 0.591267470
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184443150 0.861766630 0.519451560
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923133490 0.538724880 0.679856040
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782922290 0.202476820 0.556582450
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921158080 0.429714500 0.585924630
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703624100 0.437503310 0.514333030
0.756106810 0.098888730 0.359836870
0.664947890 0.107542150 0.652801110
0.505562790 0.187344010 0.337930610
0.390497450 0.150521270 0.661661710
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834894060 0.719686730 0.586418750
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880847190 0.979568460 0.594964350
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690526370 0.906898630 0.519229420
0.773522520 0.623413830 0.359786520
0.669503190 0.582943160 0.655260420
0.517488120 0.682834440 0.334225970
0.429876760 0.597014230 0.673546930
0.551217490 0.350216530 0.695041450
0.539061040 0.269998100 0.582631670
0.833814620 0.782413910 0.699511180
0.120934050 0.367782050 0.673229820
0.178733730 0.650526630 0.630973600
0.674868530 0.520417460 0.762555000
0.438903790 0.582199070 0.771095650
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.612824410 0.226656870 0.560529300
0.079060780 0.014725840 0.618977200
0.772346480 0.860274560 0.695111470
0.148510100 0.271150390 0.673953690
0.127884180 0.610326700 0.662567890
0.773120980 0.528560660 0.755779940
0.501956240 0.627045010 0.797774130
0.384771970 0.648041210 0.747580210
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30120717 0.08766494 0.60821131
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34274877 0.34546216 0.53631455
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33343313 0.59123629 0.61663595
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34430630 0.83865785 0.53927843
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81050144 0.12489141 0.61791114
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83634982 0.35418223 0.53629519
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81600383 0.65799182 0.65252969
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83862046 0.85609317 0.54546183
0.96459295 0.38824138 0.65099418
0.53777743 0.22458256 0.65094104
0.56775377 0.51778715 0.70614761
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30035746 0.18466213 0.55125552
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35354262 0.43542903 0.59469785
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19533216 0.40628086 0.51358875
0.26463623 0.07163787 0.35630084
0.14956901 0.07079639 0.63687362
0.01130978 0.14607883 0.33613290
0.89654631 0.23205609 0.65878503
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38163594 0.68805969 0.56264479
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37433561 0.94307538 0.59126747
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18444315 0.86176663 0.51945156
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92313349 0.53872488 0.67985604
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78292229 0.20247682 0.55658245
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92115808 0.42971450 0.58592463
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70362410 0.43750331 0.51433303
0.75610681 0.09888873 0.35983687
0.66494789 0.10754215 0.65280111
0.50556279 0.18734401 0.33793061
0.39049745 0.15052127 0.66166171
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83489406 0.71968673 0.58641875
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88084719 0.97956846 0.59496435
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69052637 0.90689863 0.51922942
0.77352252 0.62341383 0.35978652
0.66950319 0.58294316 0.65526042
0.51748812 0.68283444 0.33422597
0.42987676 0.59701423 0.67354693
0.55121749 0.35021653 0.69504145
0.53906104 0.26999810 0.58263167
0.83381462 0.78241391 0.69951118
0.12093405 0.36778205 0.67322982
0.17873373 0.65052663 0.63097360
0.67486853 0.52041746 0.76255500
0.43890379 0.58219907 0.77109565
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61282441 0.22665687 0.56052930
0.07906078 0.01472584 0.61897720
0.77234648 0.86027456 0.69511147
0.14851010 0.27115039 0.67395369
0.12788418 0.61032670 0.66256789
0.77312098 0.52856066 0.75577994
0.50195624 0.62704501 0.79777413
0.38477197 0.64804121 0.74758021
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93505905 0.85423523 14.24897994
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33985369 3.36629383 12.56460566
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.24907912 5.76119561 14.44634971
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35503077 8.17215046 12.63404249
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89778539 1.21698186 14.47622446
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14966028 3.45126499 12.56415210
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95140244 6.41168285 15.28725677
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17178612 8.34204580 12.77890521
9.39930237 3.78314824 15.25128333
5.24027537 2.18840433 15.25003838
5.53237442 5.04548368 16.54340024
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92677920 1.79940689 12.91463792
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44503242 4.24295981 13.93239093
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90337907 3.95893071 12.03219289
2.57870011 0.69806233 8.34730206
1.45744830 0.68986268 14.92047137
0.11020612 1.42343886 7.87481402
8.73623414 2.26122880 15.43380487
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71878272 6.70467380 13.18146209
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64764597 9.18962829 13.85202508
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79727308 8.39732981 12.16954492
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99530813 5.24950762 15.92744975
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62904533 1.97299893 13.03943553
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97605910 4.18727560 13.72685474
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85633839 4.26317225 12.04962964
7.36774671 0.96360343 8.43014304
6.47946502 1.04792512 15.29361551
4.92636561 1.82553998 7.91693019
3.80513211 1.46672742 15.50119881
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13547489 7.01285780 13.73843082
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58325689 9.54522854 13.93863440
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72870992 8.83711046 12.16434070
7.53745096 6.07474385 8.42896346
6.52385332 5.68038469 15.35123144
5.04256984 6.65375729 7.83013907
4.18885671 5.81749770 15.77964194
5.37123961 3.41262194 16.28320868
5.25278327 2.63094789 13.64970832
8.12495648 7.62409151 16.38792408
1.17842008 3.58378599 15.77221279
1.74163866 6.33893965 14.78224759
6.57613491 5.07111426 17.86489452
4.27681898 5.67313404 18.06498214
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.97155715 2.20861707 13.13190107
0.77039354 0.14349330 14.50119977
7.52599125 8.38279060 16.28484908
1.44712994 2.64217617 15.78917138
1.24614437 5.94721867 15.52242851
7.53353823 5.15046421 17.70617058
4.89122223 6.11012723 18.68999703
3.74934120 6.31472092 17.51406993
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
Maximum index for augmentation-charges 1360 (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 : 2901
total energy-change (2. order) : 0.4227203E+04 (-0.2387639E+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 = 46178.38054364
-Hartree energ DENC = -76286.00725266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23751908
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00915098
eigenvalues EBANDS = -1938.47714652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.20273093 eV
energy without entropy = 4227.19357995 energy(sigma->0) = 4227.19968060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4655548E+04 (-0.4559393E+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 = 46178.38054364
-Hartree energ DENC = -76286.00725266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23751908
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01758664
eigenvalues EBANDS = -6594.03399365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.34568054 eV
energy without entropy = -428.36326718 energy(sigma->0) = -428.35154275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141624E+03 (-0.5119027E+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 = 46178.38054364
-Hartree energ DENC = -76286.00725266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23751908
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07220019
eigenvalues EBANDS = -7108.25100415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.50807749 eV
energy without entropy = -942.58027768 energy(sigma->0) = -942.53214422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232506E+02 (-0.1227809E+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 = 46178.38054364
-Hartree energ DENC = -76286.00725266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23751908
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07746769
eigenvalues EBANDS = -7120.58133249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.83313833 eV
energy without entropy = -954.91060602 energy(sigma->0) = -954.85896090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4055091E+00 (-0.4049747E+00)
number of electron 560.0000127 magnetization
augmentation part 51.8943320 magnetization
Broyden mixing:
rms(total) = 0.81142E+01 rms(broyden)= 0.81086E+01
rms(prec ) = 0.84265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -76286.00725266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23751908
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07611365
eigenvalues EBANDS = -7120.98548753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23864741 eV
energy without entropy = -955.31476106 energy(sigma->0) = -955.26401863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081163E+03 (-0.4699323E+02)
number of electron 560.0000113 magnetization
augmentation part 42.2625240 magnetization
Broyden mixing:
rms(total) = 0.37462E+01 rms(broyden)= 0.37439E+01
rms(prec ) = 0.37800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -77609.27544942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99800463
PAW double counting = 45839.65600896 -45442.99619441
entropy T*S EENTRO = 0.12837898
eigenvalues EBANDS = -5749.73081019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12234681 eV
energy without entropy = -847.25072580 energy(sigma->0) = -847.16513981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4559509E+00 (-0.1485152E+01)
number of electron 560.0000109 magnetization
augmentation part 41.5661756 magnetization
Broyden mixing:
rms(total) = 0.14663E+01 rms(broyden)= 0.14660E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.2750 1.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -77831.21903691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15865223
PAW double counting = 65350.59285639 -64953.61820059
entropy T*S EENTRO = 0.09368012
eigenvalues EBANDS = -5538.77206181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66639594 eV
energy without entropy = -846.76007606 energy(sigma->0) = -846.69762265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.4079587E+00 (-0.1518654E+00)
number of electron 560.0000109 magnetization
augmentation part 41.7810998 magnetization
Broyden mixing:
rms(total) = 0.62121E+00 rms(broyden)= 0.62116E+00
rms(prec ) = 0.64013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
1.0536 1.0536 2.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -77944.38748328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00789402
PAW double counting = 75231.27312349 -74834.31567885
entropy T*S EENTRO = 0.04481446
eigenvalues EBANDS = -5428.97882172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25843725 eV
energy without entropy = -846.30325171 energy(sigma->0) = -846.27337540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9507531E-01 (-0.6786291E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7374941 magnetization
Broyden mixing:
rms(total) = 0.12177E+00 rms(broyden)= 0.12168E+00
rms(prec ) = 0.13634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
2.4826 0.9337 1.2045 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78068.19196685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16586035
PAW double counting = 82453.18830147 -82056.73938552
entropy T*S EENTRO = 0.05541470
eigenvalues EBANDS = -5309.73930071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16336193 eV
energy without entropy = -846.21877663 energy(sigma->0) = -846.18183350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1721269E-01 (-0.1690962E-01)
number of electron 560.0000107 magnetization
augmentation part 41.6741824 magnetization
Broyden mixing:
rms(total) = 0.82997E-01 rms(broyden)= 0.82887E-01
rms(prec ) = 0.96146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
2.5233 1.4475 0.9985 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78108.37199169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45848075
PAW double counting = 82883.84693034 -82487.45842587
entropy T*S EENTRO = 0.08084410
eigenvalues EBANDS = -5270.79970149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14614924 eV
energy without entropy = -846.22699334 energy(sigma->0) = -846.17309727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1788621E-01 (-0.2223765E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6838138 magnetization
Broyden mixing:
rms(total) = 0.74626E-01 rms(broyden)= 0.74361E-01
rms(prec ) = 0.95115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.5192 1.5899 0.9770 0.9519 0.9519 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78122.27959532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59368823
PAW double counting = 82677.43107114 -82280.95774462
entropy T*S EENTRO = 0.11869444
eigenvalues EBANDS = -5257.13209153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12826304 eV
energy without entropy = -846.24695747 energy(sigma->0) = -846.16782785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.1487100E-01 (-0.2550165E-02)
number of electron 560.0000107 magnetization
augmentation part 41.6841967 magnetization
Broyden mixing:
rms(total) = 0.51557E-01 rms(broyden)= 0.51440E-01
rms(prec ) = 0.66704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.5286 1.5959 0.9750 0.9750 1.0250 0.8662 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78125.38966533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62567803
PAW double counting = 82576.42455455 -82179.92849775
entropy T*S EENTRO = 0.13052218
eigenvalues EBANDS = -5254.07369835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11339204 eV
energy without entropy = -846.24391422 energy(sigma->0) = -846.15689943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.4400899E-02 (-0.3441757E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6855265 magnetization
Broyden mixing:
rms(total) = 0.74705E-01 rms(broyden)= 0.74321E-01
rms(prec ) = 0.88521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.5644 1.3814 1.1019 1.1019 1.0821 0.6913 0.3756 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78135.46283909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72137703
PAW double counting = 82472.39939990 -82075.87596543
entropy T*S EENTRO = 0.13539543
eigenvalues EBANDS = -5244.12407361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10899114 eV
energy without entropy = -846.24438657 energy(sigma->0) = -846.15412295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.3935840E-02 (-0.5290379E-02)
number of electron 560.0000107 magnetization
augmentation part 41.6863601 magnetization
Broyden mixing:
rms(total) = 0.47626E-01 rms(broyden)= 0.47092E-01
rms(prec ) = 0.63691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
2.4910 2.2326 1.0540 1.0540 1.0188 1.0188 0.4531 0.4531 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78140.61984334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76082548
PAW double counting = 82484.87323057 -82088.33765466
entropy T*S EENTRO = 0.13730288
eigenvalues EBANDS = -5239.01663085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10505530 eV
energy without entropy = -846.24235818 energy(sigma->0) = -846.15082293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.5356445E-02 (-0.3621671E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6867692 magnetization
Broyden mixing:
rms(total) = 0.89506E-01 rms(broyden)= 0.88918E-01
rms(prec ) = 0.11173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.5496 2.3703 1.0271 1.0271 1.0213 1.0213 0.6417 0.6417 0.2994 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78154.54813908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85801421
PAW double counting = 82263.47186027 -81866.89958011
entropy T*S EENTRO = 0.14347517
eigenvalues EBANDS = -5225.23375684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11041175 eV
energy without entropy = -846.25388692 energy(sigma->0) = -846.15823680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.1090721E-01 (-0.1372434E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6840945 magnetization
Broyden mixing:
rms(total) = 0.39113E-01 rms(broyden)= 0.38997E-01
rms(prec ) = 0.49624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.5787 2.5787 1.1898 1.1898 1.0446 1.0446 0.7249 0.7249 0.4689 0.2824
0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78163.18588441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90371841
PAW double counting = 82207.55861910 -81810.96895705
entropy T*S EENTRO = 0.14379239
eigenvalues EBANDS = -5216.64850760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09950453 eV
energy without entropy = -846.24329693 energy(sigma->0) = -846.14743533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3674737E-03 (-0.5203580E-03)
number of electron 560.0000108 magnetization
augmentation part 41.6843640 magnetization
Broyden mixing:
rms(total) = 0.23583E-01 rms(broyden)= 0.23525E-01
rms(prec ) = 0.31925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.8513 2.5163 1.3023 1.3023 1.0861 1.0861 0.8331 0.6733 0.6733 0.4814
0.2763 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78170.28166087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92670441
PAW double counting = 82171.07729999 -81774.47412490
entropy T*S EENTRO = 0.14342687
eigenvalues EBANDS = -5209.58923214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09987201 eV
energy without entropy = -846.24329887 energy(sigma->0) = -846.14768096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1152269E-02 (-0.2939159E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6859022 magnetization
Broyden mixing:
rms(total) = 0.11166E-01 rms(broyden)= 0.10852E-01
rms(prec ) = 0.15447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.9951 2.5463 1.3101 1.3101 1.1742 1.1742 0.7410 0.7410 0.8480 0.7909
0.5081 0.2768 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78178.52851403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94456318
PAW double counting = 82162.73855843 -81766.12250238
entropy T*S EENTRO = 0.14456819
eigenvalues EBANDS = -5201.37541231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10102428 eV
energy without entropy = -846.24559247 energy(sigma->0) = -846.14921367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2589962E-02 (-0.1620649E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6860631 magnetization
Broyden mixing:
rms(total) = 0.11333E-01 rms(broyden)= 0.11296E-01
rms(prec ) = 0.14612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
3.1795 2.5423 1.6710 1.3134 1.3134 1.0088 1.0088 0.7562 0.7562 0.6688
0.6688 0.4730 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78185.83855242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96650649
PAW double counting = 82173.24761002 -81776.63038049
entropy T*S EENTRO = 0.14602999
eigenvalues EBANDS = -5194.09254247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10361424 eV
energy without entropy = -846.24964423 energy(sigma->0) = -846.15229090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2369854E-02 (-0.8292098E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6851248 magnetization
Broyden mixing:
rms(total) = 0.59604E-02 rms(broyden)= 0.59344E-02
rms(prec ) = 0.80578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
3.6041 2.5682 1.8743 1.3816 1.3816 0.9789 0.9789 1.0556 0.9737 0.6855
0.6855 0.5980 0.4793 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78191.31831711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98531624
PAW double counting = 82192.33493980 -81795.71924974
entropy T*S EENTRO = 0.14668808
eigenvalues EBANDS = -5188.63307600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10598409 eV
energy without entropy = -846.25267217 energy(sigma->0) = -846.15488012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2679992E-02 (-0.5828242E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6847325 magnetization
Broyden mixing:
rms(total) = 0.50631E-02 rms(broyden)= 0.50442E-02
rms(prec ) = 0.65445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
4.4235 2.6730 2.3866 1.3080 1.3080 0.9755 0.9755 0.9570 0.9211 0.9211
0.7232 0.7232 0.6476 0.4752 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78196.38183649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99822773
PAW double counting = 82207.05074252 -81810.43566415
entropy T*S EENTRO = 0.14695432
eigenvalues EBANDS = -5183.58480265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10866408 eV
energy without entropy = -846.25561841 energy(sigma->0) = -846.15764886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.1524250E-02 (-0.3490450E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6842863 magnetization
Broyden mixing:
rms(total) = 0.70955E-02 rms(broyden)= 0.70415E-02
rms(prec ) = 0.92322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
4.9344 2.6659 2.4377 1.4556 1.4556 0.9324 0.9324 1.0599 1.0599 0.9806
0.8814 0.6818 0.6818 0.5699 0.4831 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78199.29618160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00363371
PAW double counting = 82221.48094634 -81824.86867922
entropy T*S EENTRO = 0.14714440
eigenvalues EBANDS = -5180.67476659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11018834 eV
energy without entropy = -846.25733274 energy(sigma->0) = -846.15923647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.7350471E-03 (-0.3253497E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6842160 magnetization
Broyden mixing:
rms(total) = 0.28090E-02 rms(broyden)= 0.27450E-02
rms(prec ) = 0.34354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
5.8509 2.8108 2.4677 1.4252 1.4252 0.9755 0.9755 1.1612 1.1612 0.9629
0.7856 0.7856 0.7241 0.7241 0.5659 0.4833 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78200.99262072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00961544
PAW double counting = 82225.18695383 -81828.57607319
entropy T*S EENTRO = 0.14752929
eigenvalues EBANDS = -5178.98404266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11092338 eV
energy without entropy = -846.25845267 energy(sigma->0) = -846.16009981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.7371930E-03 (-0.1518965E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6839433 magnetization
Broyden mixing:
rms(total) = 0.60527E-02 rms(broyden)= 0.60213E-02
rms(prec ) = 0.79564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
6.3749 2.7648 2.5093 1.7415 1.3464 1.3464 1.1672 1.1672 1.0199 1.0199
0.8159 0.8159 0.6986 0.6986 0.7591 0.5923 0.4807 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78201.91274648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01014284
PAW double counting = 82227.43662126 -81830.82707001
entropy T*S EENTRO = 0.14741716
eigenvalues EBANDS = -5178.06373998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11166058 eV
energy without entropy = -846.25907774 energy(sigma->0) = -846.16079963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.2434030E-03 (-0.1048806E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6841413 magnetization
Broyden mixing:
rms(total) = 0.24815E-02 rms(broyden)= 0.24657E-02
rms(prec ) = 0.32031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
7.2858 3.1198 2.5859 2.3232 1.3918 1.3918 1.4062 0.8085 0.8085 1.0208
1.0208 0.9128 0.9128 0.8521 0.7092 0.7092 0.5847 0.4812 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78202.08059677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00636132
PAW double counting = 82225.83863583 -81829.22808562
entropy T*S EENTRO = 0.14715720
eigenvalues EBANDS = -5177.89309056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11190398 eV
energy without entropy = -846.25906118 energy(sigma->0) = -846.16095638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.2151570E-03 (-0.4853524E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6845031 magnetization
Broyden mixing:
rms(total) = 0.14906E-02 rms(broyden)= 0.14503E-02
rms(prec ) = 0.16695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
7.3754 3.1663 2.5094 2.5094 1.4374 1.4374 1.1189 1.1189 1.1012 1.1012
0.8078 0.8078 0.8567 0.8205 0.8205 0.6985 0.6985 0.5852 0.4811 0.2769
0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78202.22405395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00411269
PAW double counting = 82225.95677249 -81829.34586213
entropy T*S EENTRO = 0.14700308
eigenvalues EBANDS = -5177.74780595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11211914 eV
energy without entropy = -846.25912222 energy(sigma->0) = -846.16112016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3263757E-04 (-0.1775748E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6843668 magnetization
Broyden mixing:
rms(total) = 0.63453E-03 rms(broyden)= 0.63227E-03
rms(prec ) = 0.70172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
7.3733 3.1865 2.6104 2.3111 1.6017 1.6017 1.2126 1.2126 1.1416 1.1416
0.8402 0.8402 0.9490 0.8178 0.8178 0.7057 0.7057 0.6679 0.5891 0.4811
0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78202.33417938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00657417
PAW double counting = 82226.02020841 -81829.41000873
entropy T*S EENTRO = 0.14705581
eigenvalues EBANDS = -5177.63951668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11215177 eV
energy without entropy = -846.25920758 energy(sigma->0) = -846.16117038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2392509E-04 (-0.5036798E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6842842 magnetization
Broyden mixing:
rms(total) = 0.86395E-03 rms(broyden)= 0.86060E-03
rms(prec ) = 0.10952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
7.6926 3.7579 2.5652 2.4001 1.6972 1.3247 1.3247 1.1248 1.1248 0.8388
0.8388 1.1449 1.0332 1.0332 0.9857 0.7021 0.7021 0.8119 0.7540 0.5841
0.4811 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78202.34503445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00713076
PAW double counting = 82226.24747845 -81829.63738373
entropy T*S EENTRO = 0.14704393
eigenvalues EBANDS = -5177.62912528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11217570 eV
energy without entropy = -846.25921963 energy(sigma->0) = -846.16119034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2898657E-04 (-0.4344122E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6842248 magnetization
Broyden mixing:
rms(total) = 0.69725E-03 rms(broyden)= 0.69622E-03
rms(prec ) = 0.92970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
7.8434 3.9205 2.6063 2.4610 1.4262 1.4262 1.3118 1.3118 1.2064 1.2064
0.8312 0.8312 1.0571 1.0571 0.7047 0.7047 0.8910 0.8056 0.8056 0.7040
0.5872 0.4811 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78202.40310211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00741444
PAW double counting = 82226.16868732 -81829.55862901
entropy T*S EENTRO = 0.14703541
eigenvalues EBANDS = -5177.57132536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11220468 eV
energy without entropy = -846.25924009 energy(sigma->0) = -846.16121649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2740489E-05 (-0.1505568E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6842248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46178.38054364
-Hartree energ DENC = -78202.40635991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00718560
PAW double counting = 82226.04980610 -81829.43965910
entropy T*S EENTRO = 0.14702251
eigenvalues EBANDS = -5177.56791725
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11220743 eV
energy without entropy = -846.25922994 energy(sigma->0) = -846.16121493
--------------------------------------------------------------------------------------------------------
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 -90.0323 2 -90.0396 3 -90.1313 4 -89.8454 5 -89.8450
6 -90.0290 7 -90.2465 8 -89.9439 9 -89.9812 10 -89.8848
11 -89.8454 12 -90.1446 13 -90.0247 14 -90.0317 15 -90.1531
16 -90.0029 17 -90.9918 18 -89.8487 19 -90.1058 20 -90.0001
21 -90.2503 22 -89.9269 23 -89.9175 24 -90.4225 25 -89.8497
26 -90.2553 27 -90.0078 28 -90.9941 29 -90.6854 30 -90.4608
31 -90.5934 32 -75.3997 33 -76.0465 34 -75.9121 35 -75.9846
36 -76.3989 37 -75.8721 38 -75.9011 39 -75.7127 40 -75.9088
41 -76.0272 42 -75.9313 43 -75.6081 44 -75.9051 45 -76.2349
46 -75.8848 47 -76.6220 48 -75.3778 49 -75.8135 50 -75.8577
51 -75.9373 52 -76.3879 53 -75.9479 54 -75.9221 55 -76.1000
56 -75.9135 57 -76.0111 58 -75.9254 59 -76.0668 60 -75.8503
61 -75.8240 62 -76.4570 63 -75.3890 64 -76.2035 65 -75.8767
66 -76.7115 67 -76.4309 68 -76.1316 69 -75.8756 70 -76.4603
71 -75.9301 72 -76.1343 73 -75.9234 74 -76.2466 75 -75.9472
76 -76.5235 77 -75.9946 78 -76.1914 79 -75.3826 80 -75.7827
81 -75.8495 82 -76.3095 83 -76.4356 84 -75.9057 85 -75.9038
86 -76.6914 87 -75.9355 88 -76.2347 89 -75.9330 90 -76.1641
91 -75.8676 92 -75.7903 93 -75.8774 94 -75.7940 95 -76.1806
96 -76.3170 97 -76.1479 98 -76.3090 99 -75.9039 100 -75.5103
101 -77.7808 102 -38.8823 103 -40.6333 104 -38.8934 105 -40.6175
106 -38.8655 107 -40.6583 108 -38.8801 109 -40.6656 110 -40.2664
111 -40.2663 112 -40.4599 113 -40.1829 114 -40.0338 115 -39.8332
116 -41.1739 117 -40.8744
E-fermi : -2.2261 XC(G=0): -6.1299 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4677 2.00000
2 -22.2147 2.00000
3 -21.6640 2.00000
4 -21.5999 2.00000
5 -21.4803 2.00000
6 -21.4399 2.00000
7 -21.3409 2.00000
8 -21.2936 2.00000
9 -21.2713 2.00000
10 -21.2426 2.00000
11 -21.2022 2.00000
12 -21.1894 2.00000
13 -21.1763 2.00000
14 -21.1549 2.00000
15 -21.0373 2.00000
16 -20.9707 2.00000
17 -20.9224 2.00000
18 -20.8742 2.00000
19 -20.8243 2.00000
20 -20.7370 2.00000
21 -20.6949 2.00000
22 -20.6887 2.00000
23 -20.6824 2.00000
24 -20.6759 2.00000
25 -20.6037 2.00000
26 -20.5498 2.00000
27 -20.4916 2.00000
28 -20.4189 2.00000
29 -20.3472 2.00000
30 -20.2991 2.00000
31 -20.2578 2.00000
32 -20.2331 2.00000
33 -20.2095 2.00000
34 -20.1990 2.00000
35 -20.1661 2.00000
36 -20.0957 2.00000
37 -20.0642 2.00000
38 -20.0405 2.00000
39 -19.9879 2.00000
40 -19.9764 2.00000
41 -19.9496 2.00000
42 -19.9125 2.00000
43 -19.8795 2.00000
44 -19.8449 2.00000
45 -19.8010 2.00000
46 -19.7669 2.00000
47 -19.7632 2.00000
48 -19.7504 2.00000
49 -19.7270 2.00000
50 -19.6587 2.00000
51 -19.6442 2.00000
52 -19.6298 2.00000
53 -19.6214 2.00000
54 -19.6100 2.00000
55 -19.5897 2.00000
56 -19.5876 2.00000
57 -19.5831 2.00000
58 -19.5640 2.00000
59 -19.5609 2.00000
60 -19.5576 2.00000
61 -19.5525 2.00000
62 -19.5411 2.00000
63 -19.5356 2.00000
64 -19.5087 2.00000
65 -19.4997 2.00000
66 -19.4881 2.00000
67 -19.4713 2.00000
68 -19.4701 2.00000
69 -19.3929 2.00000
70 -19.2182 2.00000
71 -11.4617 2.00000
72 -11.0750 2.00000
73 -10.9732 2.00000
74 -10.8214 2.00000
75 -10.6875 2.00000
76 -10.6602 2.00000
77 -10.6479 2.00000
78 -10.6152 2.00000
79 -10.5789 2.00000
80 -10.5422 2.00000
81 -10.4139 2.00000
82 -10.2913 2.00000
83 -9.8919 2.00000
84 -9.8769 2.00000
85 -9.8509 2.00000
86 -9.7831 2.00000
87 -9.6958 2.00000
88 -9.6698 2.00000
89 -9.6273 2.00000
90 -9.6011 2.00000
91 -9.5131 2.00000
92 -9.4805 2.00000
93 -9.3011 2.00000
94 -8.9266 2.00000
95 -8.8728 2.00000
96 -8.8241 2.00000
97 -8.7227 2.00000
98 -8.7058 2.00000
99 -8.6584 2.00000
100 -8.5786 2.00000
101 -8.5223 2.00000
102 -8.4806 2.00000
103 -8.4342 2.00000
104 -8.3411 2.00000
105 -8.3229 2.00000
106 -8.2445 2.00000
107 -8.1853 2.00000
108 -8.0907 2.00000
109 -8.0477 2.00000
110 -7.9482 2.00000
111 -7.9423 2.00000
112 -7.9151 2.00000
113 -7.8715 2.00000
114 -7.8471 2.00000
115 -7.8032 2.00000
116 -7.7891 2.00000
117 -7.7404 2.00000
118 -7.7330 2.00000
119 -7.7068 2.00000
120 -7.6729 2.00000
121 -7.6557 2.00000
122 -7.6224 2.00000
123 -7.5833 2.00000
124 -7.5715 2.00000
125 -7.5281 2.00000
126 -7.5119 2.00000
127 -7.4684 2.00000
128 -7.4536 2.00000
129 -7.4261 2.00000
130 -7.3972 2.00000
131 -7.3439 2.00000
132 -7.3068 2.00000
133 -7.2691 2.00000
134 -7.2588 2.00000
135 -7.2415 2.00000
136 -7.1534 2.00000
137 -7.1433 2.00000
138 -7.1054 2.00000
139 -7.0200 2.00000
140 -6.9545 2.00000
141 -6.7739 2.00000
142 -6.4048 2.00000
143 -6.2798 2.00000
144 -6.0545 2.00000
145 -5.8122 2.00000
146 -5.6659 2.00000
147 -5.6151 2.00000
148 -5.5886 2.00000
149 -5.5113 2.00000
150 -5.4721 2.00000
151 -5.4370 2.00000
152 -5.4067 2.00000
153 -5.3468 2.00000
154 -5.3127 2.00000
155 -5.2795 2.00000
156 -5.2609 2.00000
157 -5.2497 2.00000
158 -5.2255 2.00000
159 -5.2178 2.00000
160 -5.1890 2.00000
161 -5.1646 2.00000
162 -5.1544 2.00000
163 -5.1111 2.00000
164 -5.0827 2.00000
165 -5.0676 2.00000
166 -5.0457 2.00000
167 -5.0272 2.00000
168 -4.9923 2.00000
169 -4.9525 2.00000
170 -4.8991 2.00000
171 -4.8814 2.00000
172 -4.8478 2.00000
173 -4.8201 2.00000
174 -4.7975 2.00000
175 -4.7877 2.00000
176 -4.7578 2.00000
177 -4.7448 2.00000
178 -4.7311 2.00000
179 -4.6836 2.00000
180 -4.6452 2.00000
181 -4.6388 2.00000
182 -4.6144 2.00000
183 -4.5866 2.00000
184 -4.5824 2.00000
185 -4.5633 2.00000
186 -4.5176 2.00000
187 -4.5022 2.00000
188 -4.4718 2.00000
189 -4.4675 2.00000
190 -4.4590 2.00000
191 -4.4474 2.00000
192 -4.4384 2.00000
193 -4.3881 2.00000
194 -4.3698 2.00000
195 -4.3462 2.00000
196 -4.3243 2.00000
197 -4.3196 2.00000
198 -4.2910 2.00000
199 -4.2570 2.00000
200 -4.2373 2.00000
201 -4.2125 2.00000
202 -4.1970 2.00000
203 -4.1695 2.00000
204 -4.1284 2.00000
205 -4.0880 2.00000
206 -4.0810 2.00000
207 -4.0626 2.00000
208 -4.0440 2.00000
209 -4.0341 2.00000
210 -4.0188 2.00000
211 -3.9861 2.00000
212 -3.9613 2.00000
213 -3.9542 2.00000
214 -3.9396 2.00000
215 -3.8950 2.00000
216 -3.8504 2.00000
217 -3.8177 2.00000
218 -3.8093 2.00000
219 -3.7818 2.00000
220 -3.7476 2.00000
221 -3.7302 2.00000
222 -3.7164 2.00000
223 -3.7021 2.00000
224 -3.6821 2.00000
225 -3.6655 2.00000
226 -3.6225 2.00000
227 -3.6000 2.00000
228 -3.5766 2.00000
229 -3.5465 2.00000
230 -3.5311 2.00000
231 -3.5214 2.00000
232 -3.5118 2.00000
233 -3.4850 2.00000
234 -3.4801 2.00000
235 -3.4749 2.00000
236 -3.4146 2.00000
237 -3.3853 2.00000
238 -3.3467 2.00000
239 -3.3354 2.00000
240 -3.3222 2.00000
241 -3.2929 2.00000
242 -3.2888 2.00000
243 -3.2718 2.00000
244 -3.2402 2.00000
245 -3.2178 2.00000
246 -3.2041 2.00000
247 -3.1737 2.00000
248 -3.1474 2.00000
249 -3.1357 2.00000
250 -3.0991 2.00000
251 -3.0807 2.00000
252 -3.0693 2.00000
253 -3.0478 2.00000
254 -3.0415 2.00000
255 -3.0064 2.00000
256 -2.9739 2.00000
257 -2.9287 2.00001
258 -2.9212 2.00001
259 -2.8874 2.00003
260 -2.8812 2.00004
261 -2.8647 2.00006
262 -2.8538 2.00008
263 -2.8193 2.00023
264 -2.8017 2.00036
265 -2.7724 2.00077
266 -2.7639 2.00096
267 -2.7109 2.00323
268 -2.6671 2.00780
269 -2.6451 2.01162
270 -2.5829 2.03011
271 -2.5765 2.03269
272 -2.5188 2.05849
273 -2.4731 2.07089
274 -2.4675 2.07082
275 -2.4588 2.06965
276 -2.4171 2.03949
277 -2.3800 1.96353
278 -2.3593 1.89491
279 -2.3212 1.71220
280 -2.3178 1.69290
281 2.6135 -0.00000
282 3.1653 0.00000
283 3.5167 0.00000
284 3.9267 0.00000
285 4.4111 0.00000
286 4.4398 0.00000
287 4.4772 0.00000
288 4.5583 0.00000
289 4.6546 0.00000
290 4.8277 0.00000
291 4.8721 0.00000
292 5.0122 0.00000
293 5.1524 0.00000
294 5.1853 0.00000
295 5.3484 0.00000
296 5.3690 0.00000
297 5.4149 0.00000
298 5.4863 0.00000
299 5.5243 0.00000
300 5.5781 0.00000
301 5.5903 0.00000
302 5.6549 0.00000
303 5.7381 0.00000
304 5.8512 0.00000
305 5.8595 0.00000
306 5.9051 0.00000
307 5.9522 0.00000
308 6.0018 0.00000
309 6.0982 0.00000
310 6.1331 0.00000
311 6.2269 0.00000
312 6.2873 0.00000
313 6.3488 0.00000
314 6.4098 0.00000
315 6.4314 0.00000
316 6.4583 0.00000
317 6.4747 0.00000
318 6.5168 0.00000
319 6.5665 0.00000
320 6.5882 0.00000
321 6.6151 0.00000
322 6.6566 0.00000
323 6.6794 0.00000
324 6.6894 0.00000
325 6.7117 0.00000
326 6.7550 0.00000
327 6.8179 0.00000
328 6.8354 0.00000
329 6.8474 0.00000
330 6.9188 0.00000
331 6.9282 0.00000
332 6.9435 0.00000
333 6.9922 0.00000
334 7.0335 0.00000
335 7.0904 0.00000
336 7.1030 0.00000
337 7.1135 0.00000
338 7.1194 0.00000
339 7.1533 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4672 2.00000
2 -22.1967 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57742.51493 57514.06405-69078.38694 6.95871 339.94021 -122.70093
Hartree 67785.61820 67316.09790-56899.57479 50.39894 367.16819 -72.02312
E(xc) -2610.76030 -2609.35519 -2610.85135 0.66072 -0.22314 -0.46565
Local ************************118067.28149 -39.83674 -722.94894 164.64158
n-local -802.45895 -796.68627 -782.99233 -9.30647 -3.16898 1.59371
augment 335.67855 331.52309 330.53031 0.12067 1.36174 1.75242
Kinetic 10535.01867 10466.54349 10449.53830 1.38532 19.59654 26.99684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4216174 -25.2747914 -40.8581214 10.3811437 1.7256235 -0.2051614
in kB -13.9882575 -18.2039571 -29.4277202 7.4769320 1.2428659 -0.1477657
external PRESSURE = -20.5399783 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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0.458E+02 0.616E+02 -.183E+03 -.601E+02 -.754E+02 0.167E+03 0.133E+02 0.142E+02 0.173E+02 -.155E-03 -.370E-03 0.515E-02
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.417E+01 -.682E-03 0.858E-03 0.431E-02
0.220E+02 0.148E+02 -.389E+03 -.319E+02 -.862E+01 0.401E+03 0.999E+01 -.624E+01 -.121E+02 -.968E-03 -.181E-03 0.382E-02
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0.966E+02 -.159E+03 -.722E+03 -.107E+03 0.186E+03 0.699E+03 0.106E+02 -.272E+02 0.235E+02 0.249E-02 -.274E-02 -.711E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.157E-03 0.692E-03 -.166E-03
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-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.137E-03 0.710E-04 -.764E-03
-.332E+02 0.415E+02 -.291E+02 0.389E+02 -.449E+02 0.247E+02 -.569E+01 0.330E+01 0.435E+01 -.409E-03 0.307E-03 0.420E-03
0.469E+02 0.543E+02 -.952E+02 -.530E+02 -.591E+02 0.917E+02 0.596E+01 0.465E+01 0.337E+01 0.283E-03 0.230E-03 -.112E-03
0.475E+02 -.768E+02 -.145E+03 -.525E+02 0.834E+02 0.144E+03 0.500E+01 -.656E+01 0.642E+00 -.101E-03 -.409E-03 -.616E-03
-.242E+02 0.758E+02 -.159E+03 0.267E+02 -.836E+02 0.160E+03 -.241E+01 0.778E+01 -.256E+00 0.152E-03 0.355E-03 -.598E-03
0.332E+02 0.204E+01 -.196E+03 -.376E+02 -.525E+01 0.203E+03 0.439E+01 0.318E+01 -.625E+01 0.501E-03 -.123E-03 -.737E-03
-.924E+02 -.436E+01 -.145E+03 0.100E+03 0.500E+01 0.144E+03 -.813E+01 -.664E+00 0.106E+01 -.494E-03 -.114E-03 -.104E-02
-.340E+02 -.553E+02 -.176E+03 0.393E+02 0.587E+02 0.182E+03 -.533E+01 -.338E+01 -.536E+01 0.167E-04 -.381E-03 -.137E-02
0.661E+02 -.764E+02 -.110E+03 -.700E+02 0.808E+02 0.106E+03 0.423E+01 -.472E+01 0.448E+01 0.282E-03 -.577E-03 -.148E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.863E+02 0.844E+02 0.426E-13 0.725E-12 0.311E-11 0.103E+03 0.863E+02 -.847E+02 -.257E-02 0.605E-02 0.272E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.017963 0.052228 0.009270
3.61639 1.20186 7.19583 -0.056497 -0.048137 0.016934
2.93506 0.85424 14.24898 0.090394 -0.205449 0.093276
0.95336 3.86737 3.50655 -0.029396 0.007528 0.099520
0.88511 3.71588 10.83686 -0.275537 0.371848 -0.833479
3.39957 3.60760 5.35624 0.015995 0.009308 0.076344
3.33985 3.36629 12.56461 0.062448 0.021436 -0.233631
1.23036 6.14443 8.94875 -0.051149 -0.133224 0.148586
3.67381 6.07690 7.18436 0.017852 0.021943 0.122740
3.24908 5.76120 14.44635 0.072421 0.176176 -0.163183
1.08088 8.72505 3.43409 0.006747 -0.004327 0.104278
0.83505 8.52989 10.86021 0.304030 -0.207812 -0.047822
3.47900 8.48857 5.35309 0.002395 -0.053208 0.111471
3.35503 8.17215 12.63404 -0.273993 0.001055 -0.643261
6.06295 1.68164 9.06016 0.063703 -0.080475 -0.223749
8.44711 0.95776 7.22042 0.071620 -0.003013 -0.009236
7.89779 1.21698 14.47622 -0.048662 -0.142158 -0.242932
5.78885 3.58967 3.47989 0.003981 0.010886 0.077387
5.82152 4.13223 10.79981 -0.206246 0.909060 -0.287460
8.22723 3.38064 5.37634 0.028998 0.003782 0.092885
8.14966 3.45126 12.56415 -0.287949 0.120521 -0.397311
6.13485 6.60862 9.02305 -0.060036 -0.065352 0.137094
8.50944 5.88563 7.14719 0.007857 0.045661 0.102291
7.95140 6.41168 15.28726 0.307389 0.321668 -0.226998
5.86005 8.46696 3.45793 0.000791 0.017966 0.101848
5.72428 9.00627 10.85230 0.361861 -0.701744 0.520839
8.32562 8.27961 5.30484 0.009075 -0.019407 0.116588
8.17179 8.34205 12.77891 -0.116030 0.245281 -0.356948
9.39930 3.78315 15.25128 -0.085202 0.061199 -0.127183
5.24028 2.18840 15.25004 0.095712 -0.191108 -0.210582
5.53237 5.04548 16.54340 -0.017363 0.076853 -0.307563
0.67119 0.16173 2.42132 -0.005349 -0.012347 -0.041365
0.76780 0.29346 10.27278 -0.092643 -0.003536 -0.022296
2.91128 2.35946 6.28834 -0.002804 0.039331 -0.022303
2.92678 1.79941 12.91464 0.001425 0.109015 -0.097795
1.47831 2.63152 2.52086 0.014053 0.002423 -0.049442
1.49556 2.70844 9.72226 -0.030757 -0.124620 -0.053776
4.04844 4.78404 6.27610 0.010230 -0.114707 -0.068596
3.44503 4.24296 13.93239 -0.012013 0.008565 0.100278
4.50654 3.02370 4.31286 0.064231 -0.023648 -0.052749
4.34341 3.66693 11.26079 -0.589555 -0.720662 1.271759
2.14386 4.25717 4.55451 -0.080396 0.020574 -0.058994
1.90338 3.95893 12.03219 0.186433 -0.056589 0.167198
2.57870 0.69806 8.34730 0.032621 0.000805 -0.025779
1.45745 0.68986 14.92047 0.135465 0.128314 0.063102
0.11021 1.42344 7.87481 -0.025416 0.024372 -0.030075
8.73623 2.26123 15.43380 0.056277 0.094650 0.102985
0.46855 5.08377 2.57039 0.014548 -0.001725 -0.024948
0.66453 5.14960 10.10374 -0.267217 0.137629 -0.392933
2.97805 7.24526 6.28421 -0.025128 0.086871 -0.074308
3.71878 6.70467 13.18146 -0.041671 -0.458918 0.328061
1.58928 7.44464 2.49881 0.010195 -0.015883 -0.043888
1.37728 7.59736 9.65529 -0.047955 0.087514 -0.013914
4.08337 9.68223 6.28579 0.015721 -0.061057 -0.044038
3.64765 9.18963 13.85203 -0.023482 0.405561 0.381239
4.61780 7.90053 4.34818 0.061121 0.008956 -0.049572
4.25961 8.49336 11.33067 0.229628 0.123593 -0.209027
2.24916 9.12422 4.50229 -0.073718 0.025581 -0.060620
1.79727 8.39733 12.16954 0.246515 0.010422 0.182556
2.67365 5.63953 8.39714 0.034435 0.015542 -0.063993
0.25361 6.27231 7.66067 -0.001382 0.043823 -0.077439
8.99531 5.24951 15.92745 0.025972 0.001449 0.060330
5.41072 9.63904 2.44869 0.024548 -0.013192 -0.036848
5.58200 0.79556 10.34351 0.072492 -0.032159 0.253274
7.93904 1.91280 6.00913 -0.026787 0.066922 -0.030450
7.62905 1.97300 13.03944 -0.002689 -0.070808 0.160458
6.31234 2.32119 2.53686 -0.009598 -0.007957 -0.039093
6.39338 3.17739 9.61049 0.069220 -0.056157 0.207666
8.53974 4.34863 6.64330 -0.013719 -0.110629 -0.089631
8.97606 4.18728 13.72685 0.139341 0.082218 0.242674
9.47558 3.22251 4.35528 0.092315 -0.017041 -0.079154
9.19630 3.19497 11.41241 1.024891 -0.312256 -1.641556
6.95325 3.96298 4.55802 -0.067293 0.019119 -0.054105
6.85634 4.26317 12.04963 0.265062 -0.145224 0.174024
7.36775 0.96360 8.43014 -0.096198 0.029498 0.066115
6.47947 1.04793 15.29362 -0.155728 0.095322 0.053930
4.92637 1.82554 7.91693 0.044221 0.018253 0.057533
3.80513 1.46673 15.50120 -0.048861 0.004973 0.005623
5.37401 4.77851 2.47698 0.013592 0.011662 -0.052019
5.70209 5.65574 10.26315 -0.220785 0.042386 -0.349406
8.02405 6.79255 5.89061 -0.020546 0.078821 -0.070886
8.13547 7.01286 13.73843 0.073159 -0.229963 0.236516
6.35244 7.18407 2.51896 0.016572 0.001928 -0.039785
6.29235 8.10836 9.62738 -0.016458 0.122361 -0.060657
8.64195 9.21814 6.59683 0.002473 -0.068773 -0.059675
8.58326 9.54523 13.93863 0.050969 0.110056 0.061626
9.57290 8.14634 4.28435 0.100504 -0.006725 -0.079023
9.10077 8.08767 11.38626 -0.909464 0.415522 1.987863
7.05564 8.87635 4.48975 -0.087010 0.047974 -0.080795
6.72871 8.83711 12.16434 0.143592 -0.036906 0.110323
7.53745 6.07474 8.42896 0.006213 -0.018460 -0.034953
6.52385 5.68038 15.35123 -0.114086 -0.225203 -0.252225
5.04257 6.65376 7.83014 -0.030681 0.015026 -0.088096
4.18886 5.81750 15.77964 -0.184697 0.101299 0.157898
5.37124 3.41262 16.28321 0.020744 0.156884 0.012310
5.25278 2.63095 13.64971 -0.166408 0.091444 0.182957
8.12496 7.62409 16.38792 0.007966 -0.094897 -0.055657
1.17842 3.58379 15.77221 0.060092 -0.004612 0.022477
1.74164 6.33894 14.78225 0.386376 -0.110905 0.022497
6.57613 5.07111 17.86489 -0.303405 0.349385 0.127277
4.27682 5.67313 18.06498 -0.064355 -0.175209 -0.024280
0.97890 1.10553 2.51757 -0.000796 -0.007644 0.007900
1.91994 2.91559 1.70414 0.005710 -0.010391 0.024156
0.90863 5.97807 2.57133 -0.003574 -0.014547 0.013161
2.02044 7.69333 1.66475 -0.000377 -0.009791 0.041822
5.74587 0.83143 2.53578 0.000747 -0.017420 -0.009985
6.68857 2.58671 1.68167 0.000495 -0.004188 0.027714
5.74850 5.70069 2.54215 0.004942 -0.012127 0.009535
6.74205 7.43679 1.66582 0.008212 -0.014474 0.035385
5.97156 2.20862 13.13190 0.087671 -0.022538 -0.065515
0.77039 0.14349 14.50120 -0.174622 -0.125031 -0.100313
7.52599 8.38279 16.28485 0.058767 0.019093 -0.006543
1.44713 2.64218 15.78917 0.064939 -0.020678 0.006585
1.24614 5.94722 15.52243 0.000880 -0.025147 0.078431
7.53354 5.15046 17.70617 -0.166918 -0.020342 -0.167144
4.89122 6.11013 18.69000 -0.115883 0.039369 0.006295
3.74934 6.31472 17.51407 0.337604 -0.278406 0.474102
-----------------------------------------------------------------------------------
total drift: 0.058598 0.040203 0.038252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1122074250 eV
energy without entropy= -846.2592299373 energy(sigma->0) = -846.16121493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.625 1.001 0.534 2.161
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.474 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.972 0.496 2.092
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.626 0.996 0.526 2.148
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.030 0.556 2.221
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.620 0.945 0.468 2.034
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.980 0.519 2.116
28 0.599 0.889 0.430 1.919
29 0.624 0.959 0.477 2.060
30 0.624 0.966 0.486 2.075
31 0.590 0.876 0.433 1.899
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 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 1.236 3.007 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.239 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.236 2.964 0.006 4.206
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.989 0.006 4.232
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.949 0.006 4.195
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 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.237 2.995 0.006 4.239
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.970 0.005 4.203
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 1.233 2.947 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.953 0.006 4.197
89 1.233 2.994 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.009 0.005 4.244
92 1.241 2.982 0.006 4.229
93 1.230 3.008 0.005 4.243
94 1.237 2.969 0.005 4.211
95 1.230 2.991 0.005 4.226
96 1.245 2.981 0.010 4.236
97 1.244 2.951 0.011 4.206
98 1.246 2.958 0.011 4.215
99 1.244 2.953 0.010 4.207
100 1.240 2.958 0.010 4.208
101 1.250 2.950 0.014 4.214
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.149 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.152 0.006 0.000 0.159
116 0.150 0.006 0.000 0.156
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.09 239.23 16.07 363.39
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1092.242
User time (sec): 873.739
System time (sec): 218.503
Elapsed time (sec): 1092.694
Maximum memory used (kb): 952024.
Average memory used (kb): N/A
Minor page faults: 339372
Major page faults: 0
Voluntary context switches: 25289