./neb0_image05_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 22:38:25
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 0.334 0.591 0.617- 39 1.61 94 1.63 51 1.64 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 88 1.63 59 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 1.62 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 0.810 0.125 0.618- 66 1.64 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 0.652- 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 1.72 101 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 0.353 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 1.64
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 1.62 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 0.203 0.557- 21 1.64 17 1.64
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 0.673- 10 1.63 31 1.72
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 0.783 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 0.522 0.763- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.99 117 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 0.773 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 0.528 0.755- 100 0.97
116 0.503 0.627 0.798- 101 0.99
117 0.384 0.647 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
0.301190460 0.087548320 0.608201560
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342865060 0.345436660 0.536226900
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.333715860 0.591179710 0.616532710
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344206600 0.838824870 0.539176680
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810471210 0.124928050 0.617913970
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836304060 0.354265550 0.536276690
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816403970 0.658242610 0.652498990
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838610350 0.856267510 0.545395500
0.964605190 0.388189980 0.650968190
0.537641480 0.224602350 0.650936210
0.567854980 0.517986670 0.706001980
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300315950 0.184645860 0.551238850
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353337920 0.435195600 0.594721030
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195373800 0.406245560 0.513622920
0.264636230 0.071637870 0.356300840
0.149694140 0.070734210 0.636803210
0.011309780 0.146078830 0.336132900
0.896507280 0.232143610 0.658800020
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381569000 0.687928150 0.562570250
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374183830 0.943140390 0.591327400
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184469340 0.861750510 0.519462830
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923273140 0.538656240 0.679913760
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782872900 0.202535760 0.556642100
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921215660 0.429827100 0.585977110
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703709940 0.437509790 0.514352040
0.756106810 0.098888730 0.359836870
0.664890840 0.107699130 0.652864950
0.505562790 0.187344010 0.337930610
0.390307560 0.150716000 0.661617330
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834905180 0.719689230 0.586396600
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880729760 0.979683540 0.595017310
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690540560 0.906839220 0.519238160
0.773522520 0.623413830 0.359786520
0.669733850 0.582950030 0.655007300
0.517488120 0.682834440 0.334225970
0.430279580 0.596989820 0.673457050
0.551105790 0.350376680 0.695107520
0.538827870 0.270173670 0.582649870
0.834012150 0.782545820 0.699569100
0.120914150 0.367877640 0.673247360
0.179160650 0.650548660 0.631041970
0.674707810 0.521598850 0.762504390
0.438581480 0.581867850 0.771117720
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
0.612705110 0.226708900 0.560574100
0.078930460 0.014743810 0.618986510
0.772554960 0.860497240 0.695128870
0.148537410 0.271294110 0.673928280
0.128190220 0.610212030 0.662665240
0.773019160 0.528427660 0.755366300
0.502852300 0.626509650 0.798011190
0.383552790 0.647289730 0.747853390
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
0.30119046 0.08754832 0.60820156
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34286506 0.34543666 0.53622690
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33371586 0.59117971 0.61653271
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34420660 0.83882487 0.53917668
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81047121 0.12492805 0.61791397
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83630406 0.35426555 0.53627669
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81640397 0.65824261 0.65249899
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83861035 0.85626751 0.54539550
0.96460519 0.38818998 0.65096819
0.53764148 0.22460235 0.65093621
0.56785498 0.51798667 0.70600198
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30031595 0.18464586 0.55123885
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35333792 0.43519560 0.59472103
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19537380 0.40624556 0.51362292
0.26463623 0.07163787 0.35630084
0.14969414 0.07073421 0.63680321
0.01130978 0.14607883 0.33613290
0.89650728 0.23214361 0.65880002
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38156900 0.68792815 0.56257025
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37418383 0.94314039 0.59132740
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18446934 0.86175051 0.51946283
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92327314 0.53865624 0.67991376
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78287290 0.20253576 0.55664210
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92121566 0.42982710 0.58597711
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70370994 0.43750979 0.51435204
0.75610681 0.09888873 0.35983687
0.66489084 0.10769913 0.65286495
0.50556279 0.18734401 0.33793061
0.39030756 0.15071600 0.66161733
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83490518 0.71968923 0.58639660
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88072976 0.97968354 0.59501731
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69054056 0.90683922 0.51923816
0.77352252 0.62341383 0.35978652
0.66973385 0.58295003 0.65500730
0.51748812 0.68283444 0.33422597
0.43027958 0.59698982 0.67345705
0.55110579 0.35037668 0.69510752
0.53882787 0.27017367 0.58264987
0.83401215 0.78254582 0.69956910
0.12091415 0.36787764 0.67324736
0.17916065 0.65054866 0.63104197
0.67470781 0.52159885 0.76250439
0.43858148 0.58186785 0.77111772
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
0.61270511 0.22670890 0.56057410
0.07893046 0.01474381 0.61898651
0.77255496 0.86049724 0.69512887
0.14853741 0.27129411 0.67392828
0.12819022 0.61021203 0.66266524
0.77301916 0.52842766 0.75536630
0.50285230 0.62650965 0.79801119
0.38355279 0.64728973 0.74785339
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93489622 0.85309885 14.24875152
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34098686 3.36604535 12.56255222
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.25183413 5.76064427 14.44393104
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35405926 8.17377796 12.63165872
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89749082 1.21733890 14.47629076
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14921438 3.45207688 12.56371868
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95530153 6.41412663 15.28653754
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17168761 8.34374462 12.77735125
9.39942165 3.78264739 15.25067445
5.23895063 2.18859717 15.24992523
5.53336064 5.04742787 16.53998847
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92637472 1.79924835 12.91424738
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44303776 4.24068519 13.93293398
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90378483 3.95858674 12.03299341
2.57870011 0.69806233 8.34730206
1.45866760 0.68925678 14.91882183
0.11020612 1.42343886 7.87481402
8.73585382 2.26208162 15.43415605
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71813044 6.70339203 13.17971579
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64616698 9.19026177 13.85342910
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79752828 8.39717273 12.16980895
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99666892 5.24883877 15.92880200
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62856406 1.97357326 13.04083299
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97662018 4.18837281 13.72808422
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85717484 4.26323540 12.05007500
7.36774671 0.96360343 8.43014304
6.47890911 1.04945479 15.29511113
4.92636561 1.82553998 7.91693019
3.80328176 1.46862493 15.50015909
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13558324 7.01288216 13.73791190
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58211261 9.54634991 13.93987513
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72884819 8.83653155 12.16454546
7.53745096 6.07474385 8.42896346
6.52610095 5.68045164 15.34530142
5.04256984 6.65375729 7.83013907
4.19278192 5.81725984 15.77753626
5.37015117 3.41418249 16.28475654
5.25051119 2.63265870 13.65013471
8.12688127 7.62537688 16.38928101
1.17822617 3.58471745 15.77262371
1.74579871 6.33915432 14.78384934
6.57456881 5.08262611 17.86370885
4.27367829 5.66990653 18.06549919
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
5.97039466 2.20912407 13.13295063
0.76912366 0.14366840 14.50141788
7.52802275 8.38496047 16.28525673
1.44739606 2.64357662 15.78857609
1.24912652 5.94610129 15.52470919
7.53254606 5.14916822 17.69647996
4.89995372 6.10491051 18.69555080
3.73746112 6.30739826 17.52046991
--------------------------------------------------------------------------------------------------------
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 1362 (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) : 0.4226975E+04 (-0.2387596E+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 = 46182.10089421
-Hartree energ DENC = -76290.37969708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21442709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00894716
eigenvalues EBANDS = -1938.02910954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.97537825 eV
energy without entropy = 4226.96643108 energy(sigma->0) = 4226.97239586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655447E+04 (-0.4559131E+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 = 46182.10089421
-Hartree energ DENC = -76290.37969708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21442709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01798635
eigenvalues EBANDS = -6593.48530235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.47177537 eV
energy without entropy = -428.48976173 energy(sigma->0) = -428.47777082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140293E+03 (-0.5117770E+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 = 46182.10089421
-Hartree energ DENC = -76290.37969708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21442709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06173247
eigenvalues EBANDS = -7107.55833509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.50106200 eV
energy without entropy = -942.56279447 energy(sigma->0) = -942.52163949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1232184E+02 (-0.1227599E+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 = 46182.10089421
-Hartree energ DENC = -76290.37969708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21442709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06616380
eigenvalues EBANDS = -7119.88460432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82289989 eV
energy without entropy = -954.88906369 energy(sigma->0) = -954.84495449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3994353E+00 (-0.3989176E+00)
number of electron 560.0000108 magnetization
augmentation part 51.8905131 magnetization
Broyden mixing:
rms(total) = 0.81133E+01 rms(broyden)= 0.81077E+01
rms(prec ) = 0.84255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -76290.37969708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21442709
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06517177
eigenvalues EBANDS = -7120.28304755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22233516 eV
energy without entropy = -955.28750692 energy(sigma->0) = -955.24405908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080811E+03 (-0.4698907E+02)
number of electron 560.0000097 magnetization
augmentation part 42.2579134 magnetization
Broyden mixing:
rms(total) = 0.37476E+01 rms(broyden)= 0.37452E+01
rms(prec ) = 0.37816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -77612.26782384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96320828
PAW double counting = 45838.11715033 -45441.45306402
entropy T*S EENTRO = 0.12639697
eigenvalues EBANDS = -5750.44511948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14118656 eV
energy without entropy = -847.26758353 energy(sigma->0) = -847.18331889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4352817E+00 (-0.1477705E+01)
number of electron 560.0000092 magnetization
augmentation part 41.5640789 magnetization
Broyden mixing:
rms(total) = 0.14690E+01 rms(broyden)= 0.14687E+01
rms(prec ) = 0.14994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
1.2741 1.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -77832.24771839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11176236
PAW double counting = 65345.19482872 -64948.21268206
entropy T*S EENTRO = 0.07329241
eigenvalues EBANDS = -5541.44345313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70590488 eV
energy without entropy = -846.77919729 energy(sigma->0) = -846.73033568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.4380138E+00 (-0.1283986E+00)
number of electron 560.0000093 magnetization
augmentation part 41.7790128 magnetization
Broyden mixing:
rms(total) = 0.62048E+00 rms(broyden)= 0.62042E+00
rms(prec ) = 0.63961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
1.0508 1.0508 2.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -77943.61347596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97957247
PAW double counting = 75255.94098348 -74858.96744903
entropy T*S EENTRO = 0.05930057
eigenvalues EBANDS = -5433.48488785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26789111 eV
energy without entropy = -846.32719168 energy(sigma->0) = -846.28765796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1040978E+00 (-0.5938755E-01)
number of electron 560.0000090 magnetization
augmentation part 41.7331625 magnetization
Broyden mixing:
rms(total) = 0.15625E+00 rms(broyden)= 0.15583E+00
rms(prec ) = 0.17674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
2.4287 1.1205 1.1205 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78065.40926037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03094239
PAW double counting = 82313.35976585 -81916.88222584
entropy T*S EENTRO = 0.11427785
eigenvalues EBANDS = -5316.19535840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16379332 eV
energy without entropy = -846.27807117 energy(sigma->0) = -846.20188594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.1036615E-01 (-0.3565990E-01)
number of electron 560.0000093 magnetization
augmentation part 41.6887115 magnetization
Broyden mixing:
rms(total) = 0.14238E+00 rms(broyden)= 0.14165E+00
rms(prec ) = 0.16796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.5368 1.1551 1.1551 0.6752 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78094.16023887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15481338
PAW double counting = 82753.00794239 -82356.58711538
entropy T*S EENTRO = 0.10438120
eigenvalues EBANDS = -5288.51200741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17415947 eV
energy without entropy = -846.27854067 energy(sigma->0) = -846.20895320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1935691E-01 (-0.2462343E-01)
number of electron 560.0000093 magnetization
augmentation part 41.6855161 magnetization
Broyden mixing:
rms(total) = 0.14503E+00 rms(broyden)= 0.14407E+00
rms(prec ) = 0.16803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.5267 1.3825 1.0400 0.9174 0.3801 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78111.99143042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51545843
PAW double counting = 82944.72675225 -82548.29153766
entropy T*S EENTRO = 0.11986387
eigenvalues EBANDS = -5271.05197422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15480256 eV
energy without entropy = -846.27466643 energy(sigma->0) = -846.19475718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.2472756E-01 (-0.1672485E-02)
number of electron 560.0000093 magnetization
augmentation part 41.6799673 magnetization
Broyden mixing:
rms(total) = 0.83240E-01 rms(broyden)= 0.82671E-01
rms(prec ) = 0.10011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
2.5386 1.4683 1.0278 0.9048 0.6233 0.6233 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78119.10227621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59810425
PAW double counting = 82765.02570367 -82368.56658609
entropy T*S EENTRO = 0.12773851
eigenvalues EBANDS = -5264.03082432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13007500 eV
energy without entropy = -846.25781351 energy(sigma->0) = -846.17265450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.6160090E-02 (-0.4958972E-02)
number of electron 560.0000091 magnetization
augmentation part 41.6773581 magnetization
Broyden mixing:
rms(total) = 0.51571E-01 rms(broyden)= 0.51249E-01
rms(prec ) = 0.61827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
2.5658 2.0391 0.9856 0.9856 0.6175 0.5908 0.5908 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78129.45508870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66156254
PAW double counting = 82645.77263610 -82249.28549494
entropy T*S EENTRO = 0.13175016
eigenvalues EBANDS = -5253.76734528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12391491 eV
energy without entropy = -846.25566507 energy(sigma->0) = -846.16783163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4808094E-02 (-0.1990601E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6788490 magnetization
Broyden mixing:
rms(total) = 0.55135E-01 rms(broyden)= 0.54948E-01
rms(prec ) = 0.65205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
2.6252 2.3048 1.0483 1.0483 0.9025 0.5921 0.5921 0.5078 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78148.45782304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78045438
PAW double counting = 82335.33584118 -81938.77773491
entropy T*S EENTRO = 0.13797663
eigenvalues EBANDS = -5234.95588626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11910682 eV
energy without entropy = -846.25708345 energy(sigma->0) = -846.16509903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4621299E-02 (-0.1256416E-02)
number of electron 560.0000092 magnetization
augmentation part 41.6827176 magnetization
Broyden mixing:
rms(total) = 0.20274E-01 rms(broyden)= 0.19763E-01
rms(prec ) = 0.29529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.6721 2.5133 1.0576 1.0576 0.8473 0.8473 0.5700 0.5700 0.4510 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78157.41212823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82005041
PAW double counting = 82226.89360947 -81830.30096135
entropy T*S EENTRO = 0.13927663
eigenvalues EBANDS = -5226.07239765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11448552 eV
energy without entropy = -846.25376214 energy(sigma->0) = -846.16091106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.7850744E-05 (-0.5697784E-03)
number of electron 560.0000092 magnetization
augmentation part 41.6826163 magnetization
Broyden mixing:
rms(total) = 0.19328E-01 rms(broyden)= 0.19286E-01
rms(prec ) = 0.27143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.7492 2.5452 1.0750 1.0750 1.0296 1.0296 0.5578 0.5578 0.6781 0.4727
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78166.86218413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85435618
PAW double counting = 82154.23467381 -81757.62484867
entropy T*S EENTRO = 0.14084558
eigenvalues EBANDS = -5216.67540133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11449337 eV
energy without entropy = -846.25533895 energy(sigma->0) = -846.16144190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7725384E-03 (-0.2208899E-03)
number of electron 560.0000092 magnetization
augmentation part 41.6825744 magnetization
Broyden mixing:
rms(total) = 0.12764E-01 rms(broyden)= 0.12750E-01
rms(prec ) = 0.18947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
3.0659 2.5410 1.5030 1.0222 1.0222 1.0558 0.5682 0.5682 0.7064 0.7064
0.4706 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78175.18271441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88620606
PAW double counting = 82154.33730509 -81757.72045206
entropy T*S EENTRO = 0.14150690
eigenvalues EBANDS = -5208.39518270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11526591 eV
energy without entropy = -846.25677281 energy(sigma->0) = -846.16243487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2685815E-02 (-0.1545829E-03)
number of electron 560.0000092 magnetization
augmentation part 41.6822829 magnetization
Broyden mixing:
rms(total) = 0.75094E-02 rms(broyden)= 0.74623E-02
rms(prec ) = 0.11236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
3.4593 2.5548 2.0622 1.0417 1.0417 1.0082 1.0082 0.5641 0.5641 0.6758
0.6758 0.4689 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78186.82857205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92260446
PAW double counting = 82164.34263893 -81767.71749710
entropy T*S EENTRO = 0.14325690
eigenvalues EBANDS = -5196.79844806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11795172 eV
energy without entropy = -846.26120862 energy(sigma->0) = -846.16570402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3582499E-02 (-0.2160511E-03)
number of electron 560.0000091 magnetization
augmentation part 41.6828983 magnetization
Broyden mixing:
rms(total) = 0.11651E-01 rms(broyden)= 0.11598E-01
rms(prec ) = 0.14701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
3.9596 2.5792 2.2776 1.1394 1.1394 1.0177 1.0177 0.5671 0.5671 0.7445
0.7445 0.5000 0.5000 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78195.31051760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93968810
PAW double counting = 82189.54663780 -81792.92153258
entropy T*S EENTRO = 0.14454125
eigenvalues EBANDS = -5188.33841639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12153422 eV
energy without entropy = -846.26607547 energy(sigma->0) = -846.16971464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2266047E-02 (-0.7921468E-04)
number of electron 560.0000091 magnetization
augmentation part 41.6816106 magnetization
Broyden mixing:
rms(total) = 0.70336E-02 rms(broyden)= 0.70186E-02
rms(prec ) = 0.84782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
4.5593 2.6243 2.4199 1.1924 1.1152 1.1152 0.8125 0.8125 0.5647 0.5647
0.8271 0.7196 0.2494 0.4983 0.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78199.79001872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95518103
PAW double counting = 82207.32621625 -81810.70592346
entropy T*S EENTRO = 0.14478336
eigenvalues EBANDS = -5183.87210394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12380027 eV
energy without entropy = -846.26858363 energy(sigma->0) = -846.17206139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1331217E-02 (-0.3075136E-04)
number of electron 560.0000091 magnetization
augmentation part 41.6809647 magnetization
Broyden mixing:
rms(total) = 0.43574E-02 rms(broyden)= 0.43470E-02
rms(prec ) = 0.52159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
4.7594 2.6976 2.4289 1.3645 1.0952 1.0952 0.8830 0.8830 0.8289 0.8289
0.5652 0.5652 0.7227 0.2494 0.4859 0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78202.18806430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96210278
PAW double counting = 82219.49264473 -81822.87394941
entropy T*S EENTRO = 0.14464618
eigenvalues EBANDS = -5181.48057666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12513149 eV
energy without entropy = -846.26977767 energy(sigma->0) = -846.17334688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7613629E-03 (-0.1651900E-04)
number of electron 560.0000092 magnetization
augmentation part 41.6811455 magnetization
Broyden mixing:
rms(total) = 0.27085E-02 rms(broyden)= 0.26757E-02
rms(prec ) = 0.33728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
5.4704 2.7774 2.4486 1.5587 1.5587 0.9129 0.9129 1.0550 1.0550 0.5649
0.5649 0.7898 0.7898 0.7689 0.2494 0.4910 0.5134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78202.95636482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95987220
PAW double counting = 82223.59902855 -81826.98074195
entropy T*S EENTRO = 0.14455655
eigenvalues EBANDS = -5180.71030858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12589285 eV
energy without entropy = -846.27044939 energy(sigma->0) = -846.17407836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.9034469E-03 (-0.6862363E-05)
number of electron 560.0000091 magnetization
augmentation part 41.6813405 magnetization
Broyden mixing:
rms(total) = 0.17729E-02 rms(broyden)= 0.17636E-02
rms(prec ) = 0.22324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
6.3500 2.7680 2.4944 2.0092 1.3505 0.9477 0.9477 1.0454 1.0454 0.8958
0.8958 0.5649 0.5649 0.7187 0.7187 0.2494 0.4951 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78204.17454470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95856695
PAW double counting = 82223.82824604 -81827.21001193
entropy T*S EENTRO = 0.14445923
eigenvalues EBANDS = -5179.49157709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12679630 eV
energy without entropy = -846.27125553 energy(sigma->0) = -846.17494937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.3610406E-03 (-0.2570968E-05)
number of electron 560.0000091 magnetization
augmentation part 41.6813226 magnetization
Broyden mixing:
rms(total) = 0.10179E-02 rms(broyden)= 0.10141E-02
rms(prec ) = 0.12485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
6.7589 3.0054 2.4693 2.2508 1.0216 1.0216 1.1942 1.1126 1.1126 0.8964
0.8964 0.9309 0.5649 0.5649 0.2494 0.6744 0.6744 0.4999 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78204.81851472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96055724
PAW double counting = 82223.55122924 -81826.93311581
entropy T*S EENTRO = 0.14440275
eigenvalues EBANDS = -5178.84978124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12715734 eV
energy without entropy = -846.27156009 energy(sigma->0) = -846.17529159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2018254E-03 (-0.1421891E-05)
number of electron 560.0000091 magnetization
augmentation part 41.6812796 magnetization
Broyden mixing:
rms(total) = 0.60114E-03 rms(broyden)= 0.59779E-03
rms(prec ) = 0.77441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
7.2926 3.2864 2.5280 2.5280 1.2711 1.2711 0.9576 0.9576 1.0796 1.0796
0.9589 0.9589 0.5649 0.5649 0.2494 0.7821 0.6939 0.6939 0.4995 0.4995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78205.02105558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96101421
PAW double counting = 82222.99325442 -81826.37542908
entropy T*S EENTRO = 0.14428412
eigenvalues EBANDS = -5178.64749246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12735916 eV
energy without entropy = -846.27164328 energy(sigma->0) = -846.17545387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1445383E-03 (-0.1022521E-05)
number of electron 560.0000091 magnetization
augmentation part 41.6812166 magnetization
Broyden mixing:
rms(total) = 0.41247E-03 rms(broyden)= 0.41022E-03
rms(prec ) = 0.50670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
7.7302 3.5983 2.5800 2.5800 1.4442 1.4442 0.9922 0.9922 1.0470 1.0470
1.0425 1.0425 0.5649 0.5649 0.8291 0.8291 0.2494 0.6782 0.6782 0.4991
0.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78205.15955399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96154421
PAW double counting = 82221.57625631 -81824.95836506
entropy T*S EENTRO = 0.14415511
eigenvalues EBANDS = -5178.50960549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12750370 eV
energy without entropy = -846.27165881 energy(sigma->0) = -846.17555540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4304133E-04 (-0.4666326E-06)
number of electron 560.0000091 magnetization
augmentation part 41.6812276 magnetization
Broyden mixing:
rms(total) = 0.34073E-03 rms(broyden)= 0.34011E-03
rms(prec ) = 0.40556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
7.7699 3.8477 2.5162 2.5162 1.9094 1.5910 1.2350 1.2350 0.9536 0.9536
1.0256 1.0256 0.5649 0.5649 0.2494 0.8400 0.8400 0.6896 0.6896 0.6719
0.4996 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78205.21283064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96139546
PAW double counting = 82221.03496340 -81824.41686052
entropy T*S EENTRO = 0.14409772
eigenvalues EBANDS = -5178.45637737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12754674 eV
energy without entropy = -846.27164446 energy(sigma->0) = -846.17557931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1624282E-04 (-0.3257063E-06)
number of electron 560.0000091 magnetization
augmentation part 41.6812541 magnetization
Broyden mixing:
rms(total) = 0.27679E-03 rms(broyden)= 0.27590E-03
rms(prec ) = 0.31227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
8.0564 4.5053 2.8057 2.5330 2.1930 1.4731 1.1719 1.1719 0.9602 0.9602
1.0409 1.0409 0.5649 0.5649 0.8783 0.8783 0.2494 0.8117 0.8117 0.6909
0.6909 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78205.20363278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96104200
PAW double counting = 82220.94407625 -81824.32588925
entropy T*S EENTRO = 0.14404060
eigenvalues EBANDS = -5178.46526502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12756298 eV
energy without entropy = -846.27160359 energy(sigma->0) = -846.17557652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5709073E-05 (-0.1611653E-06)
number of electron 560.0000091 magnetization
augmentation part 41.6812541 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46182.10089421
-Hartree energ DENC = -78205.21643931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96119038
PAW double counting = 82220.64482921 -81824.02656231
entropy T*S EENTRO = 0.14398651
eigenvalues EBANDS = -5178.45263837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12756869 eV
energy without entropy = -846.27155520 energy(sigma->0) = -846.17556420
--------------------------------------------------------------------------------------------------------
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 -90.0378 2 -90.0444 3 -90.1195 4 -89.8395 5 -89.8467
6 -90.0278 7 -90.2422 8 -89.9423 9 -89.9836 10 -89.8789
11 -89.8398 12 -90.1607 13 -90.0239 14 -90.0505 15 -90.1657
16 -90.0048 17 -90.9978 18 -89.8430 19 -90.1263 20 -89.9950
21 -90.2622 22 -89.9382 23 -89.9134 24 -90.4260 25 -89.8440
26 -90.2793 27 -90.0033 28 -91.0128 29 -90.6777 30 -90.4653
31 -90.5825 32 -75.3925 33 -76.0573 34 -75.9144 35 -75.9673
36 -76.3927 37 -75.8736 38 -75.9023 39 -75.7034 40 -75.9049
41 -76.0486 42 -75.9272 43 -75.5981 44 -75.9109 45 -76.2338
46 -75.8879 47 -76.6251 48 -75.3704 49 -75.8102 50 -75.8601
51 -75.9387 52 -76.3819 53 -75.9510 54 -75.9251 55 -76.1061
56 -75.9095 57 -76.0405 58 -75.9216 59 -76.0910 60 -75.8488
61 -75.8140 62 -76.4537 63 -75.3816 64 -76.2219 65 -75.8752
66 -76.7226 67 -76.4245 68 -76.1469 69 -75.8683 70 -76.4614
71 -75.9238 72 -76.1415 73 -75.9177 74 -76.2656 75 -75.9563
76 -76.5283 77 -76.0041 78 -76.1905 79 -75.3752 80 -75.8010
81 -75.8454 82 -76.3148 83 -76.4291 84 -75.9251 85 -75.9015
86 -76.7070 87 -75.9292 88 -76.2586 89 -75.9272 90 -76.1918
91 -75.8692 92 -75.7765 93 -75.8854 94 -75.7935 95 -76.1749
96 -76.3244 97 -76.1546 98 -76.3033 99 -75.8980 100 -75.5359
101 -77.7456 102 -38.8759 103 -40.6273 104 -38.8866 105 -40.6116
106 -38.8588 107 -40.6522 108 -38.8733 109 -40.6594 110 -40.2639
111 -40.2632 112 -40.4563 113 -40.1816 114 -40.0095 115 -39.8351
116 -41.0367 117 -40.8725
E-fermi : -2.2202 XC(G=0): -6.1286 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3965 2.00000
2 -22.2195 2.00000
3 -21.6672 2.00000
4 -21.6053 2.00000
5 -21.4846 2.00000
6 -21.4416 2.00000
7 -21.3512 2.00000
8 -21.3020 2.00000
9 -21.2664 2.00000
10 -21.2372 2.00000
11 -21.2074 2.00000
12 -21.1892 2.00000
13 -21.1761 2.00000
14 -21.1556 2.00000
15 -21.0314 2.00000
16 -20.9732 2.00000
17 -20.9250 2.00000
18 -20.8773 2.00000
19 -20.8371 2.00000
20 -20.7443 2.00000
21 -20.6959 2.00000
22 -20.6882 2.00000
23 -20.6853 2.00000
24 -20.6707 2.00000
25 -20.6046 2.00000
26 -20.5531 2.00000
27 -20.4927 2.00000
28 -20.4197 2.00000
29 -20.3492 2.00000
30 -20.3087 2.00000
31 -20.2636 2.00000
32 -20.2274 2.00000
33 -20.2116 2.00000
34 -20.1985 2.00000
35 -20.1688 2.00000
36 -20.0992 2.00000
37 -20.0713 2.00000
38 -20.0353 2.00000
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41 -19.9575 2.00000
42 -19.9225 2.00000
43 -19.8783 2.00000
44 -19.8506 2.00000
45 -19.8106 2.00000
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50 -19.6679 2.00000
51 -19.6532 2.00000
52 -19.6404 2.00000
53 -19.6337 2.00000
54 -19.6076 2.00000
55 -19.5939 2.00000
56 -19.5882 2.00000
57 -19.5822 2.00000
58 -19.5647 2.00000
59 -19.5645 2.00000
60 -19.5548 2.00000
61 -19.5514 2.00000
62 -19.5379 2.00000
63 -19.5324 2.00000
64 -19.5085 2.00000
65 -19.4989 2.00000
66 -19.4835 2.00000
67 -19.4686 2.00000
68 -19.4637 2.00000
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74 -10.8112 2.00000
75 -10.6886 2.00000
76 -10.6626 2.00000
77 -10.6561 2.00000
78 -10.6146 2.00000
79 -10.5799 2.00000
80 -10.5418 2.00000
81 -10.3973 2.00000
82 -10.2923 2.00000
83 -9.8870 2.00000
84 -9.8716 2.00000
85 -9.8585 2.00000
86 -9.7831 2.00000
87 -9.7050 2.00000
88 -9.6741 2.00000
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90 -9.6057 2.00000
91 -9.5113 2.00000
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93 -9.2994 2.00000
94 -8.9229 2.00000
95 -8.8746 2.00000
96 -8.8200 2.00000
97 -8.7200 2.00000
98 -8.7086 2.00000
99 -8.6544 2.00000
100 -8.5870 2.00000
101 -8.5250 2.00000
102 -8.4850 2.00000
103 -8.4336 2.00000
104 -8.3430 2.00000
105 -8.3226 2.00000
106 -8.2513 2.00000
107 -8.1891 2.00000
108 -8.0969 2.00000
109 -8.0448 2.00000
110 -7.9457 2.00000
111 -7.9374 2.00000
112 -7.9096 2.00000
113 -7.8764 2.00000
114 -7.8516 2.00000
115 -7.7992 2.00000
116 -7.7921 2.00000
117 -7.7431 2.00000
118 -7.7325 2.00000
119 -7.7058 2.00000
120 -7.6859 2.00000
121 -7.6632 2.00000
122 -7.6262 2.00000
123 -7.5901 2.00000
124 -7.5779 2.00000
125 -7.5329 2.00000
126 -7.5165 2.00000
127 -7.4704 2.00000
128 -7.4559 2.00000
129 -7.4288 2.00000
130 -7.3935 2.00000
131 -7.3461 2.00000
132 -7.3118 2.00000
133 -7.2728 2.00000
134 -7.2595 2.00000
135 -7.2406 2.00000
136 -7.1507 2.00000
137 -7.1479 2.00000
138 -7.1029 2.00000
139 -7.0176 2.00000
140 -6.9536 2.00000
141 -6.7772 2.00000
142 -6.4087 2.00000
143 -6.2337 2.00000
144 -6.0555 2.00000
145 -5.8137 2.00000
146 -5.6602 2.00000
147 -5.6241 2.00000
148 -5.5828 2.00000
149 -5.5182 2.00000
150 -5.4787 2.00000
151 -5.4446 2.00000
152 -5.4151 2.00000
153 -5.3539 2.00000
154 -5.3169 2.00000
155 -5.2821 2.00000
156 -5.2634 2.00000
157 -5.2533 2.00000
158 -5.2325 2.00000
159 -5.2226 2.00000
160 -5.1931 2.00000
161 -5.1658 2.00000
162 -5.1595 2.00000
163 -5.1160 2.00000
164 -5.0898 2.00000
165 -5.0707 2.00000
166 -5.0438 2.00000
167 -5.0247 2.00000
168 -4.9873 2.00000
169 -4.9565 2.00000
170 -4.8961 2.00000
171 -4.8797 2.00000
172 -4.8519 2.00000
173 -4.8210 2.00000
174 -4.8023 2.00000
175 -4.7902 2.00000
176 -4.7601 2.00000
177 -4.7458 2.00000
178 -4.7368 2.00000
179 -4.6868 2.00000
180 -4.6465 2.00000
181 -4.6407 2.00000
182 -4.6210 2.00000
183 -4.5892 2.00000
184 -4.5889 2.00000
185 -4.5646 2.00000
186 -4.5184 2.00000
187 -4.5047 2.00000
188 -4.4745 2.00000
189 -4.4687 2.00000
190 -4.4613 2.00000
191 -4.4490 2.00000
192 -4.4415 2.00000
193 -4.3937 2.00000
194 -4.3707 2.00000
195 -4.3495 2.00000
196 -4.3236 2.00000
197 -4.3217 2.00000
198 -4.2954 2.00000
199 -4.2537 2.00000
200 -4.2407 2.00000
201 -4.2175 2.00000
202 -4.1987 2.00000
203 -4.1725 2.00000
204 -4.1312 2.00000
205 -4.0932 2.00000
206 -4.0842 2.00000
207 -4.0648 2.00000
208 -4.0472 2.00000
209 -4.0340 2.00000
210 -4.0226 2.00000
211 -3.9906 2.00000
212 -3.9617 2.00000
213 -3.9563 2.00000
214 -3.9414 2.00000
215 -3.8994 2.00000
216 -3.8514 2.00000
217 -3.8210 2.00000
218 -3.8110 2.00000
219 -3.7795 2.00000
220 -3.7501 2.00000
221 -3.7318 2.00000
222 -3.7179 2.00000
223 -3.7038 2.00000
224 -3.6782 2.00000
225 -3.6673 2.00000
226 -3.6260 2.00000
227 -3.6021 2.00000
228 -3.5777 2.00000
229 -3.5535 2.00000
230 -3.5354 2.00000
231 -3.5266 2.00000
232 -3.5094 2.00000
233 -3.4903 2.00000
234 -3.4868 2.00000
235 -3.4723 2.00000
236 -3.4245 2.00000
237 -3.3926 2.00000
238 -3.3510 2.00000
239 -3.3381 2.00000
240 -3.3261 2.00000
241 -3.2939 2.00000
242 -3.2898 2.00000
243 -3.2750 2.00000
244 -3.2430 2.00000
245 -3.2135 2.00000
246 -3.2071 2.00000
247 -3.1761 2.00000
248 -3.1448 2.00000
249 -3.1413 2.00000
250 -3.0996 2.00000
251 -3.0848 2.00000
252 -3.0694 2.00000
253 -3.0492 2.00000
254 -3.0480 2.00000
255 -3.0041 2.00000
256 -2.9758 2.00000
257 -2.9331 2.00001
258 -2.9211 2.00001
259 -2.8861 2.00003
260 -2.8803 2.00003
261 -2.8650 2.00005
262 -2.8614 2.00006
263 -2.8189 2.00019
264 -2.8078 2.00026
265 -2.7777 2.00058
266 -2.7685 2.00074
267 -2.7187 2.00239
268 -2.6670 2.00699
269 -2.6479 2.00997
270 -2.5868 2.02639
271 -2.5789 2.02934
272 -2.5194 2.05565
273 -2.4793 2.06951
274 -2.4679 2.07086
275 -2.4552 2.07010
276 -2.4168 2.04654
277 -2.3752 1.96677
278 -2.3546 1.89965
279 -2.3158 1.71578
280 -2.3127 1.69796
281 2.6090 -0.00000
282 3.1700 0.00000
283 3.5105 0.00000
284 3.9231 0.00000
285 4.4148 0.00000
286 4.4455 0.00000
287 4.4750 0.00000
288 4.5573 0.00000
289 4.6480 0.00000
290 4.8256 0.00000
291 4.8682 0.00000
292 5.0147 0.00000
293 5.1581 0.00000
294 5.1866 0.00000
295 5.3477 0.00000
296 5.3719 0.00000
297 5.4118 0.00000
298 5.4821 0.00000
299 5.5230 0.00000
300 5.5750 0.00000
301 5.5887 0.00000
302 5.6564 0.00000
303 5.7370 0.00000
304 5.8497 0.00000
305 5.8568 0.00000
306 5.9074 0.00000
307 5.9537 0.00000
308 5.9977 0.00000
309 6.0954 0.00000
310 6.1305 0.00000
311 6.2298 0.00000
312 6.2876 0.00000
313 6.3524 0.00000
314 6.4045 0.00000
315 6.4267 0.00000
316 6.4576 0.00000
317 6.4703 0.00000
318 6.5158 0.00000
319 6.5635 0.00000
320 6.5841 0.00000
321 6.6141 0.00000
322 6.6568 0.00000
323 6.6802 0.00000
324 6.6858 0.00000
325 6.7094 0.00000
326 6.7565 0.00000
327 6.8157 0.00000
328 6.8370 0.00000
329 6.8470 0.00000
330 6.9165 0.00000
331 6.9281 0.00000
332 6.9416 0.00000
333 6.9893 0.00000
334 7.0286 0.00000
335 7.0881 0.00000
336 7.0999 0.00000
337 7.1101 0.00000
338 7.1191 0.00000
339 7.1508 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3956 2.00000
2 -22.2022 2.00000
3 -21.7418 2.00000
4 -21.5257 2.00000
5 -21.4743 2.00000
6 -21.4067 2.00000
7 -21.3846 2.00000
8 -21.3520 2.00000
9 -21.2910 2.00000
10 -21.2176 2.00000
11 -21.1778 2.00000
12 -21.1533 2.00000
13 -21.1461 2.00000
14 -21.0834 2.00000
15 -21.0770 2.00000
16 -21.0428 2.00000
17 -21.0331 2.00000
18 -20.9613 2.00000
19 -20.9312 2.00000
20 -20.7228 2.00000
21 -20.6925 2.00000
22 -20.6802 2.00000
23 -20.6603 2.00000
24 -20.6132 2.00000
25 -20.4995 2.00000
26 -20.4758 2.00000
27 -20.4414 2.00000
28 -20.4147 2.00000
29 -20.3888 2.00000
30 -20.3533 2.00000
31 -20.3114 2.00000
32 -20.2541 2.00000
33 -20.1968 2.00000
34 -20.1538 2.00000
35 -20.0937 2.00000
36 -20.0894 2.00000
37 -20.0708 2.00000
38 -20.0329 2.00000
39 -20.0070 2.00000
40 -19.9784 2.00000
41 -19.9273 2.00000
42 -19.9077 2.00000
43 -19.8491 2.00000
44 -19.8281 2.00000
45 -19.8129 2.00000
46 -19.7800 2.00000
47 -19.7583 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57751.25946 57514.83012-69084.17715 5.94844 339.89793 -124.14258
Hartree 67790.85015 67318.03081-56903.74113 51.16330 367.96326 -72.51369
E(xc) -2610.70691 -2609.30802 -2610.80570 0.66054 -0.21987 -0.46624
Local ************************118076.96248 -40.25493 -723.90234 166.30667
n-local -802.18548 -796.66399 -782.82990 -9.36720 -3.19996 1.58677
augment 335.63630 331.53089 330.51998 0.15266 1.36157 1.75908
Kinetic 10534.31893 10466.69390 10449.32111 1.72945 19.54296 26.97145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4609309 -25.5097106 -41.1531076 10.0322607 1.4435335 -0.4985307
in kB -14.0165728 -18.3731557 -29.6401815 7.2256519 1.0396930 -0.3590625
external PRESSURE = -20.6766367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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0.316E-01 0.701E+02 0.697E+03 0.386E+00 -.869E+02 -.700E+03 -.326E+00 0.168E+02 0.342E+01 0.334E-03 -.324E-03 0.141E-02
0.983E+01 0.635E+02 -.128E+03 -.144E+02 -.797E+02 0.114E+03 0.554E+01 0.158E+02 0.125E+02 0.879E-03 0.394E-04 0.639E-03
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.511E+01 -.639E-03 -.506E-03 0.164E-02
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0.120E+02 0.208E+03 -.911E+03 -.185E+02 -.230E+03 0.927E+03 0.635E+01 0.223E+02 -.159E+02 0.179E-03 0.455E-03 -.662E-03
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0.740E+02 0.127E+03 -.994E+03 -.864E+02 -.129E+03 0.102E+04 0.124E+02 0.284E+01 -.287E+02 -.117E-04 0.439E-03 -.158E-02
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.237E-03 -.455E-03 0.629E-03
0.451E+02 -.584E+02 -.109E+03 -.561E+02 0.707E+02 0.124E+03 0.109E+02 -.122E+02 -.154E+02 -.187E-03 -.439E-03 0.640E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.289E-03 0.270E-04 0.230E-02
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0.452E+01 0.490E+02 0.702E+03 -.459E+01 -.641E+02 -.706E+03 0.165E+00 0.151E+02 0.360E+01 0.379E-03 0.319E-03 0.131E-02
0.457E+02 0.616E+02 -.183E+03 -.599E+02 -.754E+02 0.167E+03 0.133E+02 0.143E+02 0.173E+02 -.157E-03 0.314E-03 0.256E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.493E-03 0.368E-03 0.174E-02
0.223E+02 0.147E+02 -.389E+03 -.322E+02 -.852E+01 0.401E+03 0.101E+02 -.619E+01 -.121E+02 -.599E-04 0.749E-03 -.212E-03
-.365E+02 0.227E+02 0.128E+03 0.462E+02 -.301E+02 -.113E+03 -.973E+01 0.739E+01 -.145E+02 -.458E-03 -.232E-03 0.207E-02
0.290E+02 -.913E+02 -.624E+03 -.431E+02 0.873E+02 0.605E+03 0.140E+02 0.384E+01 0.194E+02 0.143E-02 -.902E-03 0.613E-03
-.233E+02 -.528E+02 0.302E+03 0.290E+02 0.659E+02 -.314E+03 -.568E+01 -.131E+02 0.113E+02 -.404E-03 0.107E-03 0.183E-02
0.829E+02 -.173E+03 -.804E+03 -.840E+02 0.185E+03 0.815E+03 0.899E+00 -.121E+02 -.113E+02 -.184E-03 -.462E-03 0.157E-04
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0.971E+02 -.160E+03 -.723E+03 -.107E+03 0.187E+03 0.700E+03 0.105E+02 -.272E+02 0.234E+02 -.449E-03 -.389E-03 -.971E-03
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0.156E+03 -.404E+02 -.862E+03 -.166E+03 0.268E+01 0.864E+03 0.106E+02 0.376E+02 -.234E+01 0.473E-03 -.108E-02 0.707E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.151E-04 0.529E-04 -.111E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.105E-04 0.200E-03 0.619E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.213E-04 -.372E-04 -.121E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.379E-04 -.113E-04 0.854E-04
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.469E-04 0.221E-04 -.129E-03
-.332E+02 0.416E+02 -.293E+02 0.389E+02 -.449E+02 0.249E+02 -.567E+01 0.329E+01 0.433E+01 -.155E-03 0.860E-05 -.271E-04
0.470E+02 0.542E+02 -.954E+02 -.531E+02 -.589E+02 0.920E+02 0.597E+01 0.463E+01 0.335E+01 0.482E-04 0.212E-03 -.117E-03
0.475E+02 -.767E+02 -.145E+03 -.524E+02 0.833E+02 0.144E+03 0.498E+01 -.654E+01 0.646E+00 -.393E-06 0.136E-03 -.509E-04
-.242E+02 0.758E+02 -.159E+03 0.267E+02 -.837E+02 0.160E+03 -.242E+01 0.779E+01 -.248E+00 -.382E-04 -.639E-04 -.136E-03
0.332E+02 0.199E+01 -.196E+03 -.375E+02 -.516E+01 0.202E+03 0.437E+01 0.317E+01 -.621E+01 -.177E-03 -.157E-03 0.458E-04
-.921E+02 -.325E+01 -.145E+03 0.100E+03 0.379E+01 0.144E+03 -.810E+01 -.555E+00 0.112E+01 -.945E-04 -.152E-03 0.129E-03
-.337E+02 -.542E+02 -.175E+03 0.385E+02 0.573E+02 0.180E+03 -.520E+01 -.319E+01 -.516E+01 0.158E-03 -.166E-03 -.119E-03
0.669E+02 -.758E+02 -.110E+03 -.709E+02 0.803E+02 0.106E+03 0.433E+01 -.471E+01 0.446E+01 0.139E-04 -.681E-04 0.219E-03
-----------------------------------------------------------------------------------------------
-.105E+03 -.857E+02 0.832E+02 0.611E-12 0.938E-12 -.264E-11 0.105E+03 0.858E+02 -.832E+02 0.353E-02 -.528E-02 0.648E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.017945 0.061619 0.003196
3.61639 1.20186 7.19583 -0.062018 -0.048911 0.008110
2.93490 0.85310 14.24875 0.085537 -0.117813 0.062525
0.95336 3.86737 3.50655 -0.032038 0.007680 0.097744
0.88511 3.71588 10.83686 -0.246616 0.383665 -0.811326
3.39957 3.60760 5.35624 0.014957 0.010967 0.066856
3.34099 3.36605 12.56255 0.009088 -0.003804 -0.142739
1.23036 6.14443 8.94875 -0.059550 -0.141410 0.138089
3.67381 6.07690 7.18436 0.007525 0.017314 0.120215
3.25183 5.76064 14.44393 0.062174 0.147434 -0.106554
1.08088 8.72505 3.43409 0.004347 -0.004729 0.102016
0.83505 8.52989 10.86021 0.312784 -0.209837 -0.070376
3.47900 8.48857 5.35309 0.001560 -0.053410 0.100246
3.35406 8.17378 12.63166 -0.221852 -0.074213 -0.490527
6.06295 1.68164 9.06016 0.066668 -0.080050 -0.237559
8.44711 0.95776 7.22042 0.076638 -0.005107 -0.024341
7.89749 1.21734 14.47629 -0.071133 -0.107696 -0.189700
5.78885 3.58967 3.47989 0.006160 0.012377 0.074319
5.82152 4.13223 10.79981 -0.190035 0.911279 -0.279543
8.22723 3.38064 5.37634 0.030933 0.010212 0.091104
8.14921 3.45208 12.56372 -0.213959 0.104769 -0.329481
6.13485 6.60862 9.02305 -0.050104 -0.073686 0.115878
8.50944 5.88563 7.14719 0.020638 0.043089 0.095888
7.95530 6.41413 15.28654 0.233694 0.247401 -0.194488
5.86005 8.46696 3.45793 0.002979 0.019259 0.098510
5.72428 9.00627 10.85230 0.366660 -0.695728 0.511171
8.32562 8.27961 5.30484 0.009304 -0.020596 0.111468
8.17169 8.34374 12.77735 -0.092082 0.190532 -0.275221
9.39942 3.78265 15.25067 -0.067511 0.082306 -0.087415
5.23895 2.18860 15.24993 0.096049 -0.129019 -0.158140
5.53336 5.04743 16.53999 -0.032929 0.091186 -0.318032
0.67119 0.16173 2.42132 -0.005300 -0.012425 -0.041326
0.76780 0.29346 10.27278 -0.094258 -0.010097 -0.012935
2.91128 2.35946 6.28834 -0.001561 0.036212 -0.017546
2.92637 1.79925 12.91425 0.012379 0.099640 -0.101279
1.47831 2.63152 2.52086 0.014495 0.002097 -0.049202
1.49556 2.70844 9.72226 -0.030334 -0.129120 -0.054078
4.04844 4.78404 6.27610 0.012153 -0.112043 -0.065414
3.44304 4.24069 13.93293 0.001490 0.029362 0.088041
4.50654 3.02370 4.31286 0.061849 -0.024275 -0.049344
4.34341 3.66693 11.26079 -0.552204 -0.710648 1.234937
2.14386 4.25717 4.55451 -0.077380 0.020149 -0.055538
1.90378 3.95859 12.03299 0.155939 -0.053695 0.123086
2.57870 0.69806 8.34730 0.033677 -0.000347 -0.023198
1.45867 0.68926 14.91882 0.053893 0.108524 0.077422
0.11021 1.42344 7.87481 -0.025257 0.023318 -0.024927
8.73585 2.26208 15.43416 0.048095 0.066993 0.097494
0.46855 5.08377 2.57039 0.014704 -0.001782 -0.024949
0.66453 5.14960 10.10374 -0.267339 0.136305 -0.389752
2.97805 7.24526 6.28421 -0.023411 0.086230 -0.070983
3.71813 6.70339 13.17972 -0.036403 -0.354705 0.262722
1.58928 7.44464 2.49881 0.010677 -0.015709 -0.043497
1.37728 7.59736 9.65529 -0.048602 0.098383 -0.000211
4.08337 9.68223 6.28579 0.016869 -0.058216 -0.039026
3.64617 9.19026 13.85343 0.008674 0.293296 0.300558
4.61780 7.90053 4.34818 0.058476 0.008734 -0.045761
4.25961 8.49336 11.33067 0.253215 0.138380 -0.240575
2.24916 9.12422 4.50229 -0.070787 0.025644 -0.056693
1.79753 8.39717 12.16981 0.195896 0.022361 0.155078
2.67365 5.63953 8.39714 0.039603 0.016907 -0.063016
0.25361 6.27231 7.66067 -0.001800 0.044978 -0.073680
8.99667 5.24884 15.92880 0.004525 0.034696 0.055139
5.41072 9.63904 2.44869 0.024147 -0.013525 -0.036265
5.58200 0.79556 10.34351 0.072049 -0.038553 0.261184
7.93904 1.91280 6.00913 -0.027232 0.062863 -0.025271
7.62856 1.97357 13.04083 -0.007018 -0.043785 0.126531
6.31234 2.32119 2.53686 -0.009698 -0.008262 -0.038731
6.39338 3.17739 9.61049 0.067692 -0.052749 0.214738
8.53974 4.34863 6.64330 -0.016208 -0.111312 -0.089248
8.97662 4.18837 13.72808 0.099911 0.059361 0.154442
9.47558 3.22251 4.35528 0.092264 -0.018048 -0.078731
9.19630 3.19497 11.41241 1.012405 -0.313787 -1.629308
6.95325 3.96298 4.55802 -0.068055 0.018462 -0.053078
6.85717 4.26324 12.05008 0.202968 -0.121606 0.134926
7.36775 0.96360 8.43014 -0.102461 0.030311 0.074429
6.47891 1.04945 15.29511 -0.145808 0.092764 0.034907
4.92637 1.82554 7.91693 0.048793 0.018821 0.064191
3.80328 1.46862 15.50016 -0.035223 -0.001995 0.025903
5.37401 4.77851 2.47698 0.013119 0.011258 -0.051570
5.70209 5.65574 10.26315 -0.221882 0.039413 -0.341320
8.02405 6.79255 5.89061 -0.022217 0.079038 -0.068980
8.13558 7.01288 13.73791 0.098071 -0.164107 0.185025
6.35244 7.18407 2.51896 0.016494 0.001751 -0.039364
6.29235 8.10836 9.62738 -0.018737 0.128484 -0.050558
8.64195 9.21814 6.59683 0.001796 -0.064973 -0.054878
8.58211 9.54635 13.93988 0.060809 0.069397 0.032324
9.57290 8.14634 4.28435 0.100462 -0.006746 -0.078002
9.10077 8.08767 11.38626 -0.903767 0.422716 1.979449
7.05564 8.87635 4.48975 -0.087129 0.048140 -0.078922
6.72885 8.83653 12.16455 0.110310 -0.020215 0.086795
7.53745 6.07474 8.42896 -0.005846 -0.014883 -0.024272
6.52610 5.68045 15.34530 -0.071838 -0.224762 -0.208268
5.04257 6.65376 7.83014 -0.026012 0.017793 -0.080866
4.19278 5.81726 15.77754 -0.222689 0.122478 0.124462
5.37015 3.41418 16.28476 0.040053 0.108734 -0.023285
5.25051 2.63266 13.65013 -0.106130 0.061680 0.145715
8.12688 7.62538 16.38928 -0.009711 -0.080724 -0.076579
1.17823 3.58472 15.77262 0.059301 -0.004081 0.021225
1.74580 6.33915 14.78385 0.325282 -0.132717 0.085003
6.57457 5.08263 17.86371 -0.253889 0.331869 0.097075
4.27368 5.66991 18.06550 0.219680 -0.086630 0.256870
0.97890 1.10553 2.51757 -0.000746 -0.007390 0.007799
1.91994 2.91559 1.70414 0.005772 -0.010207 0.024146
0.90863 5.97807 2.57133 -0.003653 -0.014550 0.013127
2.02044 7.69333 1.66475 -0.000364 -0.009672 0.041807
5.74587 0.83143 2.53578 0.000845 -0.017563 -0.010119
6.68857 2.58671 1.68167 0.000425 -0.004016 0.027854
5.74850 5.70069 2.54215 0.005084 -0.012140 0.009439
6.74205 7.43679 1.66582 0.008103 -0.014297 0.035492
5.97039 2.20912 13.13295 0.058886 -0.001034 -0.045712
0.76912 0.14367 14.50142 -0.148220 -0.108858 -0.088073
7.52802 8.38496 16.28526 0.078304 -0.009010 -0.002954
1.44740 2.64358 15.78858 0.076294 -0.033631 0.008258
1.24913 5.94610 15.52471 0.045888 0.001262 0.016217
7.53255 5.14917 17.69648 -0.193535 -0.015936 -0.138465
4.89995 6.10491 18.69555 -0.415043 -0.109724 -0.290036
3.73746 6.30740 17.52047 0.366012 -0.219333 0.480080
-----------------------------------------------------------------------------------
total drift: 0.055996 0.032599 0.040565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1275686926 eV
energy without entropy= -846.2715552012 energy(sigma->0) = -846.17556420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.625 1.001 0.534 2.160
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.973 0.497 2.093
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 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.029 0.555 2.220
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.944 0.467 2.031
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.503 2.085
27 0.617 0.980 0.519 2.116
28 0.599 0.889 0.430 1.918
29 0.624 0.960 0.478 2.062
30 0.623 0.965 0.485 2.074
31 0.590 0.877 0.433 1.900
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 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
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 4.222
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 4.231
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 1.233 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.948 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 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.258
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 4.197
77 1.231 3.005 0.005 4.241
78 1.242 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 4.236
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 4.185
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 4.213
91 1.231 3.009 0.005 4.245
92 1.241 2.980 0.006 4.227
93 1.230 3.008 0.005 4.243
94 1.237 2.969 0.005 4.211
95 1.230 2.990 0.005 4.225
96 1.245 2.980 0.010 4.236
97 1.244 2.950 0.011 4.205
98 1.246 2.959 0.011 4.215
99 1.244 2.952 0.010 4.206
100 1.241 2.956 0.010 4.207
101 1.249 2.946 0.014 4.209
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 0.147 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 0.157
115 0.152 0.006 0.000 0.158
116 0.147 0.005 0.000 0.152
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.08 239.22 16.07 363.37
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): 1080.031
User time (sec): 870.568
System time (sec): 209.462
Elapsed time (sec): 1080.440
Maximum memory used (kb): 945000.
Average memory used (kb): N/A
Minor page faults: 334889
Major page faults: 0
Voluntary context switches: 24791