./iterations/neb0_image05_iter47_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 11:36:32
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 0.302 0.088 0.609- 55 1.62 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 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.590 0.617- 39 1.61 94 1.63 99 1.64 51 1.64
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 1.62 57 1.62 55 1.63 59 1.63
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 0.812 0.124 0.617- 66 1.64 47 1.65 76 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 1.57 74 1.60 70 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 0.815 0.657 0.652- 92 1.63 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- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.222 0.650- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.567 0.515 0.707- 95 1.65 92 1.67 100 1.70 94 1.76 101 2.03
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 0.302 0.186 0.552- 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 0.357 0.436 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 1.66
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.689 0.564- 14 1.62 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 0.375 0.945 0.591- 3 1.62 14 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 0.185 0.863 0.520- 12 1.63 14 1.63
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 0.922 0.538 0.679- 29 1.67 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 0.784 0.201 0.556- 17 1.64 21 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 0.429 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 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 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 0.718 0.586- 28 1.65 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 0.883 0.979 0.594- 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 1.68
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 0.666 0.584 0.656- 24 1.63 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.595 0.676- 10 1.63 31 1.76
95 0.549 0.350 0.694- 30 1.61 31 1.65
96 0.541 0.271 0.582- 110 0.98 30 1.66
97 0.831 0.781 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.648 0.631- 114 0.97 10 1.64
100 0.668 0.509 0.765- 115 0.97 31 1.70
101 0.445 0.586 0.771- 116 0.96 117 1.03 31 2.03
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 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.765 0.531 0.761- 100 0.97
116 0.496 0.633 0.800- 101 0.96
117 0.411 0.651 0.739- 101 1.03
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
0.302317680 0.087839340 0.608924000
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343399520 0.346870950 0.536056970
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332571640 0.589912330 0.617340600
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344191440 0.838790720 0.539250950
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811907580 0.123583760 0.617231790
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835946680 0.353663030 0.535979140
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815144970 0.657192210 0.651832720
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838749480 0.856490170 0.544873720
0.964420350 0.387211710 0.650713560
0.538949830 0.222266830 0.650183690
0.566563560 0.515295860 0.706696770
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301586910 0.186419690 0.552270670
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356814740 0.435536260 0.594569660
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195966790 0.406774340 0.513553900
0.264636230 0.071637870 0.356300840
0.150647560 0.071731530 0.637014640
0.011309780 0.146078830 0.336132900
0.895989810 0.231280520 0.658620310
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382005550 0.689067690 0.564455120
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374923450 0.944630110 0.591434610
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185031130 0.862564780 0.519536360
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922125970 0.537754240 0.679437760
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783567860 0.200975420 0.556180480
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920917370 0.429066510 0.585870430
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703763630 0.436449560 0.514361870
0.756106810 0.098888730 0.359836870
0.666212530 0.105962090 0.652446560
0.505562790 0.187344010 0.337930610
0.392415060 0.148226670 0.662459930
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834814700 0.718431960 0.585864870
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.883328180 0.979242430 0.594406650
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690828650 0.906950770 0.519172650
0.773522520 0.623413830 0.359786520
0.665563360 0.583940400 0.655714890
0.517488120 0.682834440 0.334225970
0.422026320 0.594853320 0.676189810
0.549057720 0.350073370 0.693504740
0.540699140 0.270625600 0.582417470
0.831244770 0.780831580 0.699557880
0.120678760 0.366420040 0.672997240
0.178014180 0.647993900 0.630700430
0.668414370 0.508523940 0.765457380
0.445124520 0.586273370 0.770831830
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
0.614276830 0.226501770 0.560265460
0.080727060 0.014746970 0.618946790
0.769222950 0.858205560 0.694917970
0.148362850 0.269875480 0.674336990
0.120842200 0.612843970 0.661333860
0.764704640 0.530741250 0.760908330
0.495660650 0.633282440 0.800356920
0.410676420 0.650982980 0.739364450
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
0.30231768 0.08783934 0.60892400
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34339952 0.34687095 0.53605697
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33257164 0.58991233 0.61734060
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34419144 0.83879072 0.53925095
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81190758 0.12358376 0.61723179
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83594668 0.35366303 0.53597914
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81514497 0.65719221 0.65183272
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83874948 0.85649017 0.54487372
0.96442035 0.38721171 0.65071356
0.53894983 0.22226683 0.65018369
0.56656356 0.51529586 0.70669677
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30158691 0.18641969 0.55227067
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35681474 0.43553626 0.59456966
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19596679 0.40677434 0.51355390
0.26463623 0.07163787 0.35630084
0.15064756 0.07173153 0.63701464
0.01130978 0.14607883 0.33613290
0.89598981 0.23128052 0.65862031
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38200555 0.68906769 0.56445512
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37492345 0.94463011 0.59143461
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18503113 0.86256478 0.51953636
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92212597 0.53775424 0.67943776
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78356786 0.20097542 0.55618048
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92091737 0.42906651 0.58587043
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70376363 0.43644956 0.51436187
0.75610681 0.09888873 0.35983687
0.66621253 0.10596209 0.65244656
0.50556279 0.18734401 0.33793061
0.39241506 0.14822667 0.66245993
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83481470 0.71843196 0.58586487
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88332818 0.97924243 0.59440665
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69082865 0.90695077 0.51917265
0.77352252 0.62341383 0.35978652
0.66556336 0.58394040 0.65571489
0.51748812 0.68283444 0.33422597
0.42202632 0.59485332 0.67618981
0.54905772 0.35007337 0.69350474
0.54069914 0.27062560 0.58241747
0.83124477 0.78083158 0.69955788
0.12067876 0.36642004 0.67299724
0.17801418 0.64799390 0.63070043
0.66841437 0.50852394 0.76545738
0.44512452 0.58627337 0.77083183
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
0.61427683 0.22650177 0.56026546
0.08072706 0.01474697 0.61894679
0.76922295 0.85820556 0.69491797
0.14836285 0.26987548 0.67433699
0.12084220 0.61284397 0.66133386
0.76470464 0.53074125 0.76090833
0.49566065 0.63328244 0.80035692
0.41067642 0.65098298 0.73936445
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94588022 0.85593464 14.26567662
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34619481 3.38002154 12.55857115
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.24068448 5.74829452 14.46285803
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35391153 8.17344519 12.63339870
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91148727 1.20423970 14.46030886
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14573195 3.44620574 12.55674778
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94303343 6.40389120 15.27092838
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17304333 8.34591429 12.76512715
9.39762050 3.77311481 15.24470906
5.25169961 2.16583912 15.23229543
5.52077663 5.02120775 16.55626578
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93875936 1.81653311 12.93842053
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47691701 4.24400469 13.92938773
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90956311 3.96373934 12.03137643
2.57870011 0.69806233 8.34730206
1.46795803 0.69897498 14.92377514
0.11020612 1.42343886 7.87481402
8.73081143 2.25367140 15.42994586
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72238432 6.71449607 13.22387393
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65337407 9.20477807 13.85594078
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80300254 8.40510724 12.17153159
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98549053 5.24004940 15.91765042
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63533597 1.95836880 13.03001831
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97371355 4.18096137 13.72558496
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85769802 4.25290418 12.05030529
7.36774671 0.96360343 8.43014304
6.49178808 1.03252851 15.28530922
4.92636561 1.82553998 7.91693019
3.82381792 1.44436811 15.51989925
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13470158 7.00063092 13.72545470
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60743245 9.54205160 13.92556879
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73165543 8.83761853 12.16301071
7.53745096 6.07474385 8.42896346
6.48546236 5.69010212 15.36187861
5.04256984 6.65375729 7.83013907
4.11235951 5.79644110 15.84155849
5.35019412 3.41122694 16.24720713
5.26874544 2.63706245 13.64469011
8.09991504 7.60867278 16.38901815
1.17593245 3.57051412 15.76676398
1.73462713 6.31425992 14.77584785
6.51324351 4.95522000 17.93289055
4.33743576 5.71283532 18.05880145
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
5.98571000 2.20710573 13.12571991
0.78663031 0.14369919 14.50048733
7.49555458 8.36262960 16.28031583
1.44569509 2.62975304 15.79815121
1.17752507 5.97174775 15.49351805
7.45152672 5.17171258 17.82631686
4.82987599 6.17090675 18.75050581
4.00176245 6.34338647 17.32159374
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1363 (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) : 0.4228524E+04 (-0.2387650E+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 = 46140.11063723
-Hartree energ DENC = -76246.61313190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38120547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01236104
eigenvalues EBANDS = -1938.42683312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.52415512 eV
energy without entropy = 4228.51179408 energy(sigma->0) = 4228.52003477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4656576E+04 (-0.4561134E+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 = 46140.11063723
-Hartree energ DENC = -76246.61313190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38120547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01941720
eigenvalues EBANDS = -6595.00965537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.05161098 eV
energy without entropy = -428.07102817 energy(sigma->0) = -428.05808337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141238E+03 (-0.5118437E+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 = 46140.11063723
-Hartree energ DENC = -76246.61313190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38120547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01479014
eigenvalues EBANDS = -7109.12884916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.17543182 eV
energy without entropy = -942.19022196 energy(sigma->0) = -942.18036186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1233040E+02 (-0.1228315E+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 = 46140.11063723
-Hartree energ DENC = -76246.61313190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38120547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01448426
eigenvalues EBANDS = -7121.45894149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.50583003 eV
energy without entropy = -954.52031429 energy(sigma->0) = -954.51065811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4058591E+00 (-0.4053037E+00)
number of electron 560.0000048 magnetization
augmentation part 51.8939279 magnetization
Broyden mixing:
rms(total) = 0.81133E+01 rms(broyden)= 0.81077E+01
rms(prec ) = 0.84254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -76246.61313190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38120547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01439022
eigenvalues EBANDS = -7121.86470652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91168910 eV
energy without entropy = -954.92607932 energy(sigma->0) = -954.91648584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080414E+03 (-0.4698451E+02)
number of electron 560.0000039 magnetization
augmentation part 42.2594517 magnetization
Broyden mixing:
rms(total) = 0.37481E+01 rms(broyden)= 0.37458E+01
rms(prec ) = 0.37813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -77561.92946520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.14261981
PAW double counting = 45840.96746979 -45444.30510638
entropy T*S EENTRO = 0.01246214
eigenvalues EBANDS = -5758.58603055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87024217 eV
energy without entropy = -846.88270431 energy(sigma->0) = -846.87439622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4977394E+00 (-0.1458682E+01)
number of electron 560.0000038 magnetization
augmentation part 41.5695191 magnetization
Broyden mixing:
rms(total) = 0.14562E+01 rms(broyden)= 0.14560E+01
rms(prec ) = 0.14851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -77781.47503806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.28034277
PAW double counting = 65384.51337417 -64987.52881507
entropy T*S EENTRO = 0.01293265
eigenvalues EBANDS = -5550.00310746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37250278 eV
energy without entropy = -846.38543543 energy(sigma->0) = -846.37681366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3798117E+00 (-0.9845197E-01)
number of electron 560.0000039 magnetization
augmentation part 41.7861615 magnetization
Broyden mixing:
rms(total) = 0.59597E+00 rms(broyden)= 0.59595E+00
rms(prec ) = 0.61465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0847 1.0847 2.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -77889.27445349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19786219
PAW double counting = 75281.72327013 -74884.77799328
entropy T*S EENTRO = 0.02280647
eigenvalues EBANDS = -5445.71199129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99269107 eV
energy without entropy = -846.01549753 energy(sigma->0) = -846.00029322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9866047E-01 (-0.4394886E-01)
number of electron 560.0000040 magnetization
augmentation part 41.7099943 magnetization
Broyden mixing:
rms(total) = 0.93313E-01 rms(broyden)= 0.93196E-01
rms(prec ) = 0.10904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5112 1.3153 1.0276 1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78030.09529015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14342813
PAW double counting = 83150.96734945 -82754.58251071
entropy T*S EENTRO = 0.05564098
eigenvalues EBANDS = -5310.21045652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89403060 eV
energy without entropy = -845.94967158 energy(sigma->0) = -845.91257759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.8745447E-02 (-0.9377178E-02)
number of electron 560.0000037 magnetization
augmentation part 41.6705479 magnetization
Broyden mixing:
rms(total) = 0.98410E-01 rms(broyden)= 0.98035E-01
rms(prec ) = 0.11145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
2.5174 1.5183 1.0325 1.0325 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78058.70298091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63225971
PAW double counting = 82727.85917056 -82331.43775223
entropy T*S EENTRO = 0.07261786
eigenvalues EBANDS = -5282.13640836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88528515 eV
energy without entropy = -845.95790301 energy(sigma->0) = -845.90949111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1027168E-01 (-0.2778462E-02)
number of electron 560.0000039 magnetization
augmentation part 41.6763267 magnetization
Broyden mixing:
rms(total) = 0.80593E-01 rms(broyden)= 0.79832E-01
rms(prec ) = 0.97977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.5342 1.7070 1.0357 1.0357 0.4351 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78066.68830666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74046411
PAW double counting = 82569.56862069 -82173.09998376
entropy T*S EENTRO = 0.08144242
eigenvalues EBANDS = -5274.30505849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87501347 eV
energy without entropy = -845.95645589 energy(sigma->0) = -845.90216094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.1359902E-01 (-0.1142341E-02)
number of electron 560.0000038 magnetization
augmentation part 41.6760746 magnetization
Broyden mixing:
rms(total) = 0.68652E-01 rms(broyden)= 0.68023E-01
rms(prec ) = 0.87045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.5358 1.7513 1.0337 1.0337 0.4744 0.4744 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78075.74180498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82020400
PAW double counting = 82469.63103471 -82073.12810052
entropy T*S EENTRO = 0.10903274
eigenvalues EBANDS = -5265.37958862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86141445 eV
energy without entropy = -845.97044719 energy(sigma->0) = -845.89775870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.5586540E-02 (-0.3650038E-03)
number of electron 560.0000038 magnetization
augmentation part 41.6769821 magnetization
Broyden mixing:
rms(total) = 0.61083E-01 rms(broyden)= 0.61060E-01
rms(prec ) = 0.78771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
2.5389 1.7824 1.0385 1.0385 0.6381 0.6381 0.3396 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78077.33375138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83050964
PAW double counting = 82447.07147032 -82050.56018715
entropy T*S EENTRO = 0.11469066
eigenvalues EBANDS = -5263.80636822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85582791 eV
energy without entropy = -845.97051857 energy(sigma->0) = -845.89405813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.9631248E-02 (-0.1219581E-02)
number of electron 560.0000038 magnetization
augmentation part 41.6785768 magnetization
Broyden mixing:
rms(total) = 0.45650E-01 rms(broyden)= 0.45541E-01
rms(prec ) = 0.56318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
2.5695 1.8345 1.0203 1.0203 0.6866 0.6866 0.5988 0.5321 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78082.37975939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86667352
PAW double counting = 82414.84982951 -82018.32213256
entropy T*S EENTRO = 0.12018264
eigenvalues EBANDS = -5258.80879859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84619666 eV
energy without entropy = -845.96637930 energy(sigma->0) = -845.88625754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5376539E-02 (-0.7368292E-03)
number of electron 560.0000038 magnetization
augmentation part 41.6823820 magnetization
Broyden mixing:
rms(total) = 0.37801E-01 rms(broyden)= 0.37646E-01
rms(prec ) = 0.47237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
2.5639 2.0461 1.0462 1.0462 0.9622 0.9622 0.6894 0.6894 0.3841 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78094.87802650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94387333
PAW double counting = 82334.30159377 -81937.73192452
entropy T*S EENTRO = 0.12398548
eigenvalues EBANDS = -5246.42812991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84082012 eV
energy without entropy = -845.96480561 energy(sigma->0) = -845.88214862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1739917E-02 (-0.1643807E-02)
number of electron 560.0000039 magnetization
augmentation part 41.6842291 magnetization
Broyden mixing:
rms(total) = 0.30349E-01 rms(broyden)= 0.30261E-01
rms(prec ) = 0.37950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.5898 2.3057 0.7608 0.7608 1.0765 1.0765 0.9724 0.6440 0.6440 0.4032
0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78106.92481139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00335299
PAW double counting = 82226.89536350 -81830.29497326
entropy T*S EENTRO = 0.12746483
eigenvalues EBANDS = -5234.47328509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83908021 eV
energy without entropy = -845.96654503 energy(sigma->0) = -845.88156848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.5796617E-04 (-0.6565479E-03)
number of electron 560.0000038 magnetization
augmentation part 41.6831102 magnetization
Broyden mixing:
rms(total) = 0.25714E-01 rms(broyden)= 0.25549E-01
rms(prec ) = 0.34653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
2.6494 2.4895 1.0658 1.0658 1.0027 1.0027 0.6935 0.6935 0.6074 0.6074
0.3927 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78115.01584999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04554055
PAW double counting = 82173.50914495 -81776.89319320
entropy T*S EENTRO = 0.12959365
eigenvalues EBANDS = -5226.44218234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83913817 eV
energy without entropy = -845.96873182 energy(sigma->0) = -845.88233605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.7313279E-03 (-0.4994940E-03)
number of electron 560.0000038 magnetization
augmentation part 41.6833368 magnetization
Broyden mixing:
rms(total) = 0.15533E-01 rms(broyden)= 0.15382E-01
rms(prec ) = 0.21032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
2.7405 2.5620 1.3799 1.3799 1.0736 1.0736 0.6689 0.6689 0.7186 0.5544
0.5544 0.3957 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78121.42565149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07724653
PAW double counting = 82163.65021478 -81767.02572331
entropy T*S EENTRO = 0.13241367
eigenvalues EBANDS = -5220.07471524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83840684 eV
energy without entropy = -845.97082052 energy(sigma->0) = -845.88254473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2145964E-02 (-0.3310694E-03)
number of electron 560.0000038 magnetization
augmentation part 41.6810049 magnetization
Broyden mixing:
rms(total) = 0.16652E-01 rms(broyden)= 0.16532E-01
rms(prec ) = 0.23492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
3.2769 2.5942 2.1192 1.0365 1.0365 0.9970 0.9970 0.6920 0.6920 0.7154
0.5372 0.5372 0.4014 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78130.84204465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11636402
PAW double counting = 82164.63967418 -81768.00965587
entropy T*S EENTRO = 0.13359699
eigenvalues EBANDS = -5210.70629570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84055281 eV
energy without entropy = -845.97414980 energy(sigma->0) = -845.88508514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.3721455E-02 (-0.3691994E-03)
number of electron 560.0000039 magnetization
augmentation part 41.6824883 magnetization
Broyden mixing:
rms(total) = 0.14292E-01 rms(broyden)= 0.14069E-01
rms(prec ) = 0.18422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
3.4455 2.6343 2.2286 0.6889 0.6889 1.0173 1.0173 1.0405 1.0405 0.9148
0.5638 0.5638 0.2077 0.4011 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78141.76636809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13743211
PAW double counting = 82200.55336989 -81803.91754567
entropy T*S EENTRO = 0.13725608
eigenvalues EBANDS = -5199.81622681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84427426 eV
energy without entropy = -845.98153034 energy(sigma->0) = -845.89002629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1155981E-02 (-0.2078526E-03)
number of electron 560.0000038 magnetization
augmentation part 41.6818227 magnetization
Broyden mixing:
rms(total) = 0.92791E-02 rms(broyden)= 0.92630E-02
rms(prec ) = 0.11586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
3.5417 2.6482 2.3508 1.0556 1.0556 0.6885 0.6885 1.0304 1.0304 0.9495
0.5736 0.5736 0.2077 0.4514 0.4514 0.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78143.98078164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14077564
PAW double counting = 82203.30901883 -81806.67552757
entropy T*S EENTRO = 0.13725296
eigenvalues EBANDS = -5197.60397668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84543024 eV
energy without entropy = -845.98268320 energy(sigma->0) = -845.89118123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1135311E-02 (-0.3470242E-04)
number of electron 560.0000038 magnetization
augmentation part 41.6821153 magnetization
Broyden mixing:
rms(total) = 0.65765E-02 rms(broyden)= 0.65705E-02
rms(prec ) = 0.86011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
4.1028 2.6747 2.3616 0.6882 0.6882 1.0835 1.0835 0.9919 0.9919 0.9188
0.8297 0.8297 0.2077 0.6095 0.4022 0.5252 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78145.81235639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14057216
PAW double counting = 82216.58042684 -81819.94755390
entropy T*S EENTRO = 0.13737685
eigenvalues EBANDS = -5195.77283933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84656555 eV
energy without entropy = -845.98394241 energy(sigma->0) = -845.89235784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.1503885E-02 (-0.1621035E-04)
number of electron 560.0000038 magnetization
augmentation part 41.6817126 magnetization
Broyden mixing:
rms(total) = 0.46342E-02 rms(broyden)= 0.46236E-02
rms(prec ) = 0.64830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
5.0660 2.7084 2.4147 1.4760 0.6887 0.6887 1.1217 1.1217 0.9843 0.9843
0.9190 0.9190 0.6279 0.6279 0.2077 0.5014 0.5014 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78148.51295146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14593359
PAW double counting = 82226.17773990 -81829.54547085
entropy T*S EENTRO = 0.13772308
eigenvalues EBANDS = -5193.07885192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84806944 eV
energy without entropy = -845.98579252 energy(sigma->0) = -845.89397713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1390382E-02 (-0.1126833E-04)
number of electron 560.0000038 magnetization
augmentation part 41.6815771 magnetization
Broyden mixing:
rms(total) = 0.29964E-02 rms(broyden)= 0.29843E-02
rms(prec ) = 0.40099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
5.5603 2.5792 2.4726 1.9247 1.1486 1.1486 0.6884 0.6884 1.0860 1.0860
1.0038 0.7635 0.7635 0.5915 0.5915 0.2077 0.4824 0.4824 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78150.82305060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14840685
PAW double counting = 82234.66074139 -81838.03001127
entropy T*S EENTRO = 0.13783856
eigenvalues EBANDS = -5190.77119297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84945982 eV
energy without entropy = -845.98729838 energy(sigma->0) = -845.89540601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5482211E-03 (-0.1554900E-04)
number of electron 560.0000038 magnetization
augmentation part 41.6814546 magnetization
Broyden mixing:
rms(total) = 0.42349E-02 rms(broyden)= 0.41807E-02
rms(prec ) = 0.53641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
5.9976 2.6899 2.3137 2.1428 1.4362 1.0706 1.0706 1.1260 1.1260 0.6885
0.6885 0.9229 0.6781 0.6781 0.2077 0.6078 0.6078 0.4023 0.4962 0.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78151.83538868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15097253
PAW double counting = 82234.22433599 -81837.59415201
entropy T*S EENTRO = 0.13772351
eigenvalues EBANDS = -5189.76130760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85000804 eV
energy without entropy = -845.98773155 energy(sigma->0) = -845.89591588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.4015961E-03 (-0.1306897E-04)
number of electron 560.0000038 magnetization
augmentation part 41.6813792 magnetization
Broyden mixing:
rms(total) = 0.14764E-02 rms(broyden)= 0.14291E-02
rms(prec ) = 0.18029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
6.7249 2.8120 2.4331 2.4331 1.3571 1.3571 1.0963 1.0963 0.6885 0.6885
1.0434 1.0434 0.7911 0.7064 0.7064 0.2077 0.5955 0.5955 0.4023 0.5104
0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.54257195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15240301
PAW double counting = 82233.45343474 -81836.82480427
entropy T*S EENTRO = 0.13801108
eigenvalues EBANDS = -5189.05469047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85040964 eV
energy without entropy = -845.98842072 energy(sigma->0) = -845.89641333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.2246049E-03 (-0.3492063E-05)
number of electron 560.0000038 magnetization
augmentation part 41.6813615 magnetization
Broyden mixing:
rms(total) = 0.12088E-02 rms(broyden)= 0.12061E-02
rms(prec ) = 0.14649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
6.8207 2.7489 2.4217 2.4217 1.4486 1.4486 0.6885 0.6885 1.0194 1.0194
1.0778 1.0778 0.9568 0.7042 0.7042 0.2077 0.6109 0.6109 0.4023 0.5318
0.5318 0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.81555351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15125275
PAW double counting = 82232.05016856 -81835.42186691
entropy T*S EENTRO = 0.13798444
eigenvalues EBANDS = -5188.78042779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85063424 eV
energy without entropy = -845.98861869 energy(sigma->0) = -845.89662906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4536982E-04 (-0.6424283E-06)
number of electron 560.0000038 magnetization
augmentation part 41.6813673 magnetization
Broyden mixing:
rms(total) = 0.70213E-03 rms(broyden)= 0.69271E-03
rms(prec ) = 0.81900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
7.1540 2.9462 2.4737 2.1554 2.1554 1.3601 1.3601 1.0455 1.0455 0.6885
0.6885 1.1201 1.0392 0.8527 0.8527 0.6832 0.6832 0.2077 0.5925 0.5925
0.4023 0.5013 0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.88020033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15127667
PAW double counting = 82231.47414592 -81834.84570227
entropy T*S EENTRO = 0.13792411
eigenvalues EBANDS = -5188.71593194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85067961 eV
energy without entropy = -845.98860373 energy(sigma->0) = -845.89665432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.6944175E-04 (-0.1069104E-05)
number of electron 560.0000038 magnetization
augmentation part 41.6813954 magnetization
Broyden mixing:
rms(total) = 0.39058E-03 rms(broyden)= 0.38874E-03
rms(prec ) = 0.44860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
7.5307 3.3431 2.5427 2.3355 2.3355 1.3825 1.3825 0.6885 0.6885 1.0238
1.0238 1.0331 1.0331 0.9374 0.8396 0.8396 0.6817 0.6817 0.2077 0.5899
0.5899 0.4023 0.5008 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.90280297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15093253
PAW double counting = 82232.10975179 -81835.48125858
entropy T*S EENTRO = 0.13784633
eigenvalues EBANDS = -5188.69302638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85074906 eV
energy without entropy = -845.98859538 energy(sigma->0) = -845.89669783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2167308E-04 (-0.4216113E-06)
number of electron 560.0000038 magnetization
augmentation part 41.6813732 magnetization
Broyden mixing:
rms(total) = 0.42898E-03 rms(broyden)= 0.42858E-03
rms(prec ) = 0.49121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
7.7619 3.6687 2.5800 2.5800 2.5407 1.3435 1.3435 1.0774 1.0774 0.6885
0.6885 1.0547 1.0547 0.9612 0.9612 0.8053 0.8053 0.6849 0.6849 0.2077
0.5878 0.5878 0.4023 0.5006 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.93187771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15106349
PAW double counting = 82232.81692650 -81836.18852253
entropy T*S EENTRO = 0.13781936
eigenvalues EBANDS = -5188.66398806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85077073 eV
energy without entropy = -845.98859009 energy(sigma->0) = -845.89671052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1270616E-04 (-0.1355047E-06)
number of electron 560.0000038 magnetization
augmentation part 41.6813610 magnetization
Broyden mixing:
rms(total) = 0.15896E-03 rms(broyden)= 0.15768E-03
rms(prec ) = 0.18478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
7.8870 3.9955 2.5817 2.4560 2.4560 1.6142 1.6142 0.6885 0.6885 1.0441
1.0441 1.2082 1.0645 1.0645 0.9979 0.9104 0.8049 0.8049 0.6818 0.6818
0.2077 0.5887 0.5887 0.4023 0.5008 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.94138870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15128648
PAW double counting = 82232.42804535 -81835.79961516
entropy T*S EENTRO = 0.13780760
eigenvalues EBANDS = -5188.65472722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85078343 eV
energy without entropy = -845.98859104 energy(sigma->0) = -845.89671930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6408540E-05 (-0.1270188E-06)
number of electron 560.0000038 magnetization
augmentation part 41.6813610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.11063723
-Hartree energ DENC = -78152.94813952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15143392
PAW double counting = 82232.12355831 -81835.49510848
entropy T*S EENTRO = 0.13779790
eigenvalues EBANDS = -5188.64814020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85078984 eV
energy without entropy = -845.98858775 energy(sigma->0) = -845.89672248
--------------------------------------------------------------------------------------------------------
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 -90.0724 2 -90.0788 3 -90.0711 4 -89.8476 5 -89.8945
6 -90.0487 7 -90.2160 8 -89.9676 9 -90.0163 10 -89.8078
11 -89.8485 12 -90.2332 13 -90.0463 14 -90.1134 15 -90.2179
16 -90.0329 17 -91.0133 18 -89.8514 19 -90.2030 20 -90.0073
21 -90.2999 22 -89.9955 23 -89.9319 24 -90.4978 25 -89.8529
26 -90.3553 27 -90.0176 28 -91.0768 29 -90.6385 30 -90.4515
31 -90.6329 32 -75.3977 33 -76.1020 34 -75.9428 35 -75.9379
36 -76.3971 37 -75.8988 38 -75.9304 39 -75.6640 40 -75.9189
41 -76.1196 42 -75.9400 43 -75.6340 44 -75.9459 45 -76.2427
46 -75.9155 47 -76.5968 48 -75.3766 49 -75.8308 50 -75.8911
51 -75.9104 52 -76.3867 53 -75.9878 54 -75.9554 55 -76.0761
56 -75.9241 57 -76.1144 58 -75.9356 59 -76.1502 60 -75.8750
61 -75.8197 62 -76.4001 63 -75.3864 64 -76.2834 65 -75.8950
66 -76.7646 67 -76.4290 68 -76.2062 69 -75.8766 70 -76.4610
71 -75.9316 72 -76.1952 73 -75.9270 74 -76.3661 75 -76.0015
76 -76.5428 77 -76.0485 78 -76.1854 79 -75.3810 80 -75.8817
81 -75.8619 82 -76.3648 83 -76.4345 84 -75.9956 85 -75.9200
86 -76.7773 87 -75.9384 88 -76.3601 89 -75.9368 90 -76.2944
91 -75.9039 92 -75.8239 93 -75.9321 94 -75.7987 95 -76.1835
96 -76.3325 97 -76.1811 98 -76.2271 99 -75.7440 100 -75.6414
101 -77.4028 102 -38.8808 103 -40.6297 104 -38.8923 105 -40.6146
106 -38.8634 107 -40.6550 108 -38.8788 109 -40.6638 110 -40.2687
111 -40.2561 112 -40.4811 113 -40.1167 114 -39.9198 115 -39.9277
116 -41.1387 117 -40.1491
E-fermi : -2.2291 XC(G=0): -6.1281 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3009 2.00000
2 -22.2376 2.00000
3 -21.6731 2.00000
4 -21.6392 2.00000
5 -21.4986 2.00000
6 -21.4677 2.00000
7 -21.3898 2.00000
8 -21.3403 2.00000
9 -21.2771 2.00000
10 -21.2481 2.00000
11 -21.2382 2.00000
12 -21.2020 2.00000
13 -21.1957 2.00000
14 -21.1566 2.00000
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32 -20.2363 2.00000
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35 -20.1926 2.00000
36 -20.1126 2.00000
37 -20.1029 2.00000
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52 -19.6757 2.00000
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99 -8.6639 2.00000
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150 -5.5049 2.00000
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155 -5.2949 2.00000
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160 -5.2257 2.00000
161 -5.1882 2.00000
162 -5.1846 2.00000
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164 -5.1224 2.00000
165 -5.0838 2.00000
166 -5.0623 2.00000
167 -5.0386 2.00000
168 -5.0055 2.00000
169 -4.9212 2.00000
170 -4.9046 2.00000
171 -4.8836 2.00000
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174 -4.8313 2.00000
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176 -4.7804 2.00000
177 -4.7755 2.00000
178 -4.7214 2.00000
179 -4.7040 2.00000
180 -4.6722 2.00000
181 -4.6603 2.00000
182 -4.6367 2.00000
183 -4.6190 2.00000
184 -4.6024 2.00000
185 -4.6003 2.00000
186 -4.5380 2.00000
187 -4.5375 2.00000
188 -4.5019 2.00000
189 -4.4960 2.00000
190 -4.4814 2.00000
191 -4.4696 2.00000
192 -4.4537 2.00000
193 -4.4301 2.00000
194 -4.3912 2.00000
195 -4.3751 2.00000
196 -4.3487 2.00000
197 -4.3438 2.00000
198 -4.3227 2.00000
199 -4.2646 2.00000
200 -4.2523 2.00000
201 -4.2401 2.00000
202 -4.2182 2.00000
203 -4.1843 2.00000
204 -4.1523 2.00000
205 -4.1232 2.00000
206 -4.1086 2.00000
207 -4.0936 2.00000
208 -4.0752 2.00000
209 -4.0573 2.00000
210 -4.0458 2.00000
211 -4.0208 2.00000
212 -3.9888 2.00000
213 -3.9728 2.00000
214 -3.9247 2.00000
215 -3.8869 2.00000
216 -3.8604 2.00000
217 -3.8488 2.00000
218 -3.8209 2.00000
219 -3.8088 2.00000
220 -3.7783 2.00000
221 -3.7508 2.00000
222 -3.7348 2.00000
223 -3.7265 2.00000
224 -3.6926 2.00000
225 -3.6666 2.00000
226 -3.6195 2.00000
227 -3.6041 2.00000
228 -3.5973 2.00000
229 -3.5773 2.00000
230 -3.5646 2.00000
231 -3.5577 2.00000
232 -3.5323 2.00000
233 -3.5310 2.00000
234 -3.5115 2.00000
235 -3.4873 2.00000
236 -3.4565 2.00000
237 -3.4280 2.00000
238 -3.3676 2.00000
239 -3.3606 2.00000
240 -3.3456 2.00000
241 -3.3203 2.00000
242 -3.3089 2.00000
243 -3.2917 2.00000
244 -3.2621 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 57646.04766 57457.34984-68963.47544 -17.21653 356.39813 -111.74684
Hartree 67706.30203 67252.19640-56805.61374 30.11718 379.30384 -51.04715
E(xc) -2611.03126 -2609.47668 -2610.80426 0.76704 -0.18122 -0.42556
Local ************************117865.27534 8.93345 -750.33574 129.68521
n-local -802.78508 -796.65288 -782.38466 -10.60726 -3.44091 0.52259
augment 336.20876 331.35127 329.95107 -0.11796 1.34217 1.99166
Kinetic 10545.63805 10466.48012 10441.60385 -3.08874 19.87092 31.11480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9172971 -25.3003092 -41.8506438 8.7871711 2.9571819 0.0947127
in kB -11.4643001 -18.2223361 -30.1425762 6.3288865 2.1298855 0.0682161
external PRESSURE = -19.9430708 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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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.110E+03 -.885E+02 0.798E+02 -.142E-13 0.000E+00 0.409E-11 0.110E+03 0.885E+02 -.798E+02 0.865E-03 -.106E-02 0.859E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.019351 0.080803 -0.009168
3.61639 1.20186 7.19583 -0.076320 -0.051501 -0.009647
2.94588 0.85593 14.26568 0.059204 0.060897 -0.082030
0.95336 3.86737 3.50655 -0.037096 0.005135 0.087453
0.88511 3.71588 10.83686 -0.163396 0.414360 -0.758663
3.39957 3.60760 5.35624 0.010958 0.012375 0.041684
3.34619 3.38002 12.55857 -0.076618 -0.193662 0.109989
1.23036 6.14443 8.94875 -0.080646 -0.162383 0.112391
3.67381 6.07690 7.18436 -0.016662 0.006062 0.108982
3.24068 5.74829 14.46286 -0.181874 0.203103 -0.053524
1.08088 8.72505 3.43409 -0.000204 -0.006393 0.088802
0.83505 8.52989 10.86021 0.424495 -0.198119 -0.056613
3.47900 8.48857 5.35309 -0.000610 -0.052069 0.071588
3.35391 8.17345 12.63340 -0.031893 -0.038419 -0.018009
6.06295 1.68164 9.06016 0.067999 -0.082960 -0.266458
8.44711 0.95776 7.22042 0.092959 -0.008480 -0.058101
7.91149 1.20424 14.46031 -0.149338 -0.006248 0.076926
5.78885 3.58967 3.47989 0.011738 0.013462 0.060871
5.82152 4.13223 10.79981 -0.214407 0.881449 -0.318533
8.22723 3.38064 5.37634 0.034647 0.023537 0.083729
8.14573 3.44621 12.55675 -0.008069 -0.024804 -0.018208
6.13485 6.60862 9.02305 -0.027223 -0.080141 0.057527
8.50944 5.88563 7.14719 0.051689 0.033606 0.074546
7.94303 6.40389 15.27093 -0.091726 -0.008507 0.110647
5.86005 8.46696 3.45793 0.008037 0.021909 0.084410
5.72428 9.00627 10.85230 0.342933 -0.672422 0.482312
8.32562 8.27961 5.30484 0.009278 -0.020595 0.096742
8.17304 8.34591 12.76513 -0.006735 -0.056176 0.073490
9.39762 3.77311 15.24471 0.001924 0.085262 0.075405
5.25170 2.16584 15.23230 0.069295 0.001943 0.034890
5.52078 5.02121 16.55627 -0.064029 0.076740 -0.087984
0.67119 0.16173 2.42132 -0.004899 -0.013915 -0.036325
0.76780 0.29346 10.27278 -0.109053 -0.027555 0.004980
2.91128 2.35946 6.28834 0.001588 0.029383 -0.006662
2.93876 1.81653 12.93842 -0.011187 0.078954 -0.140563
1.47831 2.63152 2.52086 0.014526 0.003512 -0.044979
1.49556 2.70844 9.72226 -0.030909 -0.135654 -0.038333
4.04844 4.78404 6.27610 0.016407 -0.104218 -0.055779
3.47692 4.24400 13.92939 -0.043795 0.128162 0.088123
4.50654 3.02370 4.31286 0.054961 -0.025246 -0.039272
4.34341 3.66693 11.26079 -0.407043 -0.656071 1.064513
2.14386 4.25717 4.55451 -0.069515 0.019147 -0.045189
1.90956 3.96374 12.03138 0.004393 -0.029404 0.051649
2.57870 0.69806 8.34730 0.036724 -0.002664 -0.019095
1.46796 0.69897 14.92378 -0.145357 -0.000458 0.086018
0.11021 1.42344 7.87481 -0.028846 0.020252 -0.015220
8.73081 2.25367 15.42995 0.068072 0.045776 0.030365
0.46855 5.08377 2.57039 0.014810 -0.002829 -0.020975
0.66453 5.14960 10.10374 -0.273530 0.132869 -0.382220
2.97805 7.24526 6.28421 -0.019201 0.082589 -0.061196
3.72238 6.71450 13.22387 -0.012621 -0.129496 -0.002380
1.58928 7.44464 2.49881 0.010641 -0.014292 -0.038732
1.37728 7.59736 9.65529 -0.051339 0.121439 0.043217
4.08337 9.68223 6.28579 0.019151 -0.052825 -0.027611
3.65337 9.20478 13.85594 0.033621 -0.109266 -0.050036
4.61780 7.90053 4.34818 0.050884 0.007849 -0.034506
4.25961 8.49336 11.33067 0.245520 0.063723 -0.178229
2.24916 9.12422 4.50229 -0.063141 0.024875 -0.045069
1.80300 8.40511 12.17153 0.021100 -0.016413 0.040252
2.67365 5.63953 8.39714 0.050951 0.019851 -0.059274
0.25361 6.27231 7.66067 -0.003136 0.047932 -0.062886
8.98549 5.24005 15.91765 -0.054095 0.104303 -0.023709
5.41072 9.63904 2.44869 0.023559 -0.015882 -0.030789
5.58200 0.79556 10.34351 0.071499 -0.052564 0.273281
7.93904 1.91280 6.00913 -0.028990 0.053069 -0.013229
7.63534 1.95837 13.03002 0.004887 0.093190 -0.021340
6.31234 2.32119 2.53686 -0.010864 -0.007255 -0.034578
6.39338 3.17739 9.61049 0.062272 -0.042962 0.223157
8.53974 4.34863 6.64330 -0.022433 -0.110624 -0.086253
8.97371 4.18096 13.72558 -0.008660 0.009232 -0.036403
9.47558 3.22251 4.35528 0.090229 -0.020460 -0.075559
9.19630 3.19497 11.41241 1.128289 -0.326200 -1.754293
6.95325 3.96298 4.55802 -0.069121 0.016932 -0.048022
6.85770 4.25290 12.05031 0.005560 0.021908 0.039975
7.36775 0.96360 8.43014 -0.116561 0.031597 0.093313
6.49179 1.03253 15.28531 -0.090829 0.051453 -0.047943
4.92637 1.82554 7.91693 0.059670 0.020121 0.078313
3.82382 1.44437 15.51990 0.001957 0.050612 -0.056270
5.37401 4.77851 2.47698 0.012465 0.009859 -0.046349
5.70209 5.65574 10.26315 -0.212135 0.022438 -0.297258
8.02405 6.79255 5.89061 -0.026547 0.077529 -0.061938
8.13470 7.00063 13.72545 0.017789 0.023152 0.124118
6.35244 7.18407 2.51896 0.015602 0.002264 -0.035661
6.29235 8.10836 9.62738 -0.017673 0.134391 -0.030701
8.64195 9.21814 6.59683 -0.000755 -0.058445 -0.044865
8.60743 9.54205 13.92557 -0.001545 -0.063267 -0.016991
9.57290 8.14634 4.28435 0.098146 -0.007736 -0.072580
9.10077 8.08767 11.38626 -0.796633 0.396104 1.824887
7.05564 8.87635 4.48975 -0.086447 0.047573 -0.072243
6.73166 8.83762 12.16301 0.013343 0.017603 0.046897
7.53745 6.07474 8.42896 -0.035748 -0.007550 0.004125
6.48546 5.69010 15.36188 0.243821 0.002135 0.014792
5.04257 6.65376 7.83014 -0.013667 0.021761 -0.060018
4.11236 5.79644 15.84156 0.388488 -0.008539 -0.014551
5.35019 3.41123 16.24721 0.120650 -0.062551 0.054003
5.26875 2.63706 13.64469 -0.018231 -0.114764 0.087426
8.09992 7.60867 16.38902 0.022874 -0.118145 -0.142230
1.17593 3.57051 15.76676 0.050680 0.021369 0.008989
1.73463 6.31426 14.77585 0.132974 0.080436 -0.170661
6.51324 4.95522 17.93289 0.290775 0.222258 -0.312238
4.33744 5.71284 18.05880 -0.938791 0.316704 -0.764287
0.97890 1.10553 2.51757 -0.001140 -0.006961 0.006284
1.91994 2.91559 1.70414 0.005548 -0.010746 0.021849
0.90863 5.97807 2.57133 -0.003879 -0.014238 0.011822
2.02044 7.69333 1.66475 -0.000821 -0.010137 0.039511
5.74587 0.83143 2.53578 0.000627 -0.017803 -0.011569
6.68857 2.58671 1.68167 -0.000172 -0.004501 0.026158
5.74850 5.70069 2.54215 0.004763 -0.012756 0.008278
6.74205 7.43679 1.66582 0.007521 -0.014488 0.034570
5.98571 2.20711 13.12572 -0.007426 -0.001746 -0.021448
0.78663 0.14370 14.50049 -0.082893 -0.045117 -0.025961
7.49555 8.36263 16.28032 0.058408 0.039645 0.005677
1.44570 2.62975 15.79815 0.019148 -0.014089 -0.009344
1.17753 5.97175 15.49352 0.119979 -0.119729 0.158796
7.45153 5.17171 17.82632 0.234194 -0.064157 -0.184025
4.82988 6.17091 18.75051 0.436486 0.108379 0.338767
4.00176 6.34339 17.32159 -0.404880 -0.406376 0.898292
-----------------------------------------------------------------------------------
total drift: 0.087258 0.061803 0.054404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8507898428 eV
energy without entropy= -845.9885877457 energy(sigma->0) = -845.89672248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.993 0.510 2.135
4 0.627 0.982 0.504 2.113
5 0.625 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.977 0.502 2.103
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.974 0.508 2.102
14 0.623 0.987 0.518 2.128
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.457 2.008
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.600 0.891 0.431 1.922
29 0.624 0.961 0.478 2.063
30 0.624 0.969 0.489 2.082
31 0.591 0.872 0.428 1.890
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.236 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.236 3.009 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.982 0.005 4.221
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.206
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.235 2.989 0.006 4.230
52 1.238 2.972 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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 3.001 0.005 4.239
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 3.002 0.005 4.240
62 1.241 2.947 0.006 4.193
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 4.240
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 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.965 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 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 2.957 0.006 4.201
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.972 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.238 2.970 0.005 4.212
95 1.229 2.997 0.005 4.230
96 1.246 2.978 0.010 4.235
97 1.245 2.948 0.011 4.204
98 1.245 2.958 0.011 4.215
99 1.240 2.966 0.010 4.216
100 1.249 2.940 0.011 4.200
101 1.254 2.950 0.014 4.218
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 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.155 0.006 0.000 0.161
116 0.156 0.006 0.000 0.162
117 0.134 0.005 0.000 0.140
--------------------------------------------------
tot 108.09 239.23 16.07 363.39
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1068.299
User time (sec): 842.464
System time (sec): 225.835
Elapsed time (sec): 1068.610
Maximum memory used (kb): 945584.
Average memory used (kb): N/A
Minor page faults: 338560
Major page faults: 0
Voluntary context switches: 26167