iterations/neb0_image05_iter19_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 01:44:03
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 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 0.348 0.537- 43 1.64 39 1.65 35 1.66 41 1.68
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 0.327 0.594 0.618- 39 1.62 99 1.64 51 1.65 94 1.70
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 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.651- 97 1.65 92 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.650- 78 1.63 95 1.63 96 1.66 76 1.68
31 0.571 0.515 0.708- 95 1.70 92 1.70 100 1.73 94 1.90
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 0.303 0.187 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.440 0.596- 10 1.62 7 1.65
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.377 0.687 0.563- 14 1.62 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 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.926 0.539 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 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 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.585- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.578 0.653- 24 1.65 31 1.70
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.607 0.681- 10 1.70 31 1.90
95 0.561 0.345 0.694- 30 1.63 31 1.70
96 0.542 0.270 0.583- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.168 0.646 0.626- 114 0.98 10 1.64
100 0.682 0.489 0.765- 115 0.99 31 1.73
101 0.439 0.633 0.774- 116 0.95 117 1.07
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 0.615 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.98
115 0.776 0.525 0.768- 100 0.99
116 0.497 0.609 0.805- 101 0.95
117 0.395 0.656 0.733- 101 1.07
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
0.302648540 0.088173870 0.608810570
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343220660 0.347870120 0.536840230
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.326789710 0.594212790 0.617749810
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343206320 0.839519010 0.539021900
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813885980 0.121709170 0.616733580
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835547810 0.353034240 0.535956230
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816490200 0.656017980 0.651359720
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838830370 0.856113140 0.544714250
0.964912190 0.387175820 0.650701420
0.542799580 0.215988050 0.650393560
0.571145260 0.515373140 0.707971190
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302684700 0.187123520 0.552273340
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357217370 0.439546990 0.595623060
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195786370 0.406784690 0.513812860
0.264636230 0.071637870 0.356300840
0.151080460 0.071853180 0.637386610
0.011309780 0.146078830 0.336132900
0.896349260 0.230655170 0.658216660
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376916190 0.687240750 0.562955630
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374898110 0.943896230 0.591499670
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184329870 0.865127870 0.519639760
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925587640 0.539195610 0.679028210
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783745500 0.200283510 0.555958090
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920051220 0.428638360 0.585859000
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703351210 0.436111140 0.514454480
0.756106810 0.098888730 0.359836870
0.668019290 0.096971860 0.650999250
0.505562790 0.187344010 0.337930610
0.392723910 0.148234580 0.662396170
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833733130 0.718492540 0.585440520
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886286960 0.978221080 0.593545810
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690735720 0.907134300 0.519178530
0.773522520 0.623413830 0.359786520
0.666105370 0.578352370 0.653100030
0.517488120 0.682834440 0.334225970
0.410765540 0.606815700 0.681333790
0.560615050 0.344661430 0.694229300
0.541944030 0.269776450 0.583279720
0.829683600 0.779718270 0.698920550
0.121357970 0.365915480 0.673080660
0.168055970 0.645874600 0.626318450
0.681677940 0.488601780 0.764848020
0.438768330 0.633265590 0.774083290
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
0.614984740 0.228120570 0.560094690
0.081583200 0.014783670 0.619026230
0.768010030 0.857724580 0.694935670
0.148460180 0.269128970 0.674628950
0.118191070 0.613633070 0.659828020
0.775639300 0.525275400 0.768432880
0.497011990 0.609137170 0.804843680
0.395250600 0.656403810 0.733243450
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
0.30264854 0.08817387 0.60881057
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34322066 0.34787012 0.53684023
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32678971 0.59421279 0.61774981
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34320632 0.83951901 0.53902190
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81388598 0.12170917 0.61673358
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83554781 0.35303424 0.53595623
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81649020 0.65601798 0.65135972
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83883037 0.85611314 0.54471425
0.96491219 0.38717582 0.65070142
0.54279958 0.21598805 0.65039356
0.57114526 0.51537314 0.70797119
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30268470 0.18712352 0.55227334
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35721737 0.43954699 0.59562306
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19578637 0.40678469 0.51381286
0.26463623 0.07163787 0.35630084
0.15108046 0.07185318 0.63738661
0.01130978 0.14607883 0.33613290
0.89634926 0.23065517 0.65821666
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37691619 0.68724075 0.56295563
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37489811 0.94389623 0.59149967
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18432987 0.86512787 0.51963976
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92558764 0.53919561 0.67902821
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78374550 0.20028351 0.55595809
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92005122 0.42863836 0.58585900
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70335121 0.43611114 0.51445448
0.75610681 0.09888873 0.35983687
0.66801929 0.09697186 0.65099925
0.50556279 0.18734401 0.33793061
0.39272391 0.14823458 0.66239617
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83373313 0.71849254 0.58544052
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88628696 0.97822108 0.59354581
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69073572 0.90713430 0.51917853
0.77352252 0.62341383 0.35978652
0.66610537 0.57835237 0.65310003
0.51748812 0.68283444 0.33422597
0.41076554 0.60681570 0.68133379
0.56061505 0.34466143 0.69422930
0.54194403 0.26977645 0.58327972
0.82968360 0.77971827 0.69892055
0.12135797 0.36591548 0.67308066
0.16805597 0.64587460 0.62631845
0.68167794 0.48860178 0.76484802
0.43876833 0.63326559 0.77408329
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
0.61498474 0.22812057 0.56009469
0.08158320 0.01478367 0.61902623
0.76801003 0.85772458 0.69493567
0.14846018 0.26912897 0.67462895
0.11819107 0.61363307 0.65982802
0.77563930 0.52527540 0.76843288
0.49701199 0.60913717 0.80484368
0.39525060 0.65640381 0.73324345
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94910422 0.85919440 14.26301921
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34445194 3.38975777 12.57692112
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.18434351 5.79019957 14.47244487
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34431221 8.18054188 12.62803259
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93076543 1.18597310 14.44863696
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14184524 3.44007861 12.55621105
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95614179 6.39244912 15.25984709
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17383155 8.34224039 12.76139114
9.40241315 3.77276509 15.24442464
5.28921280 2.10465668 15.23721220
5.56542218 5.02196080 16.58612249
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94945658 1.82339146 12.93848308
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48084036 4.28308653 13.95406645
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90780504 3.96384019 12.03744326
2.57870011 0.69806233 8.34730206
1.47217635 0.70016038 14.93248954
0.11020612 1.42343886 7.87481402
8.73431402 2.24757779 15.42048928
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67279197 6.69669379 13.18874435
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65312715 9.19762691 13.85746499
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79616924 8.43008281 12.17395401
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01922215 5.25409457 15.90805561
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63706695 1.95162661 13.02480823
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96527350 4.17678934 13.72531718
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85367926 4.24960650 12.05247493
7.36774671 0.96360343 8.43014304
6.50939373 0.94492483 15.25140211
4.92636561 1.82553998 7.91693019
3.82682745 1.44444518 15.51840550
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12416241 7.00122123 13.71551316
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63626375 9.53209923 13.90540130
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73074989 8.83940690 12.16314846
7.53745096 6.07474385 8.42896346
6.49074388 5.63565057 15.30061851
5.04256984 6.65375729 7.83013907
4.00263087 5.91300636 15.96207001
5.46281244 3.35849127 16.26418189
5.28087605 2.62878806 13.66489063
8.08470250 7.59782433 16.37408699
1.18255089 3.56559753 15.76871832
1.63759115 6.29360878 14.67318822
6.64248798 4.76109210 17.91861466
4.27549901 6.17074255 18.13497561
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
5.99260810 2.22287983 13.12171917
0.79497281 0.14405681 14.50234843
7.48373550 8.35794278 16.28073050
1.44664350 2.62247880 15.80499116
1.15169161 5.97943700 15.45823971
7.55807754 5.11845159 18.00259961
4.84304387 5.93562751 18.85562019
3.85144833 6.39620877 17.17819291
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228985E+04 (-0.2385073E+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 = 45965.25590977
-Hartree energ DENC = -76090.45077471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35845203
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02179307
eigenvalues EBANDS = -1918.25989721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.98539935 eV
energy without entropy = 4228.96360629 energy(sigma->0) = 4228.97813500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4654048E+04 (-0.4558346E+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 = 45965.25590977
-Hartree energ DENC = -76090.45077471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35845203
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00767419
eigenvalues EBANDS = -6572.29331526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.06213758 eV
energy without entropy = -425.06981177 energy(sigma->0) = -425.06469565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151891E+03 (-0.5128714E+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 = 45965.25590977
-Hartree energ DENC = -76090.45077471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35845203
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02484948
eigenvalues EBANDS = -7087.49961017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.25125720 eV
energy without entropy = -940.27610668 energy(sigma->0) = -940.25954036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242332E+02 (-0.1237519E+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 = 45965.25590977
-Hartree energ DENC = -76090.45077471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35845203
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02475499
eigenvalues EBANDS = -7099.92283593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.67457745 eV
energy without entropy = -952.69933244 energy(sigma->0) = -952.68282911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4097766E+00 (-0.4092044E+00)
number of electron 560.0000219 magnetization
augmentation part 51.8784853 magnetization
Broyden mixing:
rms(total) = 0.80793E+01 rms(broyden)= 0.80737E+01
rms(prec ) = 0.83928E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -76090.45077471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35845203
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02481630
eigenvalues EBANDS = -7100.33267383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.08435405 eV
energy without entropy = -953.10917034 energy(sigma->0) = -953.09262614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079319E+03 (-0.4710175E+02)
number of electron 560.0000185 magnetization
augmentation part 42.1898542 magnetization
Broyden mixing:
rms(total) = 0.37392E+01 rms(broyden)= 0.37369E+01
rms(prec ) = 0.37718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77400.76622610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.08300902
PAW double counting = 45640.37739146 -45243.65504241
entropy T*S EENTRO = 0.02509299
eigenvalues EBANDS = -5742.18977350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.15246777 eV
energy without entropy = -845.17756077 energy(sigma->0) = -845.16083210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.3945277E+00 (-0.1433969E+01)
number of electron 560.0000185 magnetization
augmentation part 41.5351225 magnetization
Broyden mixing:
rms(total) = 0.14544E+01 rms(broyden)= 0.14542E+01
rms(prec ) = 0.14826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.2694 1.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77609.54562771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.78202247
PAW double counting = 64849.76075356 -64452.62138254
entropy T*S EENTRO = 0.01751446
eigenvalues EBANDS = -5544.12430109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75794008 eV
energy without entropy = -844.77545454 energy(sigma->0) = -844.76377823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3291554E+00 (-0.9347857E-01)
number of electron 560.0000185 magnetization
augmentation part 41.7353312 magnetization
Broyden mixing:
rms(total) = 0.60180E+00 rms(broyden)= 0.60178E+00
rms(prec ) = 0.61942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0834 1.0834 2.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77712.81050578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.69877509
PAW double counting = 74592.30998692 -74195.23241095
entropy T*S EENTRO = 0.02408632
eigenvalues EBANDS = -5444.39179704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.42878468 eV
energy without entropy = -844.45287100 energy(sigma->0) = -844.43681345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5301812E-01 (-0.4330237E-01)
number of electron 560.0000184 magnetization
augmentation part 41.6668946 magnetization
Broyden mixing:
rms(total) = 0.92345E-01 rms(broyden)= 0.92261E-01
rms(prec ) = 0.10456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.5038 1.3034 1.0252 1.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77845.62879685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.54125975
PAW double counting = 82399.46186769 -82002.93572007
entropy T*S EENTRO = 0.03061386
eigenvalues EBANDS = -5316.81807170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37576656 eV
energy without entropy = -844.40638042 energy(sigma->0) = -844.38597118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.3514561E-02 (-0.7193328E-02)
number of electron 560.0000185 magnetization
augmentation part 41.6295768 magnetization
Broyden mixing:
rms(total) = 0.64616E-01 rms(broyden)= 0.64519E-01
rms(prec ) = 0.75886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.5485 1.6059 1.0217 1.0217 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77869.95267053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01463205
PAW double counting = 81954.96261386 -81558.40533950
entropy T*S EENTRO = 0.03486378
eigenvalues EBANDS = -5292.99943242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37225200 eV
energy without entropy = -844.40711578 energy(sigma->0) = -844.38387326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1162872E-01 (-0.8994778E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6365609 magnetization
Broyden mixing:
rms(total) = 0.66116E-01 rms(broyden)= 0.65806E-01
rms(prec ) = 0.82115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
2.5475 1.6152 1.0206 1.0206 0.6125 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77885.58464051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20180455
PAW double counting = 81779.22475913 -81382.59859708
entropy T*S EENTRO = 0.06392772
eigenvalues EBANDS = -5277.64095785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36062328 eV
energy without entropy = -844.42455101 energy(sigma->0) = -844.38193252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3101123E-02 (-0.3151434E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6377297 magnetization
Broyden mixing:
rms(total) = 0.68520E-01 rms(broyden)= 0.68490E-01
rms(prec ) = 0.85837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0174
2.5470 1.6011 1.0173 1.0173 0.6033 0.2454 0.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77886.21536991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20498974
PAW double counting = 81772.45424272 -81375.82638481
entropy T*S EENTRO = 0.06854485
eigenvalues EBANDS = -5277.01662551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35752216 eV
energy without entropy = -844.42606701 energy(sigma->0) = -844.38037044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.2563493E-03 (-0.2179330E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6381241 magnetization
Broyden mixing:
rms(total) = 0.63583E-01 rms(broyden)= 0.63581E-01
rms(prec ) = 0.80131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.5648 1.8637 1.0136 1.0136 0.7686 0.5117 0.5117 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77886.08893055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20218857
PAW double counting = 81769.86977278 -81373.24114333
entropy T*S EENTRO = 0.06505320
eigenvalues EBANDS = -5277.13728723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35726581 eV
energy without entropy = -844.42231901 energy(sigma->0) = -844.37895021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.1387078E-02 (-0.2950299E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6403378 magnetization
Broyden mixing:
rms(total) = 0.42307E-01 rms(broyden)= 0.42197E-01
rms(prec ) = 0.54771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
2.4637 2.4637 1.0539 1.0539 0.9868 0.9868 0.4171 0.4495 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77898.64217715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29897726
PAW double counting = 81568.22937547 -81171.54653428
entropy T*S EENTRO = 0.04868791
eigenvalues EBANDS = -5264.71728871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35587873 eV
energy without entropy = -844.40456664 energy(sigma->0) = -844.37210803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.9573722E-03 (-0.5155659E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6379973 magnetization
Broyden mixing:
rms(total) = 0.40320E-01 rms(broyden)= 0.40246E-01
rms(prec ) = 0.48289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.6888 2.5257 0.4221 1.0802 1.0802 0.9157 0.9157 0.7921 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77915.40955514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40820500
PAW double counting = 81374.74222550 -80978.01440709
entropy T*S EENTRO = 0.04278601
eigenvalues EBANDS = -5248.09917116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35683610 eV
energy without entropy = -844.39962212 energy(sigma->0) = -844.37109811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4250348E-02 (-0.9679461E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6419189 magnetization
Broyden mixing:
rms(total) = 0.48368E-01 rms(broyden)= 0.48365E-01
rms(prec ) = 0.55571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.7777 2.5313 0.4247 1.0206 1.0206 1.0797 1.0797 0.8451 0.8451 0.4514
0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77925.78922950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45191133
PAW double counting = 81313.80194196 -80917.04168082
entropy T*S EENTRO = 0.04230303
eigenvalues EBANDS = -5237.79941322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36108645 eV
energy without entropy = -844.40338948 energy(sigma->0) = -844.37518746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.8636933E-02 (-0.2842962E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6411606 magnetization
Broyden mixing:
rms(total) = 0.53327E-01 rms(broyden)= 0.53324E-01
rms(prec ) = 0.60340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.4456 2.0878 2.0878 1.9410 0.4256 0.9800 0.9800 1.0534 1.0534 0.7672
0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77932.37581168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47963100
PAW double counting = 81319.91366172 -80923.14813580
entropy T*S EENTRO = 0.03953255
eigenvalues EBANDS = -5231.25168194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36972338 eV
energy without entropy = -844.40925593 energy(sigma->0) = -844.38290090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.2054493E-01 (-0.4438592E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6396175 magnetization
Broyden mixing:
rms(total) = 0.60461E-01 rms(broyden)= 0.60348E-01
rms(prec ) = 0.66885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.3891 2.3891 2.1162 2.1162 0.4257 1.0450 1.0450 0.9739 0.9739 0.5209
0.5209 0.4600 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77938.22623239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49997932
PAW double counting = 81351.74927703 -80954.98549480
entropy T*S EENTRO = 0.02579635
eigenvalues EBANDS = -5225.42667459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.39026832 eV
energy without entropy = -844.41606466 energy(sigma->0) = -844.39886710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5950639E-02 (-0.1764567E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6381040 magnetization
Broyden mixing:
rms(total) = 0.69436E-01 rms(broyden)= 0.69421E-01
rms(prec ) = 0.76321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.4838 2.4838 2.3634 1.6873 0.7148 0.4259 1.0504 1.0504 0.9526 0.9526
0.6505 0.6505 0.4530 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77936.04189881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50076241
PAW double counting = 81334.35109964 -80937.58972203
entropy T*S EENTRO = 0.02276406
eigenvalues EBANDS = -5227.61230499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.39621896 eV
energy without entropy = -844.41898302 energy(sigma->0) = -844.40380698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1257146E-02 (-0.3000245E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6389935 magnetization
Broyden mixing:
rms(total) = 0.66459E-01 rms(broyden)= 0.66458E-01
rms(prec ) = 0.73446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.4346 2.4346 2.4138 1.6836 1.0491 1.0491 0.9610 0.9610 0.4257 0.6504
0.6504 0.4534 0.4534 0.4606 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77938.89782034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51009378
PAW double counting = 81336.59247569 -80939.83225565
entropy T*S EENTRO = 0.02454557
eigenvalues EBANDS = -5224.76508163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.39496181 eV
energy without entropy = -844.41950738 energy(sigma->0) = -844.40314367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1893401E-02 (-0.1200023E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6388755 magnetization
Broyden mixing:
rms(total) = 0.67850E-01 rms(broyden)= 0.67849E-01
rms(prec ) = 0.74924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
2.4216 2.3631 2.3631 1.3236 1.3236 1.6313 0.4258 1.0588 1.0588 0.9715
0.9715 0.6756 0.6756 0.4524 0.4524 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77938.09807648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50779417
PAW double counting = 81336.95490063 -80940.19277090
entropy T*S EENTRO = 0.02349780
eigenvalues EBANDS = -5225.56528120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.39685521 eV
energy without entropy = -844.42035301 energy(sigma->0) = -844.40468781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.8092356E-02 (-0.2222949E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6389357 magnetization
Broyden mixing:
rms(total) = 0.72453E-01 rms(broyden)= 0.72449E-01
rms(prec ) = 0.80340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.4196 2.3988 2.3988 1.2634 1.2634 1.5778 0.4258 1.0620 1.0620 0.9709
0.9709 0.6748 0.6748 0.4524 0.4524 0.4173 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77935.12377440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49984333
PAW double counting = 81337.71354295 -80940.94402390
entropy T*S EENTRO = 0.02124411
eigenvalues EBANDS = -5228.54486043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40494757 eV
energy without entropy = -844.42619168 energy(sigma->0) = -844.41202894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1505116E-02 (-0.1827656E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6396127 magnetization
Broyden mixing:
rms(total) = 0.74654E-01 rms(broyden)= 0.74654E-01
rms(prec ) = 0.82768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.3839 2.3520 2.3520 1.3187 1.3187 1.6251 1.0617 1.0617 0.9770 0.9770
0.4258 0.6613 0.6613 0.4520 0.4520 0.4047 0.3872 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77934.73265479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49941794
PAW double counting = 81336.86875222 -80940.09904470
entropy T*S EENTRO = 0.02098339
eigenvalues EBANDS = -5228.93698751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40645268 eV
energy without entropy = -844.42743607 energy(sigma->0) = -844.41344715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.1073976E-02 (-0.1987523E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6401400 magnetization
Broyden mixing:
rms(total) = 0.75623E-01 rms(broyden)= 0.75623E-01
rms(prec ) = 0.83836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
1.8575 2.5043 2.5043 1.4414 1.4414 1.7151 1.7151 0.4258 1.0991 1.0493
0.9527 0.9527 0.7448 0.7448 0.4953 0.4953 0.4532 0.4532 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77934.02936468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49341231
PAW double counting = 81334.53219450 -80937.76002676
entropy T*S EENTRO = 0.02079368
eigenvalues EBANDS = -5229.63761646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40752666 eV
energy without entropy = -844.42832034 energy(sigma->0) = -844.41445789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) : 0.1099163E-01 (-0.1399807E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6409895 magnetization
Broyden mixing:
rms(total) = 0.68932E-01 rms(broyden)= 0.68929E-01
rms(prec ) = 0.76087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
3.8254 2.1907 2.1907 2.5907 2.5907 0.4258 1.3595 1.3595 1.1048 1.1048
0.9661 0.9661 0.5723 0.5723 0.7081 0.7081 0.6837 0.4532 0.4532 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77935.62446900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48769014
PAW double counting = 81336.50141667 -80939.72748246
entropy T*S EENTRO = 0.02237847
eigenvalues EBANDS = -5228.02914962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.39653503 eV
energy without entropy = -844.41891350 energy(sigma->0) = -844.40399452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.1684178E-01 (-0.9223916E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6435242 magnetization
Broyden mixing:
rms(total) = 0.57469E-01 rms(broyden)= 0.57453E-01
rms(prec ) = 0.62615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
4.8832 2.5983 2.5983 2.0271 2.0271 1.9232 0.4258 1.2193 1.2193 1.0656
1.0656 0.8809 0.8126 0.8126 0.6649 0.6649 0.7137 0.7137 0.4533 0.4533
0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77936.46510769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45793326
PAW double counting = 81358.30422970 -80961.52304511
entropy T*S EENTRO = 0.02565271
eigenvalues EBANDS = -5227.15243688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37969325 eV
energy without entropy = -844.40534596 energy(sigma->0) = -844.38824416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.8220253E-02 (-0.1368103E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6443837 magnetization
Broyden mixing:
rms(total) = 0.49807E-01 rms(broyden)= 0.49752E-01
rms(prec ) = 0.54749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
5.8365 3.1378 2.5982 1.8981 1.8981 2.0474 0.4258 1.1983 1.1983 1.0533
1.0533 0.8146 0.8146 0.8625 0.7807 0.7807 0.6429 0.6429 0.6454 0.4533
0.4533 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77942.03920903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48344832
PAW double counting = 81382.47945481 -80985.70599880
entropy T*S EENTRO = 0.03517336
eigenvalues EBANDS = -5221.59742242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37147300 eV
energy without entropy = -844.40664636 energy(sigma->0) = -844.38319745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.1110182E-01 ( 0.1797847E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6442972 magnetization
Broyden mixing:
rms(total) = 0.35359E-01 rms(broyden)= 0.35230E-01
rms(prec ) = 0.39381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
6.0483 3.0897 2.6043 1.9775 1.9775 2.0039 0.4258 1.1311 1.1311 0.9638
0.9638 1.0504 1.0504 0.8765 0.6156 0.6156 0.7167 0.7167 0.6452 0.4532
0.4532 0.4572 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77951.10673767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50787951
PAW double counting = 81381.47128662 -80984.70531325
entropy T*S EENTRO = 0.04432546
eigenvalues EBANDS = -5212.54489259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36037118 eV
energy without entropy = -844.40469663 energy(sigma->0) = -844.37514633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2951833E-03 (-0.1358713E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6423273 magnetization
Broyden mixing:
rms(total) = 0.33355E-01 rms(broyden)= 0.33348E-01
rms(prec ) = 0.36844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
6.1773 3.0900 2.5963 2.0652 2.0652 2.0222 0.4258 1.1725 1.1725 1.0469
1.0469 0.8442 0.8442 0.8476 0.7296 0.7296 0.6298 0.6298 0.6361 0.4533
0.4533 0.4510 0.4900 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77950.86438081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51150020
PAW double counting = 81388.26428724 -80991.49900533
entropy T*S EENTRO = 0.04522265
eigenvalues EBANDS = -5212.79137108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36066636 eV
energy without entropy = -844.40588901 energy(sigma->0) = -844.37574058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238634E-03 (-0.3574240E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6422080 magnetization
Broyden mixing:
rms(total) = 0.35792E-01 rms(broyden)= 0.35782E-01
rms(prec ) = 0.40138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
6.1920 2.9480 2.5053 2.5053 2.6273 1.9563 0.4258 1.2616 1.2616 0.9095
0.9095 1.0479 1.0479 0.8673 0.8308 0.8308 0.7900 0.7900 0.6317 0.6317
0.6984 0.4533 0.4533 0.4513 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77951.45347137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51699792
PAW double counting = 81398.70356237 -81001.93858804
entropy T*S EENTRO = 0.04577186
eigenvalues EBANDS = -5212.20814372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36079022 eV
energy without entropy = -844.40656208 energy(sigma->0) = -844.37604751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.5894330E-02 (-0.1669255E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6408651 magnetization
Broyden mixing:
rms(total) = 0.36731E-01 rms(broyden)= 0.36357E-01
rms(prec ) = 0.42056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
7.1556 3.6308 2.5099 2.5099 2.6098 2.2417 0.4258 1.2755 1.2755 0.9319
0.9319 1.0481 1.0481 0.9959 0.9959 0.8556 0.8556 0.7650 0.7650 0.6203
0.6203 0.7467 0.4533 0.4533 0.4497 0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77947.77796889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52525906
PAW double counting = 81454.04920908 -81057.28219083
entropy T*S EENTRO = 0.04296049
eigenvalues EBANDS = -5215.89703422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36668455 eV
energy without entropy = -844.40964504 energy(sigma->0) = -844.38100472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.9295945E-02 ( 0.3158823E-03)
number of electron 560.0000183 magnetization
augmentation part 41.6391310 magnetization
Broyden mixing:
rms(total) = 0.33885E-01 rms(broyden)= 0.33589E-01
rms(prec ) = 0.40930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
7.2702 3.8218 2.5275 2.5275 2.5868 2.1737 0.4258 0.9703 0.9703 1.2438
1.2438 1.0440 1.0440 0.9139 0.9139 0.9317 0.9317 0.7703 0.7703 0.7708
0.6188 0.6188 0.4533 0.4533 0.4503 0.4359 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77956.47162621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55550508
PAW double counting = 81481.47127182 -81084.71660449
entropy T*S EENTRO = 0.07050132
eigenvalues EBANDS = -5207.23951688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35738861 eV
energy without entropy = -844.42788992 energy(sigma->0) = -844.38088905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1756005E-02 (-0.4573051E-03)
number of electron 560.0000182 magnetization
augmentation part 41.6381892 magnetization
Broyden mixing:
rms(total) = 0.44503E-01 rms(broyden)= 0.44425E-01
rms(prec ) = 0.54684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
7.2712 3.8244 2.5340 2.5340 2.5865 2.1700 0.4258 0.9724 0.9724 1.2428
1.2428 1.0462 1.0462 0.9140 0.9140 0.9321 0.9321 0.7692 0.7692 0.7697
0.6188 0.6188 0.4533 0.4533 0.4503 0.4300 0.0680 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77957.25945226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55545645
PAW double counting = 81480.79476178 -81084.03892748
entropy T*S EENTRO = 0.08117585
eigenvalues EBANDS = -5206.46172770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35563260 eV
energy without entropy = -844.43680845 energy(sigma->0) = -844.38269122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.5490260E-03 (-0.8796265E-04)
number of electron 560.0000182 magnetization
augmentation part 41.6381589 magnetization
Broyden mixing:
rms(total) = 0.43480E-01 rms(broyden)= 0.43477E-01
rms(prec ) = 0.53921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
7.2767 3.8384 2.5448 2.5448 2.5915 2.1791 0.4258 0.9712 0.9712 1.2410
1.2410 1.0495 1.0495 0.9057 0.9057 0.9434 0.9434 0.7659 0.7659 0.7631
0.6187 0.6187 0.4533 0.4533 0.4514 0.4329 0.0837 0.0837 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77957.24817024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55581457
PAW double counting = 81480.76250371 -81084.00665690
entropy T*S EENTRO = 0.08135879
eigenvalues EBANDS = -5206.47301427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35508358 eV
energy without entropy = -844.43644237 energy(sigma->0) = -844.38220317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4094868E-04 (-0.2140079E-05)
number of electron 560.0000182 magnetization
augmentation part 41.6379985 magnetization
Broyden mixing:
rms(total) = 0.46547E-01 rms(broyden)= 0.46543E-01
rms(prec ) = 0.57174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
7.2403 3.8761 2.5268 2.5268 2.6034 2.0797 1.3645 1.3645 0.4258 0.9531
0.9531 1.0710 1.0247 1.0247 0.9564 0.8780 0.8780 0.7647 0.7647 0.7543
0.6195 0.6195 0.4533 0.4533 0.4477 0.4477 0.2705 0.2705 0.2549 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77957.48439950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55717498
PAW double counting = 81480.48047009 -81083.72503738
entropy T*S EENTRO = 0.08184181
eigenvalues EBANDS = -5206.23825528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35512453 eV
energy without entropy = -844.43696633 energy(sigma->0) = -844.38240513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8130761E-03 (-0.2357837E-04)
number of electron 560.0000182 magnetization
augmentation part 41.6370451 magnetization
Broyden mixing:
rms(total) = 0.50009E-01 rms(broyden)= 0.50006E-01
rms(prec ) = 0.61130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
7.2453 4.1358 2.6127 2.6127 2.6416 2.3604 1.0395 1.0395 1.2690 1.2690
0.4258 0.5962 1.0739 1.0739 0.9409 0.9409 0.8514 0.8514 0.7562 0.7562
0.7467 0.6170 0.6170 0.4533 0.4533 0.4503 0.4503 0.3723 0.3723 0.3088
0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77957.39750714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56458250
PAW double counting = 81484.15705286 -81087.40342791
entropy T*S EENTRO = 0.08468594
eigenvalues EBANDS = -5206.33277846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35431145 eV
energy without entropy = -844.43899739 energy(sigma->0) = -844.38254010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3831582E-03 (-0.4786113E-04)
number of electron 560.0000182 magnetization
augmentation part 41.6374555 magnetization
Broyden mixing:
rms(total) = 0.53116E-01 rms(broyden)= 0.53108E-01
rms(prec ) = 0.65613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
7.1823 4.2673 2.5823 2.5823 2.6509 2.3453 0.9603 1.0709 1.0709 1.2629
1.2629 0.4258 1.0757 1.0757 0.9413 0.9413 0.8417 0.8417 0.7584 0.7584
0.7577 0.6183 0.6183 0.4250 0.4250 0.4533 0.4533 0.4458 0.4507 0.3339
0.2996 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77958.67809260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56100897
PAW double counting = 81498.43635148 -81101.68296443
entropy T*S EENTRO = 0.08877762
eigenvalues EBANDS = -5205.05209009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35392829 eV
energy without entropy = -844.44270592 energy(sigma->0) = -844.38352083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1997352E-02 (-0.1366858E-04)
number of electron 560.0000182 magnetization
augmentation part 41.6383189 magnetization
Broyden mixing:
rms(total) = 0.40478E-01 rms(broyden)= 0.40459E-01
rms(prec ) = 0.50403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
7.0956 4.3434 2.5437 2.5437 2.6574 2.3696 1.3347 1.0616 1.0616 1.2808
1.2808 0.4258 1.0692 1.0692 0.9535 0.9535 0.8333 0.8333 0.7635 0.7635
0.7531 0.6194 0.6194 0.4596 0.4596 0.4533 0.4533 0.4489 0.4510 0.3717
0.3717 0.3251 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77958.92208216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55672241
PAW double counting = 81495.29143144 -81098.53726733
entropy T*S EENTRO = 0.07960928
eigenvalues EBANDS = -5204.79742005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35592564 eV
energy without entropy = -844.43553492 energy(sigma->0) = -844.38246207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.2546700E-02 ( 0.5014069E-06)
number of electron 560.0000183 magnetization
augmentation part 41.6389254 magnetization
Broyden mixing:
rms(total) = 0.34974E-01 rms(broyden)= 0.34952E-01
rms(prec ) = 0.42835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
7.2092 4.6795 2.4109 2.4109 2.7413 2.4534 1.7252 1.3543 1.3543 1.0093
1.0093 0.4258 1.0886 1.0886 0.8993 0.8993 0.8485 0.8485 0.8327 0.8629
0.8629 0.7495 0.7495 0.6216 0.6216 0.4942 0.4942 0.4533 0.4533 0.4856
0.4474 0.4198 0.3206 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77959.38634873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55199793
PAW double counting = 81491.88325414 -81095.12942929
entropy T*S EENTRO = 0.07192048
eigenvalues EBANDS = -5204.32294764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35847234 eV
energy without entropy = -844.43039282 energy(sigma->0) = -844.38244584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.6975720E-02 (-0.2096976E-03)
number of electron 560.0000182 magnetization
augmentation part 41.6374928 magnetization
Broyden mixing:
rms(total) = 0.88191E-01 rms(broyden)= 0.87972E-01
rms(prec ) = 0.10255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
7.1911 4.6673 2.3794 2.3794 2.7584 2.4511 1.8293 1.3751 1.3751 1.0210
1.0210 0.4258 1.0904 1.0904 0.9243 0.9243 0.8640 0.8640 0.8478 0.8323
0.8323 0.7499 0.7499 0.6212 0.6212 0.4945 0.4945 0.4533 0.4533 0.4873
0.4473 0.4153 0.1203 0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77962.33850917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55994583
PAW double counting = 81491.60441793 -81094.85998570
entropy T*S EENTRO = 0.07684977
eigenvalues EBANDS = -5201.38124749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36544806 eV
energy without entropy = -844.44229784 energy(sigma->0) = -844.39106466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) : 0.8641748E-03 (-0.7706308E-04)
number of electron 560.0000182 magnetization
augmentation part 41.6379354 magnetization
Broyden mixing:
rms(total) = 0.88413E-01 rms(broyden)= 0.88402E-01
rms(prec ) = 0.10225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
7.1715 4.6603 2.7597 2.3757 2.3757 2.4499 1.8586 1.3821 1.3821 1.0181
1.0181 0.4258 1.0899 1.0899 0.9027 0.9027 0.8796 0.8796 0.8505 0.8309
0.8309 0.7504 0.7504 0.6213 0.6213 0.4957 0.4957 0.4533 0.4533 0.4883
0.4474 0.4173 0.1725 0.1725 0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77962.52379297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55963112
PAW double counting = 81487.36766392 -81090.62511861
entropy T*S EENTRO = 0.07142693
eigenvalues EBANDS = -5201.18747505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36458389 eV
energy without entropy = -844.43601082 energy(sigma->0) = -844.38839287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.2884501E-02 ( 0.2524828E-05)
number of electron 560.0000183 magnetization
augmentation part 41.6377187 magnetization
Broyden mixing:
rms(total) = 0.63511E-01 rms(broyden)= 0.63456E-01
rms(prec ) = 0.73197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
6.8074 4.8928 2.2433 2.8154 2.2174 2.2174 2.4441 1.5977 1.5977 1.0858
1.0858 0.4258 1.0757 1.0757 1.0847 1.0847 0.8805 0.8805 0.8962 0.7587
0.7587 0.7686 0.7686 0.6211 0.6211 0.4884 0.4884 0.5461 0.5461 0.4533
0.4533 0.4684 0.4509 0.4563 0.4563 0.3204 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.55743367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56001676
PAW double counting = 81486.24705765 -81089.50519616
entropy T*S EENTRO = 0.06347682
eigenvalues EBANDS = -5202.14270155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36169939 eV
energy without entropy = -844.42517620 energy(sigma->0) = -844.38285833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.1205207E-02 (-0.1790041E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6383829 magnetization
Broyden mixing:
rms(total) = 0.29864E-01 rms(broyden)= 0.29395E-01
rms(prec ) = 0.32475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
6.6926 5.2710 2.4786 2.8762 2.2967 2.2967 2.4233 1.8155 1.8155 1.1350
1.1350 0.4258 1.0458 1.0458 1.0830 1.0830 0.8812 0.8812 0.8431 0.8431
0.7575 0.7575 0.6562 0.6562 0.6201 0.6201 0.4886 0.4886 0.7646 0.4533
0.4533 0.5830 0.5830 0.5283 0.4445 0.4445 0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77960.00845780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55876862
PAW double counting = 81477.67070366 -81080.93165792
entropy T*S EENTRO = 0.05095476
eigenvalues EBANDS = -5203.67629667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36290460 eV
energy without entropy = -844.41385935 energy(sigma->0) = -844.37988952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.4464715E-02 (-0.1505930E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6371066 magnetization
Broyden mixing:
rms(total) = 0.45227E-01 rms(broyden)= 0.45214E-01
rms(prec ) = 0.50483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
6.6026 5.3995 2.5504 2.8559 2.3566 2.3566 2.4449 1.7404 1.7404 1.1450
1.1450 0.4258 1.0572 1.0572 1.0900 1.0900 0.9588 0.9588 0.8299 0.8299
0.8194 0.7488 0.7488 0.6427 0.6427 0.6174 0.6174 0.4889 0.4889 0.6338
0.6338 0.4533 0.4533 0.5038 0.4480 0.4142 0.3993 0.3206 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.13285849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56553359
PAW double counting = 81463.84863444 -81067.11678485
entropy T*S EENTRO = 0.04746062
eigenvalues EBANDS = -5202.55243538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36736931 eV
energy without entropy = -844.41482993 energy(sigma->0) = -844.38318952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.7030003E-03 (-0.1582500E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6367288 magnetization
Broyden mixing:
rms(total) = 0.44447E-01 rms(broyden)= 0.44446E-01
rms(prec ) = 0.49514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
6.5911 5.4677 2.5676 2.8249 2.3916 2.3916 2.4597 1.6327 1.6327 1.1472
1.1472 0.4258 1.1512 1.1512 1.0810 1.0810 0.9269 0.9269 0.4890 0.4890
0.8332 0.8332 0.7961 0.7437 0.7437 0.6210 0.6210 0.6333 0.6333 0.5794
0.5794 0.4533 0.4533 0.5093 0.4467 0.4395 0.4460 0.4460 0.3204 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.15594095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56371823
PAW double counting = 81457.68249396 -81060.95065943
entropy T*S EENTRO = 0.04590201
eigenvalues EBANDS = -5202.52666688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36807231 eV
energy without entropy = -844.41397432 energy(sigma->0) = -844.38337298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1784733E-03 (-0.7043372E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6372080 magnetization
Broyden mixing:
rms(total) = 0.42933E-01 rms(broyden)= 0.42932E-01
rms(prec ) = 0.48156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
6.5124 5.5508 2.6006 2.8416 2.2799 2.2799 2.4424 1.8340 1.8340 1.1541
1.1541 0.4258 1.1604 1.1604 1.0758 1.0758 0.9231 0.9231 0.7865 0.7861
0.7861 0.7496 0.7496 0.6959 0.6959 0.6193 0.6193 0.4893 0.4893 0.6688
0.6688 0.4714 0.4714 0.4533 0.4533 0.5004 0.4498 0.4295 0.4295 0.3205
0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.21233290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56252714
PAW double counting = 81457.22065885 -81060.48779883
entropy T*S EENTRO = 0.04573585
eigenvalues EBANDS = -5202.47012166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36825078 eV
energy without entropy = -844.41398663 energy(sigma->0) = -844.38349607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) : 0.3212097E-03 (-0.2396216E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6375787 magnetization
Broyden mixing:
rms(total) = 0.27095E-01 rms(broyden)= 0.26996E-01
rms(prec ) = 0.29989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
6.5194 6.0816 2.6566 2.8216 2.5289 2.5289 2.4654 1.5519 1.5519 1.1058
1.1058 0.4258 1.2616 1.2616 1.0449 1.0449 1.1247 1.1247 0.9263 0.9263
0.8679 0.4891 0.4891 0.7866 0.7866 0.7543 0.7543 0.6979 0.6979 0.6205
0.6205 0.5851 0.5851 0.4533 0.4533 0.5175 0.5175 0.4542 0.4542 0.4611
0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77960.38049056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55816455
PAW double counting = 81455.47703042 -81058.74334645
entropy T*S EENTRO = 0.04486701
eigenvalues EBANDS = -5203.29723531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36792957 eV
energy without entropy = -844.41279658 energy(sigma->0) = -844.38288524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.1259801E-02 (-0.3757561E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6375335 magnetization
Broyden mixing:
rms(total) = 0.42910E-01 rms(broyden)= 0.42857E-01
rms(prec ) = 0.48625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
6.5996 6.3637 2.7398 2.7935 2.4689 2.3062 2.3062 2.1379 2.1379 1.1175
1.1175 1.3425 1.3425 0.4258 1.1131 1.1131 1.0925 1.0925 1.0401 1.0401
0.4891 0.4891 0.7457 0.7457 0.6208 0.6208 0.5628 0.5628 0.8081 0.7366
0.7366 0.6962 0.6075 0.6075 0.4533 0.4533 0.5510 0.5510 0.4499 0.4470
0.4470 0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.96010328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56085328
PAW double counting = 81453.91249336 -81057.18085642
entropy T*S EENTRO = 0.04520354
eigenvalues EBANDS = -5201.71986063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36918938 eV
energy without entropy = -844.41439292 energy(sigma->0) = -844.38425722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.4608980E-04 (-0.1769905E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6378198 magnetization
Broyden mixing:
rms(total) = 0.30361E-01 rms(broyden)= 0.30334E-01
rms(prec ) = 0.34392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
6.9709 6.1774 2.8142 2.8497 2.8497 2.8915 2.4682 1.9701 1.9701 1.1279
1.1279 1.5209 0.4258 1.2866 1.2866 0.9951 0.9951 1.0641 1.0641 1.0194
0.4891 0.4891 0.8884 0.8278 0.8278 0.7445 0.7445 0.6207 0.6207 0.7034
0.7034 0.6528 0.6528 0.5577 0.5577 0.4533 0.4533 0.5106 0.5106 0.4497
0.4476 0.4476 0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.63411107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55656520
PAW double counting = 81452.49403071 -81055.76235950
entropy T*S EENTRO = 0.04401151
eigenvalues EBANDS = -5202.04036089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36914329 eV
energy without entropy = -844.41315479 energy(sigma->0) = -844.38381379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.3150503E-02 (-0.9038120E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6385203 magnetization
Broyden mixing:
rms(total) = 0.28066E-01 rms(broyden)= 0.28017E-01
rms(prec ) = 0.31890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
6.9329 5.9277 2.7375 2.8143 2.8143 2.5879 1.8620 1.8620 1.8262 1.1407
1.1407 1.3811 1.3811 0.5351 0.9539 0.9539 0.1822 0.1822 0.1090 0.9999
0.5949 0.5949 0.7984 0.7984 0.6866 0.6866 0.5630 0.5630 0.2929 0.2929
0.8332 0.6642 0.6642 0.7000 0.5607 0.5607 0.4962 0.4962 0.4363 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.73640768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54818425
PAW double counting = 81442.83318918 -81046.10135218
entropy T*S EENTRO = 0.04277119
eigenvalues EBANDS = -5201.93175931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37229379 eV
energy without entropy = -844.41506497 energy(sigma->0) = -844.38655085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2743908E-03 (-0.1431077E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6390551 magnetization
Broyden mixing:
rms(total) = 0.26904E-01 rms(broyden)= 0.26901E-01
rms(prec ) = 0.31082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
7.0024 5.9282 2.7251 2.8144 2.8144 2.5768 1.8726 1.8726 1.9765 1.1405
1.1405 0.5724 1.3227 1.3227 0.9402 0.9402 0.2556 1.0443 0.1721 0.1721
0.5968 0.5968 0.0418 0.7877 0.7877 0.6830 0.6830 0.5672 0.5672 0.2944
0.2944 0.8023 0.6492 0.6492 0.7057 0.5598 0.5598 0.5096 0.5096 0.4366
0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.67050039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54839355
PAW double counting = 81441.21619986 -81044.48397503
entropy T*S EENTRO = 0.04279771
eigenvalues EBANDS = -5201.99856465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37256818 eV
energy without entropy = -844.41536589 energy(sigma->0) = -844.38683408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.2019635E-04 (-0.1738979E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6390690 magnetization
Broyden mixing:
rms(total) = 0.27119E-01 rms(broyden)= 0.27119E-01
rms(prec ) = 0.31327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
6.9924 5.8898 2.6390 2.8197 2.8197 2.6376 1.8617 1.8617 1.9941 1.1322
1.1322 0.5861 1.3843 1.3843 0.3429 0.3429 0.9519 0.9519 1.0044 0.5931
0.5931 0.7931 0.7931 0.1672 0.1672 0.6999 0.6999 0.5234 0.5234 0.1453
0.2951 0.2951 0.6370 0.6370 0.7456 0.6994 0.6519 0.6519 0.5021 0.5021
0.4185 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.73230582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54816359
PAW double counting = 81440.70810578 -81043.97600302
entropy T*S EENTRO = 0.04279716
eigenvalues EBANDS = -5201.93638643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37254798 eV
energy without entropy = -844.41534514 energy(sigma->0) = -844.38681370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.4047204E-03 (-0.6280876E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6390817 magnetization
Broyden mixing:
rms(total) = 0.27115E-01 rms(broyden)= 0.27113E-01
rms(prec ) = 0.31317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
7.0804 5.7251 3.0979 2.8222 2.8222 2.6292 2.0675 1.8408 1.8408 1.1765
1.1765 1.4006 1.4006 0.5053 0.7180 0.7180 0.9662 0.9662 0.9982 0.2003
0.2003 0.5923 0.5923 0.7621 0.7621 0.7273 0.7273 0.4347 0.4347 0.1605
0.1605 0.4843 0.4843 0.6206 0.6206 0.7324 0.6862 0.6459 0.6459 0.5050
0.5050 0.3960 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.60555111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54782689
PAW double counting = 81441.19231696 -81044.46017871
entropy T*S EENTRO = 0.04273251
eigenvalues EBANDS = -5202.06317999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37295270 eV
energy without entropy = -844.41568521 energy(sigma->0) = -844.38719687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.1254247E-03 (-0.1548123E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6390408 magnetization
Broyden mixing:
rms(total) = 0.27704E-01 rms(broyden)= 0.27704E-01
rms(prec ) = 0.31984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
7.0865 5.7563 3.1910 2.8443 2.8443 2.6317 2.0615 1.8465 1.8465 0.9994
0.9994 1.1332 1.1332 1.3909 1.3909 0.4588 0.9570 0.9570 1.0196 0.7909
0.7909 0.5918 0.5918 0.2003 0.2003 0.7079 0.7079 0.4771 0.4771 0.0851
0.1401 0.1401 0.6190 0.6190 0.5062 0.5062 0.7329 0.6837 0.6490 0.6490
0.5053 0.5053 0.3959 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.75514600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54881167
PAW double counting = 81442.09462009 -81045.36283334
entropy T*S EENTRO = 0.04264306
eigenvalues EBANDS = -5201.91425436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37307813 eV
energy without entropy = -844.41572119 energy(sigma->0) = -844.38729248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1209809E-03 (-0.8595742E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6390229 magnetization
Broyden mixing:
rms(total) = 0.28376E-01 rms(broyden)= 0.28375E-01
rms(prec ) = 0.32698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
5.6929 3.4615 3.2087 3.2087 2.4292 2.4292 2.2424 1.5174 1.5174 1.4286
1.4286 0.4094 0.4094 1.1630 1.1630 0.8326 0.8326 0.8484 0.8484 0.9460
0.9460 0.5144 0.5144 0.9445 0.7240 0.7240 0.0834 0.0834 0.0212 0.5616
0.5616 0.7467 0.3558 0.3558 0.6427 0.5493 0.5493 0.4718 0.2871 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.87032480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54908064
PAW double counting = 81442.86115754 -81046.12954816
entropy T*S EENTRO = 0.04259863
eigenvalues EBANDS = -5201.79924373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37319911 eV
energy without entropy = -844.41579774 energy(sigma->0) = -844.38739865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) : 0.5665660E-03 (-0.3462271E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6389557 magnetization
Broyden mixing:
rms(total) = 0.26338E-01 rms(broyden)= 0.26332E-01
rms(prec ) = 0.30541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
5.6560 3.0309 3.3043 3.3043 2.5669 2.2630 2.2630 1.4492 1.4492 1.4225
1.4225 0.6800 0.6800 1.2415 1.2415 0.9224 0.9224 0.4322 0.4322 0.8342
0.8342 0.9327 0.9327 0.9450 0.7430 0.7430 0.0216 0.4863 0.4863 0.0550
0.1576 0.2407 0.2407 0.5110 0.5110 0.6992 0.6363 0.5691 0.5691 0.4695
0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.42970879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55000709
PAW double counting = 81442.96760936 -81046.23533660
entropy T*S EENTRO = 0.04281376
eigenvalues EBANDS = -5202.24109813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37263254 eV
energy without entropy = -844.41544630 energy(sigma->0) = -844.38690380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) : 0.2001021E-03 (-0.2584512E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6388840 magnetization
Broyden mixing:
rms(total) = 0.25827E-01 rms(broyden)= 0.25827E-01
rms(prec ) = 0.29990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
5.6520 2.9172 3.2887 3.2887 2.5578 2.2588 2.2588 1.5034 1.5034 1.4008
1.4008 0.6388 0.6388 0.3153 0.8994 0.8994 1.1395 1.1395 0.9886 0.9886
0.9269 0.9269 0.9449 0.5280 0.5280 0.7411 0.7411 0.0512 0.4973 0.4973
0.5348 0.5348 0.0829 0.1100 0.2570 0.2570 0.6549 0.6549 0.5828 0.5013
0.5013 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.42278773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55031152
PAW double counting = 81443.41900059 -81046.68668543
entropy T*S EENTRO = 0.04285627
eigenvalues EBANDS = -5202.24820841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37243244 eV
energy without entropy = -844.41528871 energy(sigma->0) = -844.38671786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5891009E-03 (-0.3740464E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6388927 magnetization
Broyden mixing:
rms(total) = 0.25561E-01 rms(broyden)= 0.25560E-01
rms(prec ) = 0.29606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
5.7367 2.3947 3.0530 3.0530 1.9516 1.9516 2.3572 1.0839 2.0545 2.0545
1.5695 1.5695 1.3228 1.3228 1.2183 1.2183 1.0717 1.0717 0.4989 0.4989
0.9317 0.9317 0.0517 0.7272 0.7272 0.7516 0.7516 0.4841 0.4841 0.8317
0.0522 0.5342 0.5342 0.1906 0.1906 0.3093 0.3093 0.7682 0.5850 0.5850
0.5919 0.4057 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.53078972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55019988
PAW double counting = 81444.69562194 -81047.96303518
entropy T*S EENTRO = 0.04300063
eigenvalues EBANDS = -5202.13992166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.37184334 eV
energy without entropy = -844.41484397 energy(sigma->0) = -844.38617689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.2057538E-02 (-0.3288026E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6389635 magnetization
Broyden mixing:
rms(total) = 0.24563E-01 rms(broyden)= 0.24554E-01
rms(prec ) = 0.28211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
5.7852 3.9796 2.6092 2.6092 2.3100 1.9654 1.9654 1.7156 1.7156 1.8056
1.8056 0.8054 0.8054 0.5609 1.1382 1.1382 1.1145 1.1145 1.1012 1.1012
0.8851 0.8851 0.8642 0.8642 0.5215 0.5215 0.0513 0.7886 0.7886 0.6382
0.6382 0.6147 0.6129 0.6129 0.5408 0.5408 0.5130 0.5130 0.0638 0.2901
0.2901 0.1732 0.3527 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.59475300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54903021
PAW double counting = 81448.28538323 -81051.55122780
entropy T*S EENTRO = 0.04393172
eigenvalues EBANDS = -5202.07523092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36978580 eV
energy without entropy = -844.41371752 energy(sigma->0) = -844.38442971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) : 0.1172785E-02 (-0.6661455E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6391864 magnetization
Broyden mixing:
rms(total) = 0.22017E-01 rms(broyden)= 0.22016E-01
rms(prec ) = 0.25101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
4.0346 2.4031 2.4031 1.6275 1.6275 1.7634 1.7634 1.9581 1.8008 1.8008
1.8019 1.1446 1.1446 0.7956 0.7956 1.0823 1.0823 0.5780 0.5780 0.8667
0.8667 0.5206 0.5206 0.3471 0.3471 0.0202 0.0915 0.2378 0.2378 0.9559
0.8028 0.8028 0.5572 0.5572 0.7482 0.7482 0.6088 0.6088 0.2764 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.27599050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54751407
PAW double counting = 81449.37364689 -81052.63843132
entropy T*S EENTRO = 0.04486294
eigenvalues EBANDS = -5202.39329585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36861302 eV
energy without entropy = -844.41347596 energy(sigma->0) = -844.38356733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.6061835E-03 (-0.5005420E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6389588 magnetization
Broyden mixing:
rms(total) = 0.22250E-01 rms(broyden)= 0.22247E-01
rms(prec ) = 0.25221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
4.2980 1.7402 1.7402 2.4327 2.4327 1.6249 1.6249 1.9198 1.8294 1.6762
1.1818 1.1818 1.4509 1.4509 1.1299 1.1299 0.3696 0.3696 1.0431 1.0431
0.9307 0.9307 0.5472 0.5472 0.0219 0.0427 0.0427 0.4825 0.4825 0.6797
0.6797 0.7706 0.7706 0.5198 0.5198 0.7200 0.6586 0.6586 0.2145 0.4230
0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.47653482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54987282
PAW double counting = 81451.83757932 -81055.10178399
entropy T*S EENTRO = 0.04554974
eigenvalues EBANDS = -5202.19577065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36800683 eV
energy without entropy = -844.41355657 energy(sigma->0) = -844.38319008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1316187E-04 (-0.2959766E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6389556 magnetization
Broyden mixing:
rms(total) = 0.23887E-01 rms(broyden)= 0.23886E-01
rms(prec ) = 0.26750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
4.3008 2.4336 2.4336 1.7329 1.7329 1.4463 1.4463 1.9197 1.8290 1.6559
1.2972 1.2972 1.4525 1.4525 1.1486 1.1486 1.0397 1.0397 0.9039 0.9039
0.3583 0.3583 0.5454 0.5454 0.7636 0.7636 0.6834 0.6834 0.4972 0.4972
0.7006 0.6763 0.6763 0.5224 0.5224 0.0296 0.0453 0.0453 0.4262 0.2142
0.3290 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.48966311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54992655
PAW double counting = 81451.94709708 -81055.21128779
entropy T*S EENTRO = 0.04556056
eigenvalues EBANDS = -5202.18273406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36802000 eV
energy without entropy = -844.41358056 energy(sigma->0) = -844.38320685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2648494E-04 (-0.3307682E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6389861 magnetization
Broyden mixing:
rms(total) = 0.23713E-01 rms(broyden)= 0.23713E-01
rms(prec ) = 0.26532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
4.3066 2.4715 2.4715 1.7475 1.7475 2.1378 2.1378 1.4339 1.4339 1.7281
1.3816 1.3816 1.4496 1.4496 1.1069 1.1069 1.0762 1.0762 0.3695 0.3695
0.5946 0.5946 0.0336 0.2282 0.2282 0.8849 0.8327 0.8327 0.5173 0.5173
0.7369 0.7369 0.6667 0.6667 0.7717 0.0566 0.0566 0.5226 0.5226 0.5804
0.3002 0.3002 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.45362888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54957456
PAW double counting = 81451.90713503 -81055.17118233
entropy T*S EENTRO = 0.04559298
eigenvalues EBANDS = -5202.21856564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36799351 eV
energy without entropy = -844.41358649 energy(sigma->0) = -844.38319117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) :-0.4550173E-05 (-0.1517255E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6389861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45965.25590977
-Hartree energ DENC = -77961.43991206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54951673
PAW double counting = 81451.81349851 -81055.07751936
entropy T*S EENTRO = 0.04558475
eigenvalues EBANDS = -5202.23224739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.36799806 eV
energy without entropy = -844.41358281 energy(sigma->0) = -844.38319298
--------------------------------------------------------------------------------------------------------
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 -90.1635 2 -90.2496 3 -89.9349 4 -90.0708 5 -89.8353
6 -90.2578 7 -90.1401 8 -90.0543 9 -90.1967 10 -89.9241
11 -90.0503 12 -90.2233 13 -90.2480 14 -90.0297 15 -90.3153
16 -90.2325 17 -90.9217 18 -90.0792 19 -90.1656 20 -90.2320
21 -90.2010 22 -90.1106 23 -90.1316 24 -90.4638 25 -90.0636
26 -90.3628 27 -90.2313 28 -90.9608 29 -90.5677 30 -90.3618
31 -91.1260 32 -75.5968 33 -76.1233 34 -76.1364 35 -75.7176
36 -76.5885 37 -75.9277 38 -76.1313 39 -75.5473 40 -76.1311
41 -75.9902 42 -76.1354 43 -75.4266 44 -76.0916 45 -76.0845
46 -76.1012 47 -76.4986 48 -75.6220 49 -75.7911 50 -76.0917
51 -75.8260 52 -76.5649 53 -76.0546 54 -76.1458 55 -75.9568
56 -76.1213 57 -76.0949 58 -76.1181 59 -76.1288 60 -76.0226
61 -75.9922 62 -76.3191 63 -75.6172 64 -76.3173 65 -76.1266
66 -76.6688 67 -76.6313 68 -76.2519 69 -76.0996 70 -76.3460
71 -76.1445 72 -76.1125 73 -76.1214 74 -76.3057 75 -76.1684
76 -76.5050 77 -76.1947 78 -76.0635 79 -75.6415 80 -75.9273
81 -76.0885 82 -76.2746 83 -76.6244 84 -76.0751 85 -76.1421
86 -76.6928 87 -76.1259 88 -76.3145 89 -76.1066 90 -76.2466
91 -76.0824 92 -75.8217 93 -76.1031 94 -76.0414 95 -75.9590
96 -76.1305 97 -76.1057 98 -76.1186 99 -75.7626 100 -75.7885
101 -75.6779 102 -39.0891 103 -40.8183 104 -39.1242 105 -40.7865
106 -39.0914 107 -40.8523 108 -39.1216 109 -40.8473 110 -40.1073
111 -40.0935 112 -40.3408 113 -39.9704 114 -39.8316 115 -39.8960
116 -40.4506 117 -38.9286
E-fermi : -2.0505 XC(G=0): -6.1503 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1419 2.00000
2 -21.7773 2.00000
3 -21.5990 2.00000
4 -21.5093 2.00000
5 -21.4805 2.00000
6 -21.4442 2.00000
7 -21.4406 2.00000
8 -21.4045 2.00000
9 -21.3811 2.00000
10 -21.3602 2.00000
11 -21.2980 2.00000
12 -21.2714 2.00000
13 -21.2353 2.00000
14 -21.0669 2.00000
15 -20.9634 2.00000
16 -20.9198 2.00000
17 -20.9135 2.00000
18 -20.9058 2.00000
19 -20.8908 2.00000
20 -20.8795 2.00000
21 -20.8597 2.00000
22 -20.7898 2.00000
23 -20.6989 2.00000
24 -20.6280 2.00000
25 -20.5384 2.00000
26 -20.4477 2.00000
27 -20.4434 2.00000
28 -20.4268 2.00000
29 -20.4060 2.00000
30 -20.3920 2.00000
31 -20.3171 2.00000
32 -20.3057 2.00000
33 -20.2468 2.00000
34 -20.2119 2.00000
35 -20.2072 2.00000
36 -20.1355 2.00000
37 -20.0907 2.00000
38 -20.0488 2.00000
39 -20.0377 2.00000
40 -19.9835 2.00000
41 -19.9554 2.00000
42 -19.9157 2.00000
43 -19.8923 2.00000
44 -19.8597 2.00000
45 -19.8354 2.00000
46 -19.8311 2.00000
47 -19.8187 2.00000
48 -19.8147 2.00000
49 -19.8036 2.00000
50 -19.7981 2.00000
51 -19.7893 2.00000
52 -19.7811 2.00000
53 -19.7782 2.00000
54 -19.7684 2.00000
55 -19.7608 2.00000
56 -19.7552 2.00000
57 -19.7398 2.00000
58 -19.7344 2.00000
59 -19.7253 2.00000
60 -19.7104 2.00000
61 -19.7023 2.00000
62 -19.6941 2.00000
63 -19.6790 2.00000
64 -19.6205 2.00000
65 -19.5816 2.00000
66 -19.5475 2.00000
67 -19.4648 2.00000
68 -19.3721 2.00000
69 -19.2503 2.00000
70 -18.9728 2.00000
71 -11.5954 2.00000
72 -11.1427 2.00000
73 -10.9440 2.00000
74 -10.8910 2.00000
75 -10.8079 2.00000
76 -10.7804 2.00000
77 -10.7302 2.00000
78 -10.6958 2.00000
79 -10.6145 2.00000
80 -10.5647 2.00000
81 -10.3420 2.00000
82 -10.2011 2.00000
83 -10.1054 2.00000
84 -10.0857 2.00000
85 -9.8792 2.00000
86 -9.7880 2.00000
87 -9.7723 2.00000
88 -9.7204 2.00000
89 -9.7049 2.00000
90 -9.6787 2.00000
91 -9.5583 2.00000
92 -9.3615 2.00000
93 -9.2138 2.00000
94 -9.0339 2.00000
95 -8.9292 2.00000
96 -8.9273 2.00000
97 -8.8571 2.00000
98 -8.8011 2.00000
99 -8.7147 2.00000
100 -8.6523 2.00000
101 -8.6372 2.00000
102 -8.5935 2.00000
103 -8.4991 2.00000
104 -8.2559 2.00000
105 -8.2343 2.00000
106 -8.2117 2.00000
107 -8.1597 2.00000
108 -8.1519 2.00000
109 -8.1239 2.00000
110 -8.0798 2.00000
111 -8.0184 2.00000
112 -8.0151 2.00000
113 -7.9783 2.00000
114 -7.9521 2.00000
115 -7.9254 2.00000
116 -7.9141 2.00000
117 -7.8753 2.00000
118 -7.8203 2.00000
119 -7.8076 2.00000
120 -7.7949 2.00000
121 -7.7484 2.00000
122 -7.6767 2.00000
123 -7.6562 2.00000
124 -7.6402 2.00000
125 -7.6244 2.00000
126 -7.6132 2.00000
127 -7.5796 2.00000
128 -7.5567 2.00000
129 -7.4983 2.00000
130 -7.4725 2.00000
131 -7.4461 2.00000
132 -7.4336 2.00000
133 -7.3854 2.00000
134 -7.3314 2.00000
135 -7.3077 2.00000
136 -7.1787 2.00000
137 -7.1013 2.00000
138 -6.9111 2.00000
139 -6.7841 2.00000
140 -6.7577 2.00000
141 -6.6263 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 57501.02093 57480.44462-69016.39821 -51.93310 340.56851 -92.89516
Hartree 67547.01806 67249.27546-56845.27346 9.66915 380.92421 -61.09106
E(xc) -2609.30683 -2607.76464 -2608.69558 0.68756 -0.16297 -0.13056
Local ************************117967.93222 56.79259 -741.71409 128.55883
n-local -802.42508 -796.34433 -783.50535 -11.00530 -4.00053 -0.76396
augment 335.89086 331.81190 329.43214 0.52685 1.60699 1.71894
Kinetic 10532.65979 10467.43869 10427.19691 6.13791 23.44756 23.85121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0777515 -31.6413800 -45.7141205 10.8756479 0.6696813 -0.7517424
in kB -18.7822824 -22.7894393 -32.9252130 7.8330944 0.4823323 -0.5414362
external PRESSURE = -24.8323116 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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-----------------------------------------------------------------------------------------------
-.105E+03 -.748E+02 0.530E+02 0.163E-12 -.362E-12 -.995E-13 0.105E+03 0.750E+02 -.615E+02 -.179E+00 -.212E+00 0.844E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.003864 0.115008 0.252067
3.61639 1.20186 7.19583 -0.065517 -0.047376 0.088056
2.94910 0.85919 14.26302 0.044654 -0.009369 -0.068918
0.95336 3.86737 3.50655 -0.005870 -0.032082 0.085317
0.88511 3.71588 10.83686 -0.053434 0.457652 -0.398867
3.39957 3.60760 5.35624 -0.004596 0.008310 0.062088
3.34445 3.38976 12.57692 0.042565 0.136857 0.241186
1.23036 6.14443 8.94875 -0.113794 -0.230364 0.384376
3.67381 6.07690 7.18436 -0.024931 0.000762 0.201878
3.18434 5.79020 14.47244 0.295595 -0.092315 0.207923
1.08088 8.72505 3.43409 0.005123 -0.010160 0.067071
0.83505 8.52989 10.86021 0.289967 -0.140391 0.044487
3.47900 8.48857 5.35309 -0.006705 -0.037093 0.070792
3.34431 8.18054 12.62803 0.032864 -0.113302 0.074796
6.06295 1.68164 9.06016 0.018382 -0.025637 -0.049807
8.44711 0.95776 7.22042 0.089106 -0.006065 0.054180
7.93077 1.18597 14.44864 -0.107816 -0.000450 0.001697
5.78885 3.58967 3.47989 0.042377 -0.033428 0.091066
5.82152 4.13223 10.79981 -0.346560 0.814311 -0.102025
8.22723 3.38064 5.37634 0.022508 0.038851 0.060206
8.14185 3.44008 12.55621 0.059249 0.018344 -0.004496
6.13485 6.60862 9.02305 -0.068833 -0.065274 0.267322
8.50944 5.88563 7.14719 0.079381 0.042998 0.180337
7.95614 6.39245 15.25985 -0.532327 -0.110468 -0.009910
5.86005 8.46696 3.45793 0.043348 -0.001058 0.105375
5.72428 9.00627 10.85230 0.308011 -0.653312 0.673263
8.32562 8.27961 5.30484 0.001228 0.001971 0.039353
8.17383 8.34224 12.76139 0.001744 -0.007238 0.053077
9.40241 3.77277 15.24442 0.057099 0.017155 -0.007853
5.28921 2.10466 15.23721 -0.102974 0.631302 0.224561
5.56542 5.02196 16.58612 0.415670 -0.329961 -0.602030
0.67119 0.16173 2.42132 -0.006578 -0.006055 -0.008194
0.76780 0.29346 10.27278 -0.118248 0.030555 -0.139098
2.91128 2.35946 6.28834 -0.002175 0.044276 -0.041884
2.94946 1.82339 12.93848 -0.032126 0.007012 -0.003852
1.47831 2.63152 2.52086 0.007287 0.024360 -0.020041
1.49556 2.70844 9.72226 -0.025500 -0.210665 -0.170471
4.04844 4.78404 6.27610 0.024136 -0.110790 -0.083764
3.48084 4.28309 13.95407 0.056756 -0.041714 0.042234
4.50654 3.02370 4.31286 0.057913 -0.020712 -0.054428
4.34341 3.66693 11.26079 -0.460117 -0.650531 1.245230
2.14386 4.25717 4.55451 -0.075485 0.029642 -0.049427
1.90781 3.96384 12.03744 0.008748 0.013051 -0.011570
2.57870 0.69806 8.34730 0.062674 -0.009726 -0.097759
1.47218 0.70016 14.93249 -0.067401 -0.012094 -0.005269
0.11021 1.42344 7.87481 -0.079318 0.015664 -0.111719
8.73431 2.24758 15.42049 -0.001866 0.013860 0.033742
0.46855 5.08377 2.57039 0.000012 0.002129 -0.005058
0.66453 5.14960 10.10374 -0.261795 0.202686 -0.520594
2.97805 7.24526 6.28421 -0.021202 0.086813 -0.084203
3.67279 6.69669 13.18874 0.107007 0.140845 0.193198
1.58928 7.44464 2.49881 0.003508 -0.016959 -0.011791
1.37728 7.59736 9.65529 -0.021888 0.104048 -0.023000
4.08337 9.68223 6.28579 0.023529 -0.067622 -0.055215
3.65313 9.19763 13.85746 -0.026110 -0.016925 -0.022423
4.61780 7.90053 4.34818 0.044022 0.003216 -0.038339
4.25961 8.49336 11.33067 0.264552 0.071846 -0.262940
2.24916 9.12422 4.50229 -0.058443 0.032621 -0.042224
1.79617 8.43008 12.17395 0.008658 -0.035238 -0.040126
2.67365 5.63953 8.39714 0.098006 0.027115 -0.148382
0.25361 6.27231 7.66067 -0.049123 0.064282 -0.158602
9.01922 5.25409 15.90806 -0.203899 0.057812 -0.021315
5.41072 9.63904 2.44869 0.008793 -0.006657 -0.018433
5.58200 0.79556 10.34351 0.091882 -0.027633 0.167250
7.93904 1.91280 6.00913 -0.033942 0.058508 -0.038894
7.63707 1.95163 13.02481 0.035865 0.003648 0.011669
6.31234 2.32119 2.53686 -0.017020 0.009722 -0.016669
6.39338 3.17739 9.61049 0.087773 -0.094064 0.108715
8.53974 4.34863 6.64330 -0.017137 -0.126359 -0.110304
8.96527 4.17679 13.72532 0.016592 0.024604 0.063882
9.47558 3.22251 4.35528 0.086064 -0.021802 -0.066908
9.19630 3.19497 11.41241 1.088857 -0.321303 -1.791047
6.95325 3.96298 4.55802 -0.074608 0.021590 -0.049187
6.85368 4.24961 12.05247 0.031913 0.008553 -0.017991
7.36775 0.96360 8.43014 -0.052960 0.012346 0.000878
6.50939 0.94492 15.25140 -0.182549 0.273717 0.063769
4.92637 1.82554 7.91693 0.033871 0.007113 0.003367
3.82683 1.44445 15.51841 0.257437 0.051256 0.026293
5.37401 4.77851 2.47698 -0.005540 0.013438 -0.043233
5.70209 5.65574 10.26315 -0.173082 0.103344 -0.412383
8.02405 6.79255 5.89061 -0.039219 0.072118 -0.075280
8.12416 7.00122 13.71551 0.056626 -0.102063 0.188026
6.35244 7.18407 2.51896 0.009190 0.002697 -0.017343
6.29235 8.10836 9.62738 0.000568 0.085904 -0.128023
8.64195 9.21814 6.59683 0.007162 -0.067693 -0.059439
8.63626 9.53210 13.90540 0.006227 0.031051 -0.004306
9.57290 8.14634 4.28435 0.095405 -0.019543 -0.053490
9.10077 8.08767 11.38626 -0.726323 0.351664 1.646046
7.05564 8.87635 4.48975 -0.089543 0.049830 -0.067398
6.73075 8.83941 12.16315 0.024442 0.010897 -0.017623
7.53745 6.07474 8.42896 0.012130 -0.017936 -0.085433
6.49074 5.63565 15.30062 -0.179226 0.216637 0.877910
5.04257 6.65376 7.83014 -0.031588 0.017876 -0.125276
4.00263 5.91301 15.96207 0.553896 -0.963457 -1.421744
5.46281 3.35849 16.26418 -0.490539 0.701546 -0.041576
5.28088 2.62879 13.66489 -0.017918 -0.116805 0.117984
8.08470 7.59782 16.37409 -0.033931 -0.099036 -0.071186
1.18255 3.56560 15.76872 -0.055852 -0.016118 -0.015152
1.63759 6.29361 14.67319 0.296282 -0.009892 0.304004
6.64249 4.76109 17.91861 -0.702261 0.794671 -0.319317
4.27550 6.17074 18.13498 0.436397 -0.881600 -0.195337
0.97890 1.10553 2.51757 0.002301 -0.017935 -0.006616
1.91994 2.91559 1.70414 0.009961 -0.015590 -0.000161
0.90863 5.97807 2.57133 0.007128 0.002871 -0.001139
2.02044 7.69333 1.66475 0.002689 -0.011552 0.013111
5.74587 0.83143 2.53578 0.004448 -0.013590 -0.021351
6.68857 2.58671 1.68167 0.005038 -0.010989 0.003015
5.74850 5.70069 2.54215 0.013666 0.012933 -0.001314
6.74205 7.43679 1.66582 0.010439 -0.016748 0.009811
5.99261 2.22288 13.12172 -0.036565 -0.028609 -0.010402
0.79497 0.14406 14.50235 -0.067549 -0.032573 -0.014370
7.48374 8.35794 16.28073 0.053684 -0.049191 -0.013951
1.44664 2.62248 15.80499 0.013205 0.012593 -0.019558
1.15169 5.97944 15.45824 0.000796 0.024643 0.047280
7.55808 5.11845 18.00260 -0.802068 0.092352 -0.470675
4.84304 5.93563 18.85562 0.530838 0.226667 0.857148
3.85145 6.39621 17.17819 0.262946 -0.317033 -0.256930
-----------------------------------------------------------------------------------
total drift: 0.026975 0.042290 0.029680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.3679980604 eV
energy without entropy= -844.4135828089 energy(sigma->0) = -844.38319298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.983 0.504 2.114
5 0.623 0.996 0.529 2.149
6 0.619 0.975 0.509 2.104
7 0.603 0.918 0.465 1.987
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.514 2.111
10 0.622 0.948 0.466 2.036
11 0.627 0.984 0.505 2.116
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.509 2.102
14 0.624 0.989 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.124
17 0.620 0.951 0.475 2.046
18 0.629 0.983 0.501 2.113
19 0.623 0.988 0.520 2.130
20 0.618 0.982 0.520 2.119
21 0.636 1.033 0.558 2.227
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.134
24 0.616 0.924 0.448 1.989
25 0.629 0.983 0.501 2.113
26 0.615 0.966 0.503 2.084
27 0.618 0.981 0.519 2.117
28 0.601 0.898 0.438 1.936
29 0.623 0.954 0.472 2.049
30 0.622 0.955 0.476 2.052
31 0.588 0.781 0.336 1.704
32 1.239 2.974 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.974 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.995 0.005 4.233
39 1.235 2.997 0.006 4.237
40 1.235 2.989 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.246
44 1.235 2.991 0.006 4.231
45 1.240 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.973 0.009 4.221
49 1.232 2.999 0.005 4.236
50 1.235 2.987 0.006 4.227
51 1.237 2.984 0.006 4.227
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.992 0.005 4.230
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.230
57 1.232 3.002 0.005 4.240
58 1.233 2.991 0.005 4.230
59 1.234 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.195
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.991 0.007 4.241
67 1.238 2.972 0.010 4.220
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.239
72 1.233 3.022 0.006 4.261
73 1.232 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.947 0.007 4.195
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.241
81 1.235 2.993 0.006 4.234
82 1.229 2.969 0.004 4.202
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.998 0.005 4.235
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.243
92 1.243 2.945 0.006 4.194
93 1.231 3.007 0.005 4.242
94 1.244 2.911 0.005 4.160
95 1.230 2.967 0.004 4.201
96 1.246 2.978 0.010 4.234
97 1.244 2.951 0.011 4.206
98 1.246 2.957 0.011 4.214
99 1.245 2.956 0.011 4.212
100 1.243 2.917 0.009 4.169
101 1.225 2.979 0.008 4.212
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 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.147 0.005 0.000 0.153
116 0.152 0.007 0.001 0.159
117 0.112 0.006 0.000 0.119
--------------------------------------------------
tot 108.03 238.91 15.90 362.83
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1167.946
User time (sec): 861.293
System time (sec): 306.653
Elapsed time (sec): 1169.729
Maximum memory used (kb): 958108.
Average memory used (kb): N/A
Minor page faults: 446408
Major page faults: 0
Voluntary context switches: 43222