./iterations/neb0_image05_iter68_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:18:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.333 0.591 0.617- 39 1.62 94 1.63 51 1.65 99 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.61 55 1.62 57 1.62 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.58 70 1.61 74 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 92 1.61 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 82 1.64 90 1.64 88 1.69 86 1.72
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.518 0.706- 95 1.66 92 1.67 100 1.68 94 1.73 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.436 0.595- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.563- 14 1.61 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.591- 14 1.62 3 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.519- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.680- 29 1.66 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.557- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.720 0.587- 28 1.64 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.583 0.655- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.673- 10 1.63 31 1.73
95 0.551 0.350 0.695- 30 1.61 31 1.66
96 0.539 0.270 0.583- 110 0.98 30 1.66
97 0.834 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.178 0.651 0.631- 114 0.97 10 1.65
100 0.675 0.520 0.762- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.97 117 1.00 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.613 0.227 0.560- 96 0.98
111 0.079 0.015 0.619- 45 0.97
112 0.772 0.860 0.695- 97 0.97
113 0.149 0.271 0.674- 98 0.98
114 0.128 0.610 0.663- 99 0.97
115 0.773 0.529 0.756- 100 0.97
116 0.502 0.627 0.798- 101 0.97
117 0.385 0.649 0.747- 101 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301215960 0.087625540 0.608264260
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342725130 0.345572530 0.536349030
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.333226000 0.591394280 0.616686860
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344288410 0.838549600 0.539216740
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810503850 0.124823200 0.617871590
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836265710 0.354177390 0.536253190
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815831220 0.657929020 0.652503440
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838542620 0.855957990 0.545472250
0.964525420 0.388319070 0.651018700
0.537911520 0.224545460 0.650958270
0.567913810 0.517609770 0.706264820
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300353980 0.184644010 0.551242000
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353671050 0.435635130 0.594710910
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195368300 0.406271780 0.513607080
0.264636230 0.071637870 0.356300840
0.149554100 0.070857680 0.636910660
0.011309780 0.146078830 0.336132900
0.896614700 0.232043150 0.658778900
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381676180 0.687960730 0.562733470
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374410470 0.943219570 0.591285630
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184544450 0.861763980 0.519483310
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922986650 0.538816830 0.679796190
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782955770 0.202369520 0.556583860
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921172480 0.429677680 0.585932260
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703661120 0.437469740 0.514352410
0.756106810 0.098888730 0.359836870
0.664882430 0.107477130 0.652751090
0.505562790 0.187344010 0.337930610
0.390633680 0.150406800 0.661646160
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834863520 0.719559960 0.586543210
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880918810 0.979587590 0.594945960
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690630960 0.906933170 0.519264550
0.773522520 0.623413830 0.359786520
0.669285130 0.582860560 0.655482010
0.517488120 0.682834440 0.334225970
0.429889660 0.596880750 0.673495740
0.551356310 0.350223840 0.695020180
0.539158240 0.269826080 0.582661930
0.833651620 0.782255890 0.699436360
0.121003710 0.367736290 0.673222350
0.178422540 0.650553240 0.630897160
0.674919580 0.519764660 0.762416540
0.438992670 0.582478880 0.771179830
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
0.612938070 0.226607570 0.560480090
0.079099020 0.014684880 0.618963630
0.772245960 0.860124070 0.695100510
0.148504510 0.271027970 0.673970120
0.127728160 0.610360360 0.662526900
0.773194920 0.528588280 0.756030030
0.501639630 0.627244220 0.797753830
0.385004820 0.648757620 0.747366190
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
0.30121596 0.08762554 0.60826426
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34272513 0.34557253 0.53634903
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33322600 0.59139428 0.61668686
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34428841 0.83854960 0.53921674
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81050385 0.12482320 0.61787159
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83626571 0.35417739 0.53625319
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81583122 0.65792902 0.65250344
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83854262 0.85595799 0.54547225
0.96452542 0.38831907 0.65101870
0.53791152 0.22454546 0.65095827
0.56791381 0.51760977 0.70626482
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30035398 0.18464401 0.55124200
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35367105 0.43563513 0.59471091
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19536830 0.40627178 0.51360708
0.26463623 0.07163787 0.35630084
0.14955410 0.07085768 0.63691066
0.01130978 0.14607883 0.33613290
0.89661470 0.23204315 0.65877890
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38167618 0.68796073 0.56273347
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37441047 0.94321957 0.59128563
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18454445 0.86176398 0.51948331
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92298665 0.53881683 0.67979619
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78295577 0.20236952 0.55658386
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92117248 0.42967768 0.58593226
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70366112 0.43746974 0.51435241
0.75610681 0.09888873 0.35983687
0.66488243 0.10747713 0.65275109
0.50556279 0.18734401 0.33793061
0.39063368 0.15040680 0.66164616
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83486352 0.71955996 0.58654321
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88091881 0.97958759 0.59494596
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69063096 0.90693317 0.51926455
0.77352252 0.62341383 0.35978652
0.66928513 0.58286056 0.65548201
0.51748812 0.68283444 0.33422597
0.42988966 0.59688075 0.67349574
0.55135631 0.35022384 0.69502018
0.53915824 0.26982608 0.58266193
0.83365162 0.78225589 0.69943636
0.12100371 0.36773629 0.67322235
0.17842254 0.65055324 0.63089716
0.67491958 0.51976466 0.76241654
0.43899267 0.58247888 0.77117983
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
0.61293807 0.22660757 0.56048009
0.07909902 0.01468488 0.61896363
0.77224596 0.86012407 0.69510051
0.14850451 0.27102797 0.67397012
0.12772816 0.61036036 0.66252690
0.77319492 0.52858828 0.75603003
0.50163963 0.62724422 0.79775383
0.38500482 0.64875762 0.74736619
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93514470 0.85385130 14.25022044
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33962334 3.36736932 12.56541344
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.24706078 5.76273511 14.44754242
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35485644 8.17109564 12.63259724
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89780888 1.21631720 14.47529789
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14884068 3.45121782 12.56316813
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94972047 6.41107091 15.28664179
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17102762 8.34072856 12.77914932
9.39864434 3.78390528 15.25185778
5.24158198 2.18804282 15.25044204
5.53393390 5.04375523 16.54614620
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92674529 1.79923032 12.91432118
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44628389 4.24496811 13.93269689
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90373123 3.95884223 12.03262232
2.57870011 0.69806233 8.34730206
1.45730301 0.69045991 14.92133913
0.11020612 1.42343886 7.87481402
8.73690055 2.26110271 15.43366126
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71917483 6.70370950 13.18353966
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64837543 9.19103332 13.85245053
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79826018 8.39730399 12.17028875
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99387727 5.25040361 15.92604760
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62937157 1.97195336 13.03946857
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97619942 4.18691681 13.72703349
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85669912 4.26284514 12.05008367
7.36774671 0.96360343 8.43014304
6.47882716 1.04729155 15.29244366
4.92636561 1.82553998 7.91693019
3.80645958 1.46561199 15.50083451
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13517730 7.01162251 13.74134663
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58395478 9.54541494 13.93820357
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72972908 8.83744703 12.16516371
7.53745096 6.07474385 8.42896346
6.52172848 5.67957981 15.35642278
5.04256984 6.65375729 7.83013907
4.18898241 5.81619703 15.77844268
5.37259232 3.41269317 16.28271037
5.25373042 2.62927167 13.65041724
8.12336815 7.62255171 16.38617122
1.17909887 3.58334009 15.77203778
1.73860632 6.33919895 14.78045678
6.57663236 5.06475317 17.86165073
4.27768505 5.67586060 18.06695428
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
5.97266469 2.20813668 13.13074819
0.77076616 0.14309417 14.50088186
7.52501175 8.38132418 16.28459232
1.44707547 2.64098327 15.78955630
1.24462406 5.94754666 15.52146820
7.53425872 5.15073335 17.71202961
4.88813708 6.11206840 18.68952145
3.75161017 6.32170185 17.50905594
--------------------------------------------------------------------------------------------------------
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 1364 (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) : 0.4227287E+04 (-0.2387648E+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 = 46177.11592213
-Hartree energ DENC = -76284.54482827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24375931
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00938523
eigenvalues EBANDS = -1938.59721005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.28694476 eV
energy without entropy = 4227.27755953 energy(sigma->0) = 4227.28381635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4655610E+04 (-0.4559416E+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 = 46177.11592213
-Hartree energ DENC = -76284.54482827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24375931
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01707686
eigenvalues EBANDS = -6594.21514980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.32330336 eV
energy without entropy = -428.34038022 energy(sigma->0) = -428.32899565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141964E+03 (-0.5119377E+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 = 46177.11592213
-Hartree energ DENC = -76284.54482827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24375931
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07729040
eigenvalues EBANDS = -7108.47173126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.51967128 eV
energy without entropy = -942.59696168 energy(sigma->0) = -942.54543475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232537E+02 (-0.1227844E+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 = 46177.11592213
-Hartree energ DENC = -76284.54482827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24375931
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08360598
eigenvalues EBANDS = -7120.80341365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.84503808 eV
energy without entropy = -954.92864406 energy(sigma->0) = -954.87290674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4054770E+00 (-0.4049434E+00)
number of electron 560.0000133 magnetization
augmentation part 51.8960904 magnetization
Broyden mixing:
rms(total) = 0.81150E+01 rms(broyden)= 0.81094E+01
rms(prec ) = 0.84273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -76284.54482827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24375931
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08220504
eigenvalues EBANDS = -7121.20748966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25051504 eV
energy without entropy = -955.33272008 energy(sigma->0) = -955.27791672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081400E+03 (-0.4699577E+02)
number of electron 560.0000118 magnetization
augmentation part 42.2651879 magnetization
Broyden mixing:
rms(total) = 0.37457E+01 rms(broyden)= 0.37433E+01
rms(prec ) = 0.37793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -77607.97000625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00845461
PAW double counting = 45843.08542240 -45446.42959035
entropy T*S EENTRO = 0.12782024
eigenvalues EBANDS = -5749.76566918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11047540 eV
energy without entropy = -847.23829564 energy(sigma->0) = -847.15308215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4855480E+00 (-0.1486218E+01)
number of electron 560.0000112 magnetization
augmentation part 41.5701651 magnetization
Broyden mixing:
rms(total) = 0.14639E+01 rms(broyden)= 0.14636E+01
rms(prec ) = 0.14947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -77830.93383619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17272923
PAW double counting = 65363.10181380 -64966.13450294
entropy T*S EENTRO = 0.11363348
eigenvalues EBANDS = -5537.77785796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62492745 eV
energy without entropy = -846.73856093 energy(sigma->0) = -846.66280527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3701552E+00 (-0.1819736E+00)
number of electron 560.0000113 magnetization
augmentation part 41.7891442 magnetization
Broyden mixing:
rms(total) = 0.61857E+00 rms(broyden)= 0.61851E+00
rms(prec ) = 0.63741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
1.0583 1.0583 2.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -77946.47615501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02407871
PAW double counting = 75230.35487842 -74833.41980687
entropy T*S EENTRO = 0.01950035
eigenvalues EBANDS = -5425.59036100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25477227 eV
energy without entropy = -846.27427262 energy(sigma->0) = -846.26127239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9486591E-01 (-0.6994724E-01)
number of electron 560.0000113 magnetization
augmentation part 41.7340304 magnetization
Broyden mixing:
rms(total) = 0.12004E+00 rms(broyden)= 0.11999E+00
rms(prec ) = 0.13482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.4715 1.2444 0.9616 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78072.95167333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34384730
PAW double counting = 82629.49988591 -82233.10176173
entropy T*S EENTRO = 0.02416383
eigenvalues EBANDS = -5303.80746145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15990636 eV
energy without entropy = -846.18407019 energy(sigma->0) = -846.16796097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2082771E-01 (-0.1677963E-01)
number of electron 560.0000112 magnetization
augmentation part 41.6787788 magnetization
Broyden mixing:
rms(total) = 0.78338E-01 rms(broyden)= 0.78263E-01
rms(prec ) = 0.89552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
2.5436 1.3645 1.0333 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78111.46993116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44615288
PAW double counting = 82836.95563420 -82440.58162747
entropy T*S EENTRO = 0.04539029
eigenvalues EBANDS = -5266.36779051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13907865 eV
energy without entropy = -846.18446894 energy(sigma->0) = -846.15420874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9793242E-02 (-0.2996121E-02)
number of electron 560.0000112 magnetization
augmentation part 41.6958048 magnetization
Broyden mixing:
rms(total) = 0.47138E-01 rms(broyden)= 0.47105E-01
rms(prec ) = 0.58227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
2.5349 1.6911 1.0621 0.9454 1.0360 1.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78128.25034356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61635966
PAW double counting = 82697.13672891 -82300.66404498
entropy T*S EENTRO = 0.04713216
eigenvalues EBANDS = -5249.84821072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12928540 eV
energy without entropy = -846.17641756 energy(sigma->0) = -846.14499612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.6041671E-02 (-0.1046277E-02)
number of electron 560.0000112 magnetization
augmentation part 41.6829262 magnetization
Broyden mixing:
rms(total) = 0.33932E-01 rms(broyden)= 0.33846E-01
rms(prec ) = 0.45661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
2.5072 2.3773 0.9958 0.9958 1.0112 1.0112 0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78144.53990499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80766922
PAW double counting = 82435.14601120 -82038.64492933
entropy T*S EENTRO = 0.05081142
eigenvalues EBANDS = -5233.77599438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12324373 eV
energy without entropy = -846.17405516 energy(sigma->0) = -846.14018087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.4885663E-02 (-0.2542064E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6847852 magnetization
Broyden mixing:
rms(total) = 0.30471E-01 rms(broyden)= 0.30172E-01
rms(prec ) = 0.39914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.9077 2.5014 1.1236 1.1236 0.9033 0.9922 0.9922 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78160.01591740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89385181
PAW double counting = 82214.36504805 -81817.80398662
entropy T*S EENTRO = 0.05930954
eigenvalues EBANDS = -5218.44975658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11835807 eV
energy without entropy = -846.17766761 energy(sigma->0) = -846.13812792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.4584683E-02 (-0.3181147E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6891287 magnetization
Broyden mixing:
rms(total) = 0.27046E-01 rms(broyden)= 0.26957E-01
rms(prec ) = 0.39184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.9084 2.5020 1.1235 1.1235 0.9030 0.9920 0.9920 0.3322 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78170.95229061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93334243
PAW double counting = 82128.01148916 -81731.40926958
entropy T*S EENTRO = 0.07699689
eigenvalues EBANDS = -5207.60713480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11377339 eV
energy without entropy = -846.19077028 energy(sigma->0) = -846.13943902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.8274914E-03 (-0.3722467E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6902425 magnetization
Broyden mixing:
rms(total) = 0.24551E-01 rms(broyden)= 0.24549E-01
rms(prec ) = 0.35779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.8872 2.5099 1.0036 1.0036 1.1101 1.1101 0.8832 0.2969 0.2477 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78170.60770629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93070992
PAW double counting = 82131.95935507 -81735.35704309
entropy T*S EENTRO = 0.07351880
eigenvalues EBANDS = -5207.94652842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11460088 eV
energy without entropy = -846.18811968 energy(sigma->0) = -846.13910715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2291656E-03 (-0.7965816E-05)
number of electron 560.0000111 magnetization
augmentation part 41.6897384 magnetization
Broyden mixing:
rms(total) = 0.24689E-01 rms(broyden)= 0.24688E-01
rms(prec ) = 0.36467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.8461 2.5065 1.0156 1.0156 1.1037 1.1037 0.8743 0.5366 0.3694 0.3494
0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78170.78544258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93471907
PAW double counting = 82136.97778247 -81740.37731746
entropy T*S EENTRO = 0.07499893
eigenvalues EBANDS = -5207.77220528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11437171 eV
energy without entropy = -846.18937064 energy(sigma->0) = -846.13937136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.1085636E-03 (-0.2876877E-05)
number of electron 560.0000111 magnetization
augmentation part 41.6893479 magnetization
Broyden mixing:
rms(total) = 0.24763E-01 rms(broyden)= 0.24763E-01
rms(prec ) = 0.36641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.8422 2.5055 1.1038 1.1038 1.0147 1.0147 0.8727 0.5652 0.3652 0.3428
0.3428 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78170.91350014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93742718
PAW double counting = 82138.16314197 -81741.56211028
entropy T*S EENTRO = 0.07537196
eigenvalues EBANDS = -5207.64768696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11426315 eV
energy without entropy = -846.18963511 energy(sigma->0) = -846.13938714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4799414E-04 (-0.1831504E-04)
number of electron 560.0000111 magnetization
augmentation part 41.6890131 magnetization
Broyden mixing:
rms(total) = 0.24875E-01 rms(broyden)= 0.24874E-01
rms(prec ) = 0.36752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.9805 2.4990 1.3355 1.3355 1.0335 1.0335 1.1137 1.1137 0.9100 0.7383
0.7383 0.4031 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78170.90071302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93963160
PAW double counting = 82150.97779856 -81754.37545526
entropy T*S EENTRO = 0.07547802
eigenvalues EBANDS = -5207.66404817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11421516 eV
energy without entropy = -846.18969317 energy(sigma->0) = -846.13937449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.6176974E-02 (-0.2271353E-02)
number of electron 560.0000110 magnetization
augmentation part 41.6828122 magnetization
Broyden mixing:
rms(total) = 0.68242E-01 rms(broyden)= 0.68219E-01
rms(prec ) = 0.73698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.9376 2.5019 1.5826 1.5826 1.2117 1.2117 1.1475 1.1475 0.9180 0.8375
0.8375 0.6973 0.4065 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78178.95733432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02244958
PAW double counting = 82242.40231276 -81845.77258870
entropy T*S EENTRO = 0.06854252
eigenvalues EBANDS = -5199.71686709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12039213 eV
energy without entropy = -846.18893465 energy(sigma->0) = -846.14323963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8298549E-02 (-0.7206873E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6801491 magnetization
Broyden mixing:
rms(total) = 0.87354E-01 rms(broyden)= 0.87333E-01
rms(prec ) = 0.90720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
3.1089 2.5339 1.5453 1.5453 0.4068 1.3636 1.3636 1.1322 1.1322 0.8986
0.8986 0.8924 0.6737 0.6737 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78187.53008885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05810724
PAW double counting = 82336.96889805 -81940.33440486
entropy T*S EENTRO = 0.05663825
eigenvalues EBANDS = -5191.18093362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12869068 eV
energy without entropy = -846.18532892 energy(sigma->0) = -846.14757009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.3372385E-04 (-0.2229134E-03)
number of electron 560.0000111 magnetization
augmentation part 41.6789249 magnetization
Broyden mixing:
rms(total) = 0.75560E-01 rms(broyden)= 0.75557E-01
rms(prec ) = 0.78315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
3.2348 2.5621 1.6841 1.6841 1.5423 1.5423 0.4069 0.9871 0.9871 1.0819
1.0819 0.8594 0.8594 0.7647 0.7647 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78195.18079022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08029454
PAW double counting = 82309.35093265 -81912.72555077
entropy T*S EENTRO = 0.05339366
eigenvalues EBANDS = -5183.54002993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12865696 eV
energy without entropy = -846.18205061 energy(sigma->0) = -846.14645484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3137421E-02 (-0.1420609E-02)
number of electron 560.0000111 magnetization
augmentation part 41.6846556 magnetization
Broyden mixing:
rms(total) = 0.31701E-01 rms(broyden)= 0.31681E-01
rms(prec ) = 0.33514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
3.7160 2.5975 1.6867 1.6867 1.7118 1.7118 0.4069 1.1408 1.1408 1.0822
1.0822 0.8968 0.8968 0.7642 0.7339 0.7339 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78199.46505288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04556269
PAW double counting = 82219.44062091 -81822.82859513
entropy T*S EENTRO = 0.05020757
eigenvalues EBANDS = -5179.20135582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12551953 eV
energy without entropy = -846.17572711 energy(sigma->0) = -846.14225539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3132591E-02 (-0.1941423E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6847616 magnetization
Broyden mixing:
rms(total) = 0.31288E-01 rms(broyden)= 0.31280E-01
rms(prec ) = 0.32514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
4.0513 1.7054 1.7054 2.6214 2.0544 0.4069 1.3538 1.3538 1.0885 1.0885
1.0204 0.9550 0.9550 0.8795 0.8795 0.6428 0.6428 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78204.25710340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05353625
PAW double counting = 82236.87850746 -81840.26979600
entropy T*S EENTRO = 0.04707164
eigenvalues EBANDS = -5174.41396119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12865213 eV
energy without entropy = -846.17572376 energy(sigma->0) = -846.14434267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9006934E-03 (-0.3773122E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6871245 magnetization
Broyden mixing:
rms(total) = 0.21912E-01 rms(broyden)= 0.21904E-01
rms(prec ) = 0.22912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
4.5728 1.6997 1.6997 2.6795 2.0664 1.8477 1.8477 0.4069 1.0531 1.0531
1.0552 1.0552 0.9245 0.9245 0.9380 0.6989 0.6869 0.6869 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78206.33058702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03734564
PAW double counting = 82230.79255041 -81834.18673550
entropy T*S EENTRO = 0.04449476
eigenvalues EBANDS = -5172.31971424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12955282 eV
energy without entropy = -846.17404758 energy(sigma->0) = -846.14438441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.1138934E-02 (-0.1256129E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6884408 magnetization
Broyden mixing:
rms(total) = 0.97082E-02 rms(broyden)= 0.96968E-02
rms(prec ) = 0.10775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
5.0866 1.6905 1.6905 2.6105 2.1864 2.1864 0.4069 1.2764 1.2764 1.1720
1.1720 1.0263 1.0263 0.9336 0.9336 0.8209 0.8209 0.6847 0.6847 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78208.46543843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02716198
PAW double counting = 82211.29416030 -81814.69510649
entropy T*S EENTRO = 0.04185270
eigenvalues EBANDS = -5170.16641494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13069175 eV
energy without entropy = -846.17254445 energy(sigma->0) = -846.14464265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.8182766E-03 (-0.3993711E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6883216 magnetization
Broyden mixing:
rms(total) = 0.10267E-01 rms(broyden)= 0.10265E-01
rms(prec ) = 0.11350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
4.8275 2.8090 2.8090 2.5608 1.6909 1.6909 1.4836 1.4836 0.4069 1.1465
1.1465 0.9915 0.9915 0.8572 0.8572 0.9443 0.9443 0.7226 0.6932 0.6932
0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.34139360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03132027
PAW double counting = 82220.36797992 -81823.76798456
entropy T*S EENTRO = 0.04055146
eigenvalues EBANDS = -5169.29507664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13151003 eV
energy without entropy = -846.17206149 energy(sigma->0) = -846.14502718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.1287800E-02 (-0.1435475E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6872846 magnetization
Broyden mixing:
rms(total) = 0.17239E-01 rms(broyden)= 0.17237E-01
rms(prec ) = 0.18378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
5.0130 2.8754 2.8754 1.6891 1.6891 2.5729 1.5868 1.5868 0.4069 0.9242
0.9242 1.1216 1.1216 1.0004 1.0004 0.9357 0.9357 0.3577 0.7211 0.7211
0.6833 0.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.82261265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03840867
PAW double counting = 82248.23219774 -81851.62950378
entropy T*S EENTRO = 0.03889571
eigenvalues EBANDS = -5168.82327664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13279783 eV
energy without entropy = -846.17169354 energy(sigma->0) = -846.14576307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.5901488E-03 (-0.1149140E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6870750 magnetization
Broyden mixing:
rms(total) = 0.17822E-01 rms(broyden)= 0.17821E-01
rms(prec ) = 0.19225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
5.1327 3.1411 3.1411 2.5866 1.6893 1.6893 1.6360 1.6360 0.4069 0.9671
0.9671 1.0685 1.0685 1.0025 1.0025 0.9319 0.9319 0.7675 0.7675 0.6860
0.6860 0.3577 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.65732491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04008932
PAW double counting = 82241.56256315 -81844.96196618
entropy T*S EENTRO = 0.03837450
eigenvalues EBANDS = -5167.98821698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13338798 eV
energy without entropy = -846.17176248 energy(sigma->0) = -846.14617948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.3405813E-03 (-0.1508079E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6871656 magnetization
Broyden mixing:
rms(total) = 0.16886E-01 rms(broyden)= 0.16886E-01
rms(prec ) = 0.18484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
5.1622 3.1069 3.1069 2.5895 1.6892 1.6892 1.6336 1.6336 0.4069 0.9653
0.9653 1.0673 1.0673 1.0128 1.0128 0.9243 0.9243 0.7706 0.7706 0.6882
0.6882 0.3577 0.4024 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78211.02898100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03974370
PAW double counting = 82235.88680140 -81839.28704572
entropy T*S EENTRO = 0.03806221
eigenvalues EBANDS = -5167.61540228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13372856 eV
energy without entropy = -846.17179077 energy(sigma->0) = -846.14641596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.2244091E-03 (-0.2195901E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6872881 magnetization
Broyden mixing:
rms(total) = 0.18389E-01 rms(broyden)= 0.18389E-01
rms(prec ) = 0.19857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
5.0425 3.1719 3.1719 2.5431 1.6914 1.6914 1.7550 1.7550 0.4069 0.7303
0.7303 0.9723 0.9723 1.0522 1.0522 1.0433 1.0433 0.8512 0.8512 0.7751
0.7751 0.6657 0.6657 0.3577 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.89157726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03930953
PAW double counting = 82234.77032854 -81838.17093843
entropy T*S EENTRO = 0.03826910
eigenvalues EBANDS = -5167.75198877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13350415 eV
energy without entropy = -846.17177326 energy(sigma->0) = -846.14626052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1426645E-03 (-0.8199347E-06)
number of electron 560.0000112 magnetization
augmentation part 41.6871386 magnetization
Broyden mixing:
rms(total) = 0.19328E-01 rms(broyden)= 0.19328E-01
rms(prec ) = 0.20795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
4.8857 3.2031 3.2031 2.5415 1.6978 1.6978 2.0313 2.0313 1.4249 1.4249
0.4069 0.9935 0.9935 1.0306 1.0306 1.0603 1.0603 0.8515 0.8515 0.7979
0.7979 0.6771 0.6771 0.3577 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.94117047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04095139
PAW double counting = 82236.69694174 -81840.09716357
entropy T*S EENTRO = 0.03816892
eigenvalues EBANDS = -5167.70446796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13364682 eV
energy without entropy = -846.17181574 energy(sigma->0) = -846.14636979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) :-0.1204012E-02 (-0.1005928E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6860997 magnetization
Broyden mixing:
rms(total) = 0.29385E-01 rms(broyden)= 0.29384E-01
rms(prec ) = 0.31053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
5.1265 3.2968 3.2968 2.5595 1.6299 1.6948 1.6948 1.6939 1.6939 0.4069
0.9868 0.9868 1.0469 1.0469 1.0137 1.0137 1.0740 1.0740 0.8715 0.8715
0.8131 0.8131 0.6887 0.6887 0.3577 0.4871 0.4871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78211.06689171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04784322
PAW double counting = 82253.45544129 -81856.85247525
entropy T*S EENTRO = 0.03762139
eigenvalues EBANDS = -5167.58948291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13485083 eV
energy without entropy = -846.17247222 energy(sigma->0) = -846.14739129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1562665E-02 (-0.5316739E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6865176 magnetization
Broyden mixing:
rms(total) = 0.22918E-01 rms(broyden)= 0.22918E-01
rms(prec ) = 0.24297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
5.4046 3.0250 3.1403 3.1403 2.5490 1.6952 1.6952 1.7071 1.7071 0.4069
0.9989 0.9989 1.0611 1.0611 1.0118 1.0118 1.0740 1.0740 0.8731 0.8731
0.8179 0.8179 0.6869 0.6869 0.3577 0.4802 0.4802 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.40629766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04517176
PAW double counting = 82251.80549547 -81855.20421501
entropy T*S EENTRO = 0.03866486
eigenvalues EBANDS = -5168.24520071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13328816 eV
energy without entropy = -846.17195302 energy(sigma->0) = -846.14617645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4263
total energy-change (2. order) : 0.8217212E-03 (-0.1354256E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6868196 magnetization
Broyden mixing:
rms(total) = 0.15677E-01 rms(broyden)= 0.15676E-01
rms(prec ) = 0.16748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
5.4932 3.7798 2.9347 2.9347 2.5887 1.6958 1.6958 1.8874 1.8874 0.4069
1.0948 1.0948 1.0557 1.0557 1.0796 1.0796 1.0023 1.0023 0.8821 0.8821
0.8550 0.7886 0.6843 0.6843 0.3577 0.5420 0.5420 0.4271 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.11448546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04215343
PAW double counting = 82244.15010524 -81847.55105605
entropy T*S EENTRO = 0.03977347
eigenvalues EBANDS = -5168.53205019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13246644 eV
energy without entropy = -846.17223991 energy(sigma->0) = -846.14572427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2492098E-04 (-0.3293144E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6865200 magnetization
Broyden mixing:
rms(total) = 0.17716E-01 rms(broyden)= 0.17716E-01
rms(prec ) = 0.18677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
6.7877 5.9160 3.0028 3.0028 2.4871 1.6959 1.6959 1.7822 1.7822 0.4069
1.0847 1.0847 1.1763 1.1763 0.9909 0.9909 1.0055 1.0055 0.9390 0.7914
0.7914 0.8184 0.8184 0.6948 0.6948 0.3577 0.5918 0.5918 0.4310 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.95926002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04430817
PAW double counting = 82251.44112789 -81854.84059107
entropy T*S EENTRO = 0.04032557
eigenvalues EBANDS = -5168.69144519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13244152 eV
energy without entropy = -846.17276709 energy(sigma->0) = -846.14588338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.1350426E-02 (-0.8806559E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6870917 magnetization
Broyden mixing:
rms(total) = 0.11459E-01 rms(broyden)= 0.11443E-01
rms(prec ) = 0.12915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
8.2804 6.1047 2.8585 2.8585 1.6960 1.6960 2.5394 2.1759 0.4069 1.1983
1.1983 1.5051 0.8920 0.8920 1.1667 1.1667 0.9431 0.9431 1.0196 1.0196
0.9293 0.8239 0.8239 0.7094 0.6976 0.6976 0.3577 0.5135 0.5135 0.3536
0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.05076395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04139203
PAW double counting = 82249.95497359 -81853.35612213
entropy T*S EENTRO = 0.04693333
eigenvalues EBANDS = -5169.60059708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13109109 eV
energy without entropy = -846.17802442 energy(sigma->0) = -846.14673554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3370499E-03 (-0.1590209E-03)
number of electron 560.0000112 magnetization
augmentation part 41.6867203 magnetization
Broyden mixing:
rms(total) = 0.12597E-01 rms(broyden)= 0.12588E-01
rms(prec ) = 0.14401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
8.3088 6.1094 2.8512 2.8512 2.5405 1.6960 1.6960 2.1783 0.4069 1.1995
1.1995 1.5110 0.8912 0.8912 1.1637 1.1637 0.9438 0.9438 1.0201 1.0201
0.9282 0.8239 0.8239 0.6978 0.6978 0.7088 0.3577 0.5137 0.5137 0.0147
0.3535 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78208.73793872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04278151
PAW double counting = 82253.58836041 -81856.98883306
entropy T*S EENTRO = 0.05071565
eigenvalues EBANDS = -5169.91893296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13075404 eV
energy without entropy = -846.18146970 energy(sigma->0) = -846.14765926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3513709E-03 (-0.4487195E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6866282 magnetization
Broyden mixing:
rms(total) = 0.10423E-01 rms(broyden)= 0.10422E-01
rms(prec ) = 0.11855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
7.7137 6.1706 2.8695 2.8695 2.6425 1.6959 1.6959 2.2659 1.1897 1.1897
0.4069 1.3061 1.1253 1.1253 1.0908 1.0908 0.8956 0.8956 0.9686 0.9686
0.4818 0.9192 0.8091 0.8091 0.7024 0.7024 0.6465 0.6465 0.3577 0.4866
0.4866 0.3620 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78208.87463471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04346526
PAW double counting = 82255.15591450 -81858.55603794
entropy T*S EENTRO = 0.04849670
eigenvalues EBANDS = -5169.78140236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13110542 eV
energy without entropy = -846.17960212 energy(sigma->0) = -846.14727098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1840458E-03 (-0.2312421E-05)
number of electron 560.0000112 magnetization
augmentation part 41.6866065 magnetization
Broyden mixing:
rms(total) = 0.99609E-02 rms(broyden)= 0.99594E-02
rms(prec ) = 0.11177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
6.4177 5.7240 2.8972 2.8972 2.6635 1.6954 1.6954 1.4588 2.1204 1.3426
1.3426 0.4069 1.3518 1.3518 1.2842 0.9355 0.9355 1.1177 1.1177 0.9703
0.9703 0.7618 0.7618 0.9010 0.8220 0.7880 0.7880 0.6957 0.6957 0.3577
0.4910 0.4910 0.3597 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.04752715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04328283
PAW double counting = 82253.62882141 -81857.02947425
entropy T*S EENTRO = 0.04700906
eigenvalues EBANDS = -5169.60649448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13128946 eV
energy without entropy = -846.17829852 energy(sigma->0) = -846.14695915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.8017531E-03 ( 0.1816978E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6872677 magnetization
Broyden mixing:
rms(total) = 0.67633E-02 rms(broyden)= 0.67378E-02
rms(prec ) = 0.76331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
7.1121 4.0414 2.2144 2.7903 2.7903 2.7130 1.6953 1.6953 2.4435 1.6445
1.6445 0.4069 1.1895 1.1895 1.1602 1.1602 0.9766 0.9766 1.0413 1.0413
0.7734 0.7734 0.9288 0.9288 0.7967 0.7967 0.7211 0.7211 0.6897 0.6897
0.3577 0.4979 0.4979 0.3595 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.15169990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03736900
PAW double counting = 82236.88373037 -81840.28893408
entropy T*S EENTRO = 0.04139561
eigenvalues EBANDS = -5168.48704533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13209121 eV
energy without entropy = -846.17348682 energy(sigma->0) = -846.14588975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3633721E-03 (-0.9672444E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6878377 magnetization
Broyden mixing:
rms(total) = 0.67822E-02 rms(broyden)= 0.67774E-02
rms(prec ) = 0.80045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
7.1789 3.3307 2.8217 2.8040 2.5445 2.5445 2.5032 1.6951 1.6951 1.7395
1.7395 0.4069 1.1791 1.1791 1.1209 1.1209 1.1397 1.1397 0.9574 0.9574
0.7933 0.7933 0.8997 0.8997 0.7560 0.7560 0.7415 0.7415 0.6889 0.6889
0.4957 0.4957 0.3577 0.3619 0.3619 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.57806297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03565782
PAW double counting = 82230.66452021 -81834.07162835
entropy T*S EENTRO = 0.04035253
eigenvalues EBANDS = -5168.05638695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13245459 eV
energy without entropy = -846.17280712 energy(sigma->0) = -846.14590543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.9854837E-04 (-0.3648313E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6878794 magnetization
Broyden mixing:
rms(total) = 0.85797E-02 rms(broyden)= 0.85789E-02
rms(prec ) = 0.97655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
7.1499 3.0672 3.0672 2.9515 2.5390 2.5390 2.5021 1.6950 1.6950 1.8226
1.8226 0.4069 1.1409 1.1409 1.1572 1.1572 1.1002 1.1002 0.9611 0.9611
0.7777 0.7777 0.9052 0.9052 0.8051 0.8051 0.7101 0.7101 0.6807 0.6807
0.3577 0.4977 0.4977 0.3864 0.3864 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.58227524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03550127
PAW double counting = 82231.02055080 -81834.42771746
entropy T*S EENTRO = 0.04016228
eigenvalues EBANDS = -5168.05186790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13255313 eV
energy without entropy = -846.17271541 energy(sigma->0) = -846.14594056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.2551426E-03 (-0.8216739E-06)
number of electron 560.0000112 magnetization
augmentation part 41.6878414 magnetization
Broyden mixing:
rms(total) = 0.92416E-02 rms(broyden)= 0.92413E-02
rms(prec ) = 0.10479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
7.2746 3.0161 3.0161 2.8745 2.8745 2.8385 2.4677 1.6944 1.6944 1.7817
1.7817 0.4069 1.0475 1.0475 0.9652 0.9652 1.1412 1.1412 1.1383 1.1383
0.9761 0.9761 0.9572 0.8255 0.8255 0.8148 0.6532 0.6532 0.7060 0.7060
0.6743 0.6743 0.3577 0.4989 0.4989 0.4727 0.3597 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.76752437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03496396
PAW double counting = 82231.10229460 -81834.50934060
entropy T*S EENTRO = 0.03950752
eigenvalues EBANDS = -5167.86580251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13280828 eV
energy without entropy = -846.17231580 energy(sigma->0) = -846.14597745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.3010426E-03 (-0.1228249E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6879472 magnetization
Broyden mixing:
rms(total) = 0.96552E-02 rms(broyden)= 0.96547E-02
rms(prec ) = 0.11106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
7.4350 3.9935 2.7970 2.7970 3.4498 2.5548 1.6919 1.6919 2.2832 1.4454
1.4454 1.5356 1.5356 0.4069 1.0220 1.0220 1.0623 1.0623 1.1563 1.1563
0.9802 0.9802 1.0060 0.8289 0.8289 0.6817 0.6817 0.8498 0.7096 0.7096
0.7055 0.7055 0.3577 0.4910 0.4910 0.4376 0.4376 0.3590 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.97702242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03447860
PAW double counting = 82231.38889455 -81834.79559111
entropy T*S EENTRO = 0.03891415
eigenvalues EBANDS = -5167.65587620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13310932 eV
energy without entropy = -846.17202347 energy(sigma->0) = -846.14608070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.9921877E-03 (-0.1121436E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6879321 magnetization
Broyden mixing:
rms(total) = 0.11056E-01 rms(broyden)= 0.11055E-01
rms(prec ) = 0.13087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
7.5244 3.8388 2.8917 2.8917 3.4660 2.5150 1.6938 1.6938 2.2281 1.6180
1.6180 1.2999 1.2999 0.4069 0.4584 1.0070 1.0070 1.0789 1.0789 1.1873
1.1873 0.9623 0.9623 1.0202 0.8394 0.8394 0.8751 0.6744 0.6744 0.7095
0.7095 0.7054 0.7054 0.3577 0.4921 0.4921 0.4699 0.4699 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78211.57858588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03462107
PAW double counting = 82230.43362854 -81833.84070837
entropy T*S EENTRO = 0.03784947
eigenvalues EBANDS = -5167.05399947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13410151 eV
energy without entropy = -846.17195098 energy(sigma->0) = -846.14671800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.6417476E-03 (-0.3038087E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6879011 magnetization
Broyden mixing:
rms(total) = 0.12212E-01 rms(broyden)= 0.12211E-01
rms(prec ) = 0.13791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
7.7257 3.9227 2.5707 2.5707 3.1634 2.5356 1.6947 1.6947 1.4913 2.2347
1.5996 1.5996 1.2875 1.2875 0.4069 1.0155 1.0155 1.2060 1.2060 1.0809
1.0809 1.0260 0.9373 0.9373 0.8635 0.8635 0.8452 0.6944 0.6944 0.7075
0.7075 0.7100 0.6925 0.3577 0.4992 0.4992 0.4502 0.4502 0.4542 0.3593
0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78211.16470094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03560502
PAW double counting = 82232.94467635 -81836.35084910
entropy T*S EENTRO = 0.03845302
eigenvalues EBANDS = -5167.46973724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13345976 eV
energy without entropy = -846.17191278 energy(sigma->0) = -846.14627743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.6510564E-03 (-0.1621642E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6879567 magnetization
Broyden mixing:
rms(total) = 0.10335E-01 rms(broyden)= 0.10334E-01
rms(prec ) = 0.11658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
7.8305 4.9506 3.9135 3.2074 2.6158 1.7181 1.7181 1.6951 1.6951 2.2714
1.3563 1.3563 1.5779 1.5779 0.4069 1.0441 1.0441 1.2135 1.2135 1.0553
1.0553 0.9272 0.9272 0.9692 0.8446 0.8446 0.8682 0.7398 0.7398 0.7171
0.7171 0.6985 0.6985 0.3577 0.5111 0.5111 0.4900 0.4900 0.4487 0.4487
0.3592 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.72713446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03596301
PAW double counting = 82234.83620146 -81838.24167612
entropy T*S EENTRO = 0.03947110
eigenvalues EBANDS = -5167.90872681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13280870 eV
energy without entropy = -846.17227981 energy(sigma->0) = -846.14596574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) : 0.4439399E-03 (-0.3067857E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6877949 magnetization
Broyden mixing:
rms(total) = 0.87825E-02 rms(broyden)= 0.87810E-02
rms(prec ) = 0.99188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
7.9123 6.6979 3.9405 2.8839 2.5243 2.5243 1.6719 1.6719 1.6954 1.6954
1.3633 1.3633 1.6215 1.6215 0.4069 1.0511 1.0511 1.2008 1.2008 1.0516
1.0516 0.9447 0.9447 0.9622 0.8314 0.8314 0.7446 0.7446 0.8370 0.7098
0.7098 0.7095 0.7095 0.5527 0.5527 0.3577 0.4961 0.4961 0.4536 0.4536
0.4543 0.3591 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78210.36845297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03746168
PAW double counting = 82237.66856780 -81841.07322592
entropy T*S EENTRO = 0.04070541
eigenvalues EBANDS = -5168.27051390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13236476 eV
energy without entropy = -846.17307018 energy(sigma->0) = -846.14593323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.4911025E-03 (-0.3128200E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6877053 magnetization
Broyden mixing:
rms(total) = 0.69892E-02 rms(broyden)= 0.69852E-02
rms(prec ) = 0.81530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
8.2382 7.9869 3.7881 2.6251 2.6251 2.5570 1.6490 1.6490 1.6957 1.6957
1.6708 1.6708 1.3375 1.3375 0.4069 1.0395 1.0395 1.1957 1.1957 1.0514
1.0514 0.9641 0.9641 0.9554 0.8514 0.8514 0.6310 0.6310 0.7198 0.7198
0.7735 0.7735 0.7080 0.7080 0.7017 0.3577 0.4949 0.4949 0.4885 0.4885
0.4762 0.4762 0.3592 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.95938232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03754859
PAW double counting = 82237.86047891 -81841.26513850
entropy T*S EENTRO = 0.04297909
eigenvalues EBANDS = -5168.68145256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13187366 eV
energy without entropy = -846.17485275 energy(sigma->0) = -846.14620002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.4541529E-03 (-0.4556142E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6876171 magnetization
Broyden mixing:
rms(total) = 0.66460E-02 rms(broyden)= 0.66364E-02
rms(prec ) = 0.81236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
11.5071 7.9152 3.9570 2.7327 2.7327 2.4999 2.4999 1.7540 1.7540 1.1697
1.1697 0.5017 0.9019 0.9019 1.2508 0.7315 0.7315 1.0200 1.0200 1.0334
1.0334 0.8017 0.8017 1.0270 0.8375 0.8375 0.8043 0.2274 0.5858 0.5858
0.3319 0.3319 0.4587 0.4587 0.6624 0.6624 0.4477 0.5042 0.5042 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.55112083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03735139
PAW double counting = 82238.13565929 -81841.54017575
entropy T*S EENTRO = 0.04631478
eigenvalues EBANDS = -5169.09254151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13141951 eV
energy without entropy = -846.17773429 energy(sigma->0) = -846.14685777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1830307E-03 (-0.7623138E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6875088 magnetization
Broyden mixing:
rms(total) = 0.61315E-02 rms(broyden)= 0.61247E-02
rms(prec ) = 0.80349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
15.9255 7.9636 3.7854 2.9536 2.9536 2.4526 2.4526 1.8022 1.8022 1.1598
1.1598 0.9360 0.9360 0.1967 0.7529 0.7529 0.9160 0.9160 1.0039 1.0039
1.0289 1.0289 1.1524 1.1091 0.8117 0.8117 0.8067 0.3231 0.3231 0.3127
0.3127 0.4406 0.4406 0.6911 0.6911 0.5859 0.5859 0.4551 0.5044 0.5044
0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.37531213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03700169
PAW double counting = 82237.45411359 -81840.85873851
entropy T*S EENTRO = 0.04834229
eigenvalues EBANDS = -5169.26973655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13123648 eV
energy without entropy = -846.17957877 energy(sigma->0) = -846.14735058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4277510E-03 (-0.1288448E-05)
number of electron 560.0000112 magnetization
augmentation part 41.6875754 magnetization
Broyden mixing:
rms(total) = 0.81755E-02 rms(broyden)= 0.81655E-02
rms(prec ) = 0.10808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
15.7029 7.9524 3.8425 2.9998 2.9998 2.4397 2.4397 1.7809 1.7809 1.1607
1.1607 0.8380 0.8380 0.9431 0.9431 0.1730 0.1730 0.8368 0.8368 1.1466
1.1466 1.0043 1.0043 1.0394 1.0394 0.8106 0.8106 0.7952 0.6981 0.6981
0.4487 0.4487 0.5986 0.5986 0.3158 0.3158 0.3680 0.3680 0.4959 0.4959
0.4621 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.12576819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03692185
PAW double counting = 82237.14129546 -81840.54582483
entropy T*S EENTRO = 0.05184269
eigenvalues EBANDS = -5169.52236883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13080873 eV
energy without entropy = -846.18265141 energy(sigma->0) = -846.14808962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1150958E-03 (-0.2255721E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6874950 magnetization
Broyden mixing:
rms(total) = 0.71998E-02 rms(broyden)= 0.71995E-02
rms(prec ) = 0.96560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
15.5092 7.9504 3.8126 2.9918 2.9918 2.4863 2.4863 1.7804 1.7804 1.1344
1.1344 0.8947 0.8947 1.0002 1.0002 0.2136 0.2136 0.7619 0.7619 1.1470
1.1470 1.0249 1.0249 1.0097 1.0097 0.0835 0.8157 0.8157 0.7739 0.4544
0.4544 0.7012 0.7012 0.5945 0.5945 0.3149 0.3149 0.3717 0.3717 0.5002
0.5002 0.4470 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.17795431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03700615
PAW double counting = 82237.17015914 -81840.57468185
entropy T*S EENTRO = 0.05099108
eigenvalues EBANDS = -5169.46953716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13092382 eV
energy without entropy = -846.18191490 energy(sigma->0) = -846.14792085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.9161262E-04 (-0.4316089E-08)
number of electron 560.0000112 magnetization
augmentation part 41.6874802 magnetization
Broyden mixing:
rms(total) = 0.66602E-02 rms(broyden)= 0.66597E-02
rms(prec ) = 0.89526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
14.3289 7.9621 4.0114 2.9740 2.9740 2.4312 2.4312 1.8118 1.8118 1.0410
1.0410 0.8059 0.8059 1.0819 1.0819 0.2934 0.2934 0.8743 0.8743 1.2432
1.0535 1.0535 1.0094 1.0094 1.0219 0.5362 0.5362 0.7845 0.7845 0.8223
0.6540 0.6540 0.4048 0.4048 0.2797 0.3373 0.3373 0.6872 0.6872 0.4770
0.4770 0.4295 0.5369 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.23868903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03710423
PAW double counting = 82237.19600379 -81840.60052589
entropy T*S EENTRO = 0.05019598
eigenvalues EBANDS = -5169.40819763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13101543 eV
energy without entropy = -846.18121141 energy(sigma->0) = -846.14774743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2289661E-03 (-0.2675036E-05)
number of electron 560.0000112 magnetization
augmentation part 41.6874305 magnetization
Broyden mixing:
rms(total) = 0.55866E-02 rms(broyden)= 0.55825E-02
rms(prec ) = 0.74821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
6.7655 6.7655 4.2837 4.2837 2.5248 2.0564 2.0564 1.7397 1.7397 1.3471
1.3471 1.0437 1.0437 0.5162 0.5162 1.1533 1.1533 1.0419 1.0419 1.0598
1.0598 0.0833 0.8143 0.8143 0.6163 0.6163 0.8008 0.8008 0.5956 0.5956
0.4097 0.4097 0.4883 0.4883 0.5849 0.5849 0.2733 0.2733 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.36858431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03739090
PAW double counting = 82237.65356278 -81841.05806650
entropy T*S EENTRO = 0.04817810
eigenvalues EBANDS = -5169.27681849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13124440 eV
energy without entropy = -846.17942250 energy(sigma->0) = -846.14730377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.2546802E-03 (-0.1378505E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6875137 magnetization
Broyden mixing:
rms(total) = 0.54869E-02 rms(broyden)= 0.54816E-02
rms(prec ) = 0.69841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
6.7219 6.7219 4.3326 4.3326 2.5351 2.4277 1.8189 1.8189 1.8732 1.2964
1.2964 1.1779 1.1779 1.1311 1.1311 1.0860 1.0860 1.0129 1.0129 0.4960
0.4960 0.0945 0.7358 0.7358 0.8602 0.8602 0.5794 0.5794 0.7268 0.7268
0.2638 0.2638 0.3553 0.3553 0.6272 0.6272 0.5508 0.5508 0.4226 0.4226
0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.49863684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03721792
PAW double counting = 82238.66675164 -81842.07090909
entropy T*S EENTRO = 0.04610977
eigenvalues EBANDS = -5169.14512561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13149908 eV
energy without entropy = -846.17760886 energy(sigma->0) = -846.14686901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3284731E-05 (-0.1583806E-04)
number of electron 560.0000112 magnetization
augmentation part 41.6875394 magnetization
Broyden mixing:
rms(total) = 0.64007E-02 rms(broyden)= 0.64003E-02
rms(prec ) = 0.78550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
6.8964 6.8964 4.3355 4.3355 2.5484 2.2695 2.1357 1.8483 1.8483 1.3399
1.3399 1.2260 1.2260 1.2689 1.2689 0.7969 0.7969 1.0076 1.0076 1.0198
1.0198 0.4727 0.4727 0.0929 0.5954 0.5954 0.8101 0.8101 0.7671 0.7671
0.5613 0.5613 0.3784 0.3784 0.2701 0.2701 0.4846 0.4846 0.3595 0.3595
0.5774 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.48006554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03720910
PAW double counting = 82238.75921533 -81842.16306923
entropy T*S EENTRO = 0.04635915
eigenvalues EBANDS = -5169.16423773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13149580 eV
energy without entropy = -846.17785494 energy(sigma->0) = -846.14694885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.6840492E-04 ( 0.1729259E-06)
number of electron 560.0000112 magnetization
augmentation part 41.6875406 magnetization
Broyden mixing:
rms(total) = 0.67286E-02 rms(broyden)= 0.67284E-02
rms(prec ) = 0.82742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
6.6937 6.6937 4.3200 4.3200 2.5795 2.2644 2.2644 1.4755 1.4755 1.8670
1.8670 1.9799 1.2527 1.2527 0.4664 0.4664 0.1159 0.9236 0.9236 0.9825
0.9825 0.9296 0.9296 0.9481 0.9481 0.8562 0.8562 0.6849 0.6849 0.6313
0.6313 0.6870 0.6870 0.2668 0.2668 0.3697 0.3697 0.5234 0.5234 0.3647
0.3647 0.6105 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.43174818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03720586
PAW double counting = 82238.57872100 -81841.98232903
entropy T*S EENTRO = 0.04694259
eigenvalues EBANDS = -5169.21331277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13142739 eV
energy without entropy = -846.17836998 energy(sigma->0) = -846.14707492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.2739124E-03 ( 0.4242398E-05)
number of electron 560.0000112 magnetization
augmentation part 41.6875083 magnetization
Broyden mixing:
rms(total) = 0.62708E-02 rms(broyden)= 0.62678E-02
rms(prec ) = 0.74155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
7.1173 7.1173 4.5332 4.5332 2.5566 2.2985 2.2985 2.0435 1.8719 1.8719
1.4073 1.4073 1.2318 1.2318 0.5062 0.5062 0.8170 0.8170 1.0083 1.0083
0.9005 0.9005 0.9921 0.9921 0.0875 0.9446 0.9446 0.7904 0.7904 0.6602
0.6602 0.5703 0.5703 0.2630 0.2630 0.3770 0.3770 0.3323 0.3323 0.4538
0.4538 0.6561 0.5676 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.64659560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03705773
PAW double counting = 82238.54022958 -81841.94349833
entropy T*S EENTRO = 0.04476664
eigenvalues EBANDS = -5168.99675445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13170130 eV
energy without entropy = -846.17646795 energy(sigma->0) = -846.14662352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.1743329E-03 (-0.9194520E-05)
number of electron 560.0000112 magnetization
augmentation part 41.6875833 magnetization
Broyden mixing:
rms(total) = 0.63703E-02 rms(broyden)= 0.63684E-02
rms(prec ) = 0.74443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
4.8373 4.0087 4.0087 2.6157 2.4822 2.4822 1.7669 1.7669 1.6863 1.6863
1.4805 1.4805 1.1253 1.1253 0.2167 0.5337 0.5337 1.0427 1.0427 0.8418
0.8418 0.9434 0.9434 0.8580 0.8580 0.0463 0.7263 0.7263 0.5663 0.5663
0.4061 0.4061 0.2309 0.2484 0.3711 0.3711 0.3733 0.6538 0.5883 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.79334902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03695954
PAW double counting = 82238.26250212 -81841.66584684
entropy T*S EENTRO = 0.04354218
eigenvalues EBANDS = -5168.84877675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13187564 eV
energy without entropy = -846.17541782 energy(sigma->0) = -846.14638970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) : 0.1349612E-04 (-0.7546222E-05)
number of electron 560.0000112 magnetization
augmentation part 41.6876365 magnetization
Broyden mixing:
rms(total) = 0.71805E-02 rms(broyden)= 0.71803E-02
rms(prec ) = 0.82558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
5.0784 3.8503 3.8503 2.5198 2.5198 2.4549 1.7664 1.7664 1.6596 1.6596
1.4615 1.4615 1.1310 1.1310 0.6361 0.6361 1.0594 1.0594 1.0370 1.0370
0.7806 0.7806 0.0553 0.2039 0.2039 0.8706 0.8706 0.7303 0.7303 0.6144
0.6144 0.4938 0.4938 0.3973 0.3973 0.5764 0.2731 0.2731 0.3697 0.3697
0.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.77807673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03709262
PAW double counting = 82238.24693215 -81841.65030346
entropy T*S EENTRO = 0.04370684
eigenvalues EBANDS = -5168.86430669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13186214 eV
energy without entropy = -846.17556898 energy(sigma->0) = -846.14643109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.7256313E-06 (-0.3076982E-06)
number of electron 560.0000112 magnetization
augmentation part 41.6876365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.11592213
-Hartree energ DENC = -78209.78364552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03711551
PAW double counting = 82238.23109581 -81841.63445858
entropy T*S EENTRO = 0.04369887
eigenvalues EBANDS = -5168.85876209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13186287 eV
energy without entropy = -846.17556174 energy(sigma->0) = -846.14642916
--------------------------------------------------------------------------------------------------------
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 -90.0402 2 -90.1224 3 -89.9473 4 -89.9474 5 -89.6983
6 -90.1282 7 -90.0342 8 -89.9168 9 -90.0625 10 -89.6643
11 -89.9293 12 -90.0929 13 -90.1188 14 -89.9122 15 -90.1971
16 -90.1001 17 -90.8821 18 -89.9613 19 -90.0610 20 -90.0971
21 -90.1410 22 -89.9781 23 -89.9925 24 -90.2855 25 -89.9472
26 -90.2426 27 -90.0965 28 -90.9247 29 -90.5522 30 -90.3445
31 -90.5113 32 -75.4863 33 -76.0150 34 -76.0166 35 -75.7065
36 -76.4971 37 -75.7959 38 -76.0095 39 -75.4586 40 -76.0163
41 -75.9011 42 -76.0202 43 -75.3131 44 -75.9685 45 -76.0685
46 -75.9750 47 -76.4979 48 -75.5066 49 -75.6644 50 -75.9692
51 -75.7573 52 -76.4826 53 -75.9006 54 -76.0273 55 -75.9170
56 -76.0087 57 -75.9532 58 -76.0064 59 -75.9774 60 -75.8910
61 -75.8563 62 -76.3170 63 -75.5148 64 -76.2069 65 -76.0039
66 -76.6008 67 -76.5439 68 -76.1369 69 -75.9724 70 -76.3198
71 -76.0255 72 -76.0059 73 -76.0054 74 -76.1734 75 -76.0468
76 -76.4134 77 -76.0767 78 -76.0496 79 -75.5355 80 -75.7970
81 -75.9639 82 -76.2117 83 -76.5414 84 -75.9453 85 -76.0180
86 -76.5882 87 -76.0101 88 -76.1790 89 -75.9941 90 -76.1178
91 -75.9511 92 -75.5878 93 -75.9738 94 -75.5123 95 -76.1227
96 -76.1526 97 -76.0580 98 -76.1589 99 -75.6889 100 -75.6887
101 -77.7288 102 -38.9704 103 -40.7274 104 -39.0067 105 -40.7069
106 -38.9820 107 -40.7646 108 -39.0123 109 -40.7653 110 -40.1207
111 -40.1099 112 -40.3777 113 -40.0299 114 -39.8480 115 -39.9516
116 -41.2035 117 -40.7211
E-fermi : -1.9988 XC(G=0): -6.1284 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4056 2.00000
2 -22.0938 2.00000
3 -21.6565 2.00000
4 -21.5167 2.00000
5 -21.4753 2.00000
6 -21.3670 2.00000
7 -21.3620 2.00000
8 -21.3420 2.00000
9 -21.2750 2.00000
10 -21.2641 2.00000
11 -21.2417 2.00000
12 -21.2218 2.00000
13 -21.1862 2.00000
14 -21.1357 2.00000
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19 -20.7813 2.00000
20 -20.7761 2.00000
21 -20.7577 2.00000
22 -20.7462 2.00000
23 -20.7146 2.00000
24 -20.6158 2.00000
25 -20.5328 2.00000
26 -20.4630 2.00000
27 -20.3795 2.00000
28 -20.3335 2.00000
29 -20.3240 2.00000
30 -20.2822 2.00000
31 -20.2803 2.00000
32 -20.2671 2.00000
33 -20.2382 2.00000
34 -20.1361 2.00000
35 -20.1295 2.00000
36 -20.0864 2.00000
37 -20.0571 2.00000
38 -19.9994 2.00000
39 -19.9588 2.00000
40 -19.9213 2.00000
41 -19.8725 2.00000
42 -19.8572 2.00000
43 -19.8187 2.00000
44 -19.7741 2.00000
45 -19.7449 2.00000
46 -19.7326 2.00000
47 -19.7300 2.00000
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49 -19.7000 2.00000
50 -19.6902 2.00000
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54 -19.6593 2.00000
55 -19.6524 2.00000
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57 -19.6379 2.00000
58 -19.6310 2.00000
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60 -19.6067 2.00000
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62 -19.5908 2.00000
63 -19.5777 2.00000
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67 -19.4221 2.00000
68 -19.3707 2.00000
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83 -9.9922 2.00000
84 -9.9745 2.00000
85 -9.7764 2.00000
86 -9.7373 2.00000
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88 -9.6529 2.00000
89 -9.5991 2.00000
90 -9.5592 2.00000
91 -9.5117 2.00000
92 -9.3619 2.00000
93 -9.2681 2.00000
94 -8.9249 2.00000
95 -8.8580 2.00000
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97 -8.7738 2.00000
98 -8.7558 2.00000
99 -8.6250 2.00000
100 -8.5468 2.00000
101 -8.5212 2.00000
102 -8.5006 2.00000
103 -8.4407 2.00000
104 -8.2897 2.00000
105 -8.2302 2.00000
106 -8.1525 2.00000
107 -8.0957 2.00000
108 -8.0552 2.00000
109 -8.0184 2.00000
110 -8.0144 2.00000
111 -7.9842 2.00000
112 -7.9159 2.00000
113 -7.9001 2.00000
114 -7.8420 2.00000
115 -7.8280 2.00000
116 -7.8069 2.00000
117 -7.7946 2.00000
118 -7.7477 2.00000
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122 -7.5907 2.00000
123 -7.5506 2.00000
124 -7.5381 2.00000
125 -7.5325 2.00000
126 -7.4979 2.00000
127 -7.4907 2.00000
128 -7.4694 2.00000
129 -7.4392 2.00000
130 -7.3626 2.00000
131 -7.3490 2.00000
132 -7.3194 2.00000
133 -7.3135 2.00000
134 -7.2717 2.00000
135 -7.2024 2.00000
136 -7.1721 2.00000
137 -7.0546 2.00000
138 -7.0273 2.00000
139 -6.8970 2.00000
140 -6.8228 2.00000
141 -6.6490 2.00000
142 -6.2757 2.00000
143 -6.2016 2.00000
144 -5.9198 2.00000
145 -5.7680 2.00000
146 -5.6898 2.00000
147 -5.6635 2.00000
148 -5.5187 2.00000
149 -5.4374 2.00000
150 -5.3974 2.00000
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152 -5.3659 2.00000
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154 -5.3337 2.00000
155 -5.3055 2.00000
156 -5.2814 2.00000
157 -5.2384 2.00000
158 -5.2279 2.00000
159 -5.1665 2.00000
160 -5.1517 2.00000
161 -5.1455 2.00000
162 -5.1363 2.00000
163 -5.1207 2.00000
164 -5.0688 2.00000
165 -5.0505 2.00000
166 -5.0116 2.00000
167 -4.9940 2.00000
168 -4.9609 2.00000
169 -4.9280 2.00000
170 -4.8968 2.00000
171 -4.8842 2.00000
172 -4.8551 2.00000
173 -4.8298 2.00000
174 -4.7957 2.00000
175 -4.7743 2.00000
176 -4.7586 2.00000
177 -4.7240 2.00000
178 -4.6942 2.00000
179 -4.6884 2.00000
180 -4.6712 2.00000
181 -4.6344 2.00000
182 -4.6122 2.00000
183 -4.5934 2.00000
184 -4.5692 2.00000
185 -4.5426 2.00000
186 -4.5374 2.00000
187 -4.5209 2.00000
188 -4.4907 2.00000
189 -4.4679 2.00000
190 -4.4587 2.00000
191 -4.4209 2.00000
192 -4.4117 2.00000
193 -4.3945 2.00000
194 -4.3765 2.00000
195 -4.3530 2.00000
196 -4.3205 2.00000
197 -4.3144 2.00000
198 -4.2734 2.00000
199 -4.2488 2.00000
200 -4.2077 2.00000
201 -4.1831 2.00000
202 -4.1325 2.00000
203 -4.1306 2.00000
204 -4.1224 2.00000
205 -4.1094 2.00000
206 -4.0892 2.00000
207 -4.0726 2.00000
208 -4.0465 2.00000
209 -4.0254 2.00000
210 -3.9868 2.00000
211 -3.9662 2.00000
212 -3.9470 2.00000
213 -3.9128 2.00000
214 -3.8632 2.00000
215 -3.8383 2.00000
216 -3.8244 2.00000
217 -3.8197 2.00000
218 -3.8149 2.00000
219 -3.7864 2.00000
220 -3.7488 2.00000
221 -3.7174 2.00000
222 -3.7075 2.00000
223 -3.6686 2.00000
224 -3.6522 2.00000
225 -3.6323 2.00000
226 -3.5970 2.00000
227 -3.5757 2.00000
228 -3.5663 2.00000
229 -3.5547 2.00000
230 -3.5225 2.00000
231 -3.5158 2.00000
232 -3.4724 2.00000
233 -3.4435 2.00000
234 -3.4249 2.00000
235 -3.4046 2.00000
236 -3.3917 2.00000
237 -3.3887 2.00000
238 -3.3462 2.00000
239 -3.3420 2.00000
240 -3.3381 2.00000
241 -3.3046 2.00000
242 -3.2952 2.00000
243 -3.2454 2.00000
244 -3.2160 2.00000
245 -3.1869 2.00000
246 -3.1686 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 57740.42145 57513.10416-69076.59816 6.53068 339.16262 -122.76418
Hartree 67791.82947 67321.62042-56905.75636 50.06712 366.52094 -71.38785
E(xc) -2610.79019 -2609.39164 -2610.88205 0.66410 -0.22006 -0.45585
Local ************************118071.84444 -39.21315 -720.37987 163.69441
n-local -802.71596 -796.50538 -783.06199 -9.32103 -3.17735 1.42612
augment 335.83804 331.40465 330.57144 0.10920 1.26216 1.80290
Kinetic 10536.64127 10465.37030 10449.63776 1.15491 18.65205 27.53257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1341256 -25.2673749 -40.6477357 9.9918308 1.8204975 -0.1518852
in kB -13.7811939 -18.1986155 -29.2761917 7.1965326 1.3111981 -0.1093940
external PRESSURE = -20.4186670 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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-----------------------------------------------------------------------------------------------
-.104E+03 -.858E+02 0.846E+02 -.284E-13 -.256E-12 0.379E-11 0.104E+03 0.857E+02 -.874E+02 -.798E-01 0.141E+00 0.281E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.007997 0.134211 0.219316
3.61639 1.20186 7.19583 -0.070796 -0.050134 0.078240
2.93514 0.85385 14.25022 0.082567 -0.109087 -0.075662
0.95336 3.86737 3.50655 -0.015366 -0.028414 0.129111
0.88511 3.71588 10.83686 -0.150657 0.444951 -0.607494
3.39957 3.60760 5.35624 -0.006103 0.012679 0.069708
3.33962 3.36737 12.56541 -0.114141 -0.000724 -0.122347
1.23036 6.14443 8.94875 -0.119666 -0.202272 0.375786
3.67381 6.07690 7.18436 -0.026479 0.002385 0.204210
3.24706 5.76274 14.44754 0.113889 0.076767 -0.096792
1.08088 8.72505 3.43409 -0.009058 -0.000591 0.117207
0.83505 8.52989 10.86021 0.346054 -0.242453 0.045958
3.47900 8.48857 5.35309 -0.009612 -0.040228 0.079554
3.35486 8.17110 12.63260 -0.226982 -0.016196 -0.371400
6.06295 1.68164 9.06016 0.029722 -0.029862 -0.080468
8.44711 0.95776 7.22042 0.093504 -0.010713 0.041200
7.89781 1.21632 14.47530 -0.032247 -0.102848 -0.197080
5.78885 3.58967 3.47989 0.042748 -0.029697 0.139896
5.82152 4.13223 10.79981 -0.288878 0.849812 -0.115702
8.22723 3.38064 5.37634 0.027743 0.041597 0.071542
8.14884 3.45122 12.56317 -0.162186 0.090307 -0.300071
6.13485 6.60862 9.02305 -0.066748 -0.067416 0.252846
8.50944 5.88563 7.14719 0.088035 0.043822 0.178017
7.94972 6.41107 15.28664 0.212827 0.191300 -0.203861
5.86005 8.46696 3.45793 0.044687 0.004604 0.160359
5.72428 9.00627 10.85230 0.321118 -0.700266 0.671540
8.32562 8.27961 5.30484 0.005727 -0.003247 0.049211
8.17103 8.34073 12.77915 -0.050458 0.220890 -0.247385
9.39864 3.78391 15.25186 -0.011427 0.062569 -0.154427
5.24158 2.18804 15.25044 0.022492 -0.238508 -0.324168
5.53393 5.04376 16.54615 -0.355055 0.191769 -0.791202
0.67119 0.16173 2.42132 -0.004368 -0.002853 -0.033604
0.76780 0.29346 10.27278 -0.100241 0.011123 -0.079711
2.91128 2.35946 6.28834 0.003082 0.043451 -0.040719
2.92675 1.79923 12.91432 0.029833 0.066369 -0.028018
1.47831 2.63152 2.52086 0.014813 0.020890 -0.046875
1.49556 2.70844 9.72226 -0.031153 -0.230494 -0.182024
4.04844 4.78404 6.27610 0.019972 -0.113953 -0.086616
3.44628 4.24497 13.93270 0.004992 -0.031710 0.071400
4.50654 3.02370 4.31286 0.063307 -0.018391 -0.065283
4.34341 3.66693 11.26079 -0.469709 -0.698454 1.179410
2.14386 4.25717 4.55451 -0.076751 0.023664 -0.059464
1.90373 3.95884 12.03262 0.139670 -0.036308 0.053520
2.57870 0.69806 8.34730 0.062351 -0.007800 -0.092047
1.45730 0.69046 14.92134 0.094465 0.094531 0.075317
0.11021 1.42344 7.87481 -0.079332 0.010775 -0.100489
8.73690 2.26110 15.43366 0.019569 0.066382 0.100343
0.46855 5.08377 2.57039 0.000636 0.009191 -0.029449
0.66453 5.14960 10.10374 -0.270538 0.198366 -0.514950
2.97805 7.24526 6.28421 -0.016130 0.090151 -0.088002
3.71917 6.70371 13.18354 -0.042690 -0.321160 0.200067
1.58928 7.44464 2.49881 0.013805 -0.020997 -0.044106
1.37728 7.59736 9.65529 -0.041110 0.096661 -0.071885
4.08337 9.68223 6.28579 0.019307 -0.065805 -0.054576
3.64838 9.19103 13.85245 -0.026363 0.279536 0.289982
4.61780 7.90053 4.34818 0.049674 0.007342 -0.051180
4.25961 8.49336 11.33067 0.300840 0.136366 -0.304035
2.24916 9.12422 4.50229 -0.059853 0.026223 -0.053707
1.79826 8.39730 12.17029 0.153446 0.025738 0.084142
2.67365 5.63953 8.39714 0.099351 0.024230 -0.146803
0.25361 6.27231 7.66067 -0.054354 0.057505 -0.156412
8.99388 5.25040 15.92605 0.067577 -0.027169 0.110783
5.41072 9.63904 2.44869 0.006891 -0.002350 -0.046533
5.58200 0.79556 10.34351 0.091669 -0.019988 0.187931
7.93904 1.91280 6.00913 -0.033020 0.059476 -0.035530
7.62937 1.97195 13.03947 -0.001091 -0.043519 0.112535
6.31234 2.32119 2.53686 -0.013317 0.006110 -0.043238
6.39338 3.17739 9.61049 0.085972 -0.092950 0.130436
8.53974 4.34863 6.64330 -0.021332 -0.127706 -0.115794
8.97620 4.18692 13.72703 0.093442 0.063549 0.199135
9.47558 3.22251 4.35528 0.091903 -0.019462 -0.077333
9.19630 3.19497 11.41241 0.972920 -0.329631 -1.670347
6.95325 3.96298 4.55802 -0.083761 0.016452 -0.064871
6.85670 4.26285 12.05008 0.192224 -0.106675 0.094745
7.36775 0.96360 8.43014 -0.062139 0.016970 0.010312
6.47883 1.04729 15.29244 -0.104929 0.073537 0.079283
4.92637 1.82554 7.91693 0.036707 0.006974 0.014101
3.80646 1.46561 15.50083 -0.007499 0.038751 0.081515
5.37401 4.77851 2.47698 -0.007534 0.020273 -0.068470
5.70209 5.65574 10.26315 -0.200446 0.100388 -0.423545
8.02405 6.79255 5.89061 -0.038696 0.077269 -0.075030
8.13518 7.01162 13.74135 0.074821 -0.148711 0.104324
6.35244 7.18407 2.51896 0.012861 -0.000110 -0.047253
6.29235 8.10836 9.62738 -0.000347 0.095768 -0.121746
8.64195 9.21814 6.59683 0.003070 -0.063265 -0.060695
8.58395 9.54541 13.93820 0.038627 0.062259 0.033563
9.57290 8.14634 4.28435 0.103652 -0.016081 -0.065276
9.10077 8.08767 11.38626 -0.915246 0.412490 1.966937
7.05564 8.87635 4.48975 -0.099580 0.044064 -0.083714
6.72973 8.83745 12.16516 0.077140 -0.032122 0.021188
7.53745 6.07474 8.42896 0.005775 -0.017257 -0.080519
6.52173 5.67958 15.35642 0.028650 -0.149112 -0.266208
5.04257 6.65376 7.83014 -0.033201 0.017189 -0.123296
4.18898 5.81620 15.77844 -0.208894 0.077678 0.332356
5.37259 3.41269 16.28271 0.053693 0.164302 0.122447
5.25373 2.62927 13.65042 -0.109274 0.102857 0.177207
8.12337 7.62255 16.38617 0.022344 -0.056631 0.014178
1.17910 3.58334 15.77204 0.020084 -0.016832 0.037363
1.73861 6.33920 14.78046 0.372132 -0.090916 0.015152
6.57663 5.06475 17.86165 -0.211004 0.295645 0.419857
4.27769 5.67586 18.06695 -0.221054 -0.123677 -0.225485
0.97890 1.10553 2.51757 0.000310 -0.023668 0.000834
1.91994 2.91559 1.70414 0.005422 -0.015459 0.020439
0.90863 5.97807 2.57133 0.003218 -0.005289 0.007839
2.02044 7.69333 1.66475 -0.003128 -0.010967 0.039090
5.74587 0.83143 2.53578 0.003641 -0.017200 -0.013679
6.68857 2.58671 1.68167 0.002769 -0.010311 0.022344
5.74850 5.70069 2.54215 0.012602 0.006617 0.006739
6.74205 7.43679 1.66582 0.009181 -0.017800 0.031927
5.97266 2.20814 13.13075 0.052926 -0.014500 -0.026840
0.77077 0.14309 14.50088 -0.139909 -0.101140 -0.080412
7.52501 8.38132 16.28459 0.045137 0.036856 -0.014131
1.44708 2.64098 15.78956 0.055014 0.000090 -0.008088
1.24462 5.94755 15.52147 0.007389 -0.022640 0.076576
7.53426 5.15073 17.71203 -0.098585 -0.012184 -0.219982
4.88814 6.11207 18.68952 -0.020628 0.139622 0.155127
3.75161 6.32170 17.50906 0.445079 -0.435442 0.511880
-----------------------------------------------------------------------------------
total drift: 0.065238 0.042887 0.030949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1318628664 eV
energy without entropy= -846.1755617357 energy(sigma->0) = -846.14642916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 1.001 0.534 2.160
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.473 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.973 0.497 2.094
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.626 0.995 0.525 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.520 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.621 0.947 0.471 2.038
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.599 0.889 0.430 1.917
29 0.624 0.959 0.476 2.059
30 0.624 0.966 0.487 2.077
31 0.590 0.879 0.436 1.905
32 1.238 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.973 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.007 0.006 4.249
40 1.235 2.990 0.006 4.231
41 1.234 2.978 0.005 4.216
42 1.234 2.992 0.005 4.231
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.963 0.006 4.205
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.989 0.006 4.232
52 1.238 2.972 0.010 4.220
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 4.232
57 1.232 3.002 0.005 4.240
58 1.234 2.993 0.005 4.232
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.241
72 1.233 3.020 0.006 4.259
73 1.232 2.996 0.005 4.234
74 1.238 2.995 0.006 4.239
75 1.232 3.005 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.974 0.007 4.223
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.971 0.004 4.204
83 1.238 2.972 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.233 2.947 0.005 4.184
87 1.229 3.010 0.004 4.243
88 1.238 2.953 0.006 4.197
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.984 0.006 4.231
93 1.231 3.007 0.005 4.243
94 1.236 2.970 0.005 4.211
95 1.230 2.991 0.005 4.226
96 1.245 2.981 0.010 4.236
97 1.244 2.952 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.953 0.010 4.207
100 1.242 2.956 0.010 4.208
101 1.250 2.949 0.014 4.213
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.149 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.152 0.006 0.000 0.158
117 0.141 0.005 0.000 0.147
--------------------------------------------------
tot 108.08 239.24 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): 1140.992
User time (sec): 846.325
System time (sec): 294.667
Elapsed time (sec): 1142.619
Maximum memory used (kb): 957648.
Average memory used (kb): N/A
Minor page faults: 427385
Major page faults: 0
Voluntary context switches: 41780