./iterations/neb0_image05_iter50_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 12:52:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.590 0.617- 39 1.61 94 1.63 99 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.652- 92 1.62 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.222 0.650- 95 1.61 78 1.62 96 1.66 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.71 94 1.77 101 2.02
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 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.66
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 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 0.185 0.862 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.680- 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 0.783 0.201 0.556- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.584 0.656- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.421 0.596 0.676- 10 1.63 31 1.77
95 0.550 0.350 0.694- 30 1.61 31 1.65
96 0.541 0.271 0.582- 110 0.98 30 1.66
97 0.832 0.781 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.648 0.631- 114 0.97 10 1.64
100 0.670 0.508 0.766- 115 0.97 31 1.71
101 0.444 0.586 0.770- 116 0.98 117 1.00 31 2.02
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.766 0.531 0.761- 100 0.97
116 0.496 0.634 0.800- 101 0.98
117 0.409 0.652 0.741- 101 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.302204630 0.087827890 0.608886050
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343262390 0.346667530 0.535993320
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332273070 0.590087930 0.617230520
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344209220 0.838754900 0.539265770
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811825820 0.123686670 0.617273820
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836010700 0.353684220 0.535961630
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815224170 0.657322450 0.651939830
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838735500 0.856555630 0.544875630
0.964472630 0.387298250 0.650694330
0.538869310 0.221991560 0.650098560
0.566189490 0.515208050 0.706685130
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301474440 0.186243790 0.552135160
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356523360 0.435719870 0.594510850
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195908830 0.406751190 0.513541250
0.264636230 0.071637870 0.356300840
0.150385320 0.071739470 0.637098130
0.011309780 0.146078830 0.336132900
0.896088140 0.231269280 0.658657470
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382008380 0.688825930 0.564353110
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375064500 0.944484980 0.591405700
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184995500 0.862476000 0.519544400
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922234300 0.537910020 0.679503320
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783481760 0.201132090 0.556172610
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920911880 0.428999260 0.585835790
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703719460 0.436504470 0.514362090
0.756106810 0.098888730 0.359836870
0.666187450 0.106039200 0.652478190
0.505562790 0.187344010 0.337930610
0.392287990 0.148350950 0.662477360
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834835740 0.718535320 0.585911180
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.883089200 0.979121480 0.594455030
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690743140 0.906964510 0.519169820
0.773522520 0.623413830 0.359786520
0.665895080 0.583657950 0.655715620
0.517488120 0.682834440 0.334225970
0.421394620 0.595993620 0.676308610
0.549708280 0.349567000 0.693691110
0.540686040 0.270629770 0.582402770
0.831508150 0.780967080 0.699548100
0.120660120 0.366481960 0.673010430
0.177953910 0.648296430 0.630623070
0.670056880 0.508362550 0.765586960
0.443793650 0.585744400 0.770053530
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
0.614257220 0.226444930 0.560261150
0.080680320 0.014727330 0.618929120
0.769342840 0.858301030 0.694923530
0.148352990 0.269939990 0.674318530
0.121260740 0.612578000 0.661446570
0.766410030 0.530640430 0.760788230
0.495558650 0.633526490 0.799717110
0.409063470 0.651666960 0.740569500
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
0.30220463 0.08782789 0.60888605
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34326239 0.34666753 0.53599332
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33227307 0.59008793 0.61723052
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34420922 0.83875490 0.53926577
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81182582 0.12368667 0.61727382
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83601070 0.35368422 0.53596163
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81522417 0.65732245 0.65193983
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83873550 0.85655563 0.54487563
0.96447263 0.38729825 0.65069433
0.53886931 0.22199156 0.65009856
0.56618949 0.51520805 0.70668513
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30147444 0.18624379 0.55213516
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35652336 0.43571987 0.59451085
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19590883 0.40675119 0.51354125
0.26463623 0.07163787 0.35630084
0.15038532 0.07173947 0.63709813
0.01130978 0.14607883 0.33613290
0.89608814 0.23126928 0.65865747
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38200838 0.68882593 0.56435311
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37506450 0.94448498 0.59140570
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18499550 0.86247600 0.51954440
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92223430 0.53791002 0.67950332
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78348176 0.20113209 0.55617261
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92091188 0.42899926 0.58583579
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70371946 0.43650447 0.51436209
0.75610681 0.09888873 0.35983687
0.66618745 0.10603920 0.65247819
0.50556279 0.18734401 0.33793061
0.39228799 0.14835095 0.66247736
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83483574 0.71853532 0.58591118
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88308920 0.97912148 0.59445503
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69074314 0.90696451 0.51916982
0.77352252 0.62341383 0.35978652
0.66589508 0.58365795 0.65571562
0.51748812 0.68283444 0.33422597
0.42139462 0.59599362 0.67630861
0.54970828 0.34956700 0.69369111
0.54068604 0.27062977 0.58240277
0.83150815 0.78096708 0.69954810
0.12066012 0.36648196 0.67301043
0.17795391 0.64829643 0.63062307
0.67005688 0.50836255 0.76558696
0.44379365 0.58574440 0.77005353
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
0.61425722 0.22644493 0.56026115
0.08068032 0.01472733 0.61892912
0.76934284 0.85830103 0.69492353
0.14835299 0.26993999 0.67431853
0.12126074 0.61257800 0.66144657
0.76641003 0.53064043 0.76078823
0.49555865 0.63352649 0.79971711
0.40906347 0.65166696 0.74056950
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94477862 0.85582307 14.26478754
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34485857 3.37803935 12.55707998
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23777512 5.75000562 14.46027911
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35408479 8.17309615 12.63374589
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91069057 1.20524249 14.46129353
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14635578 3.44641222 12.55633756
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94380518 6.40516030 15.27343772
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17290711 8.34655216 12.76517190
9.39812994 3.77395808 15.24425854
5.25091499 2.16315680 15.23030103
5.51713157 5.02035211 16.55599309
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93766342 1.81481909 12.93524585
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47407771 4.24579384 13.92800995
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90899833 3.96351376 12.03108007
2.57870011 0.69806233 8.34730206
1.46540268 0.69905235 14.92573112
0.11020612 1.42343886 7.87481402
8.73176958 2.25356187 15.43081644
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72241190 6.71214029 13.22148407
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65474851 9.20336388 13.85526349
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80265535 8.40424214 12.17171995
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98654613 5.24156737 15.91918634
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63449698 1.95989545 13.02983393
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97366005 4.18030607 13.72477342
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85726761 4.25343924 12.05031045
7.36774671 0.96360343 8.43014304
6.49154369 1.03327990 15.28605024
4.92636561 1.82553998 7.91693019
3.82257971 1.44557913 15.52030760
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13490660 7.00163809 13.72653963
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60510375 9.54087302 13.92670222
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73082219 8.83775241 12.16294441
7.53745096 6.07474385 8.42896346
6.48869475 5.68734984 15.36189572
5.04256984 6.65375729 7.83013907
4.10620402 5.80755255 15.84434170
5.35653339 3.40629271 16.25157334
5.26861779 2.63710308 13.64434573
8.10248150 7.60999314 16.38878903
1.17575082 3.57111749 15.76707299
1.73403984 6.31720787 14.77403548
6.52924866 4.95364736 17.93592631
4.32446734 5.70768087 18.04056768
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
5.98551891 2.20655186 13.12561894
0.78617486 0.14350782 14.50007337
7.49672282 8.36355989 16.28044609
1.44559901 2.63038164 15.79771874
1.18160345 5.96915606 15.49615858
7.46814458 5.17073015 17.82350320
4.82888206 6.17328485 18.73551654
3.98604535 6.35005139 17.34982526
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1365 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227884E+04 (-0.2387583E+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 = 46135.76748171
-Hartree energ DENC = -76243.33572259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32435591
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01328444
eigenvalues EBANDS = -1937.94533906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.88397680 eV
energy without entropy = 4227.87069236 energy(sigma->0) = 4227.87954866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656149E+04 (-0.4560669E+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 = 46135.76748171
-Hartree energ DENC = -76243.33572259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32435591
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01754500
eigenvalues EBANDS = -6594.09863447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.26505804 eV
energy without entropy = -428.28260304 energy(sigma->0) = -428.27090637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139430E+03 (-0.5116782E+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 = 46135.76748171
-Hartree energ DENC = -76243.33572259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32435591
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01563234
eigenvalues EBANDS = -7108.03967474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.20801098 eV
energy without entropy = -942.22364331 energy(sigma->0) = -942.21322175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231155E+02 (-0.1226473E+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 = 46135.76748171
-Hartree energ DENC = -76243.33572259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32435591
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01519692
eigenvalues EBANDS = -7120.35079400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.51956565 eV
energy without entropy = -954.53476257 energy(sigma->0) = -954.52463129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4048224E+00 (-0.4042744E+00)
number of electron 560.0000016 magnetization
augmentation part 51.8883644 magnetization
Broyden mixing:
rms(total) = 0.81104E+01 rms(broyden)= 0.81049E+01
rms(prec ) = 0.84226E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -76243.33572259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32435591
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01508064
eigenvalues EBANDS = -7120.75550011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.92438805 eV
energy without entropy = -954.93946868 energy(sigma->0) = -954.92941493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080114E+03 (-0.4697866E+02)
number of electron 560.0000014 magnetization
augmentation part 42.2528763 magnetization
Broyden mixing:
rms(total) = 0.37465E+01 rms(broyden)= 0.37442E+01
rms(prec ) = 0.37798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -77558.78085748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07166020
PAW double counting = 45826.79403047 -45430.11744475
entropy T*S EENTRO = 0.01319623
eigenvalues EBANDS = -5757.37817569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91293833 eV
energy without entropy = -846.92613455 energy(sigma->0) = -846.91733707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4995481E+00 (-0.1459130E+01)
number of electron 560.0000013 magnetization
augmentation part 41.5644616 magnetization
Broyden mixing:
rms(total) = 0.14562E+01 rms(broyden)= 0.14559E+01
rms(prec ) = 0.14851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -77778.45196679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19366820
PAW double counting = 65345.71273112 -64948.70463865
entropy T*S EENTRO = 0.01462095
eigenvalues EBANDS = -5548.66245774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41339020 eV
energy without entropy = -846.42801115 energy(sigma->0) = -846.41826385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3846162E+00 (-0.9889052E-01)
number of electron 560.0000013 magnetization
augmentation part 41.7813580 magnetization
Broyden mixing:
rms(total) = 0.59683E+00 rms(broyden)= 0.59680E+00
rms(prec ) = 0.61577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0842 1.0842 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -77886.67137376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10868893
PAW double counting = 75228.35153192 -74831.38160265
entropy T*S EENTRO = 0.02958815
eigenvalues EBANDS = -5443.95025931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02877402 eV
energy without entropy = -846.05836218 energy(sigma->0) = -846.03863674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.8520575E-01 (-0.4528431E-01)
number of electron 560.0000014 magnetization
augmentation part 41.7051112 magnetization
Broyden mixing:
rms(total) = 0.12599E+00 rms(broyden)= 0.12563E+00
rms(prec ) = 0.14090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.5089 1.1052 1.1052 0.6970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78028.85529609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04832904
PAW double counting = 83091.10449568 -82694.69325566
entropy T*S EENTRO = 0.04801792
eigenvalues EBANDS = -5307.08051187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94356827 eV
energy without entropy = -845.99158619 energy(sigma->0) = -845.95957424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1514538E-01 (-0.8698838E-02)
number of electron 560.0000014 magnetization
augmentation part 41.6817344 magnetization
Broyden mixing:
rms(total) = 0.95318E-01 rms(broyden)= 0.94545E-01
rms(prec ) = 0.11140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.5368 1.5610 1.0344 1.0344 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78044.26384004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35575767
PAW double counting = 82852.47499048 -82456.04320779
entropy T*S EENTRO = 0.04997781
eigenvalues EBANDS = -5291.98675372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92842289 eV
energy without entropy = -845.97840070 energy(sigma->0) = -845.94508216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1178153E-01 (-0.1904538E-02)
number of electron 560.0000011 magnetization
augmentation part 41.6726557 magnetization
Broyden mixing:
rms(total) = 0.89257E-01 rms(broyden)= 0.88485E-01
rms(prec ) = 0.10173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
2.5408 1.6875 1.0362 1.0362 0.4386 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78069.32293136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69111779
PAW double counting = 82540.58109281 -82144.08242820
entropy T*S EENTRO = 0.06782762
eigenvalues EBANDS = -5267.33597272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91664135 eV
energy without entropy = -845.98446898 energy(sigma->0) = -845.93925056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1013175E-01 (-0.1187235E-02)
number of electron 560.0000013 magnetization
augmentation part 41.6721849 magnetization
Broyden mixing:
rms(total) = 0.39782E-01 rms(broyden)= 0.39432E-01
rms(prec ) = 0.53176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
2.5652 1.9917 1.0323 1.0323 0.7646 0.5345 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78074.76243962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75121691
PAW double counting = 82436.79987522 -82040.27135200
entropy T*S EENTRO = 0.07129939
eigenvalues EBANDS = -5261.97976221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90650961 eV
energy without entropy = -845.97780899 energy(sigma->0) = -845.93027607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1166386E-01 (-0.5106154E-03)
number of electron 560.0000012 magnetization
augmentation part 41.6757132 magnetization
Broyden mixing:
rms(total) = 0.43373E-01 rms(broyden)= 0.43222E-01
rms(prec ) = 0.62264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
2.5589 1.9976 1.0329 1.0329 0.6353 0.6353 0.3073 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78089.20818753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83817239
PAW double counting = 82262.71703220 -81866.12736180
entropy T*S EENTRO = 0.09978848
eigenvalues EBANDS = -5247.69894218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89484575 eV
energy without entropy = -845.99463423 energy(sigma->0) = -845.92810857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5597752E-03 (-0.4772050E-03)
number of electron 560.0000012 magnetization
augmentation part 41.6763178 magnetization
Broyden mixing:
rms(total) = 0.39545E-01 rms(broyden)= 0.39540E-01
rms(prec ) = 0.58450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
2.5622 2.0646 1.0399 1.0399 0.7144 0.7144 0.4173 0.2643 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78089.13941368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83830504
PAW double counting = 82262.87388256 -81866.28422380
entropy T*S EENTRO = 0.09779185
eigenvalues EBANDS = -5247.76640020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89540552 eV
energy without entropy = -845.99319737 energy(sigma->0) = -845.92800281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6816299E-03 (-0.9706813E-04)
number of electron 560.0000012 magnetization
augmentation part 41.6750793 magnetization
Broyden mixing:
rms(total) = 0.41548E-01 rms(broyden)= 0.41548E-01
rms(prec ) = 0.59652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.5747 2.1109 0.9740 0.9740 1.0500 1.0500 0.8713 0.4213 0.4733 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78090.59806067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85734266
PAW double counting = 82251.29681138 -81854.70141791
entropy T*S EENTRO = 0.09769266
eigenvalues EBANDS = -5246.33174470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89472389 eV
energy without entropy = -845.99241655 energy(sigma->0) = -845.92728811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.1499908E-01 (-0.6454982E-02)
number of electron 560.0000012 magnetization
augmentation part 41.6706659 magnetization
Broyden mixing:
rms(total) = 0.90020E-01 rms(broyden)= 0.89966E-01
rms(prec ) = 0.97100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
2.5924 2.1236 0.9282 0.9282 1.0607 1.0607 0.9979 0.9979 0.4701 0.4688
0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78101.58190664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94699629
PAW double counting = 82222.07333605 -81825.41193487
entropy T*S EENTRO = 0.07589083
eigenvalues EBANDS = -5235.49675734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90972297 eV
energy without entropy = -845.98561380 energy(sigma->0) = -845.93501991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6373306E-03 (-0.4942174E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6738323 magnetization
Broyden mixing:
rms(total) = 0.83227E-01 rms(broyden)= 0.83214E-01
rms(prec ) = 0.88522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
2.6527 2.3749 1.0289 1.0289 1.0746 1.0746 1.0607 1.0607 0.8755 0.4833
0.4707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78108.60707060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97166473
PAW double counting = 82194.84057248 -81798.16329994
entropy T*S EENTRO = 0.06832984
eigenvalues EBANDS = -5228.50393485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90908564 eV
energy without entropy = -845.97741548 energy(sigma->0) = -845.93186225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) :-0.1317943E-02 (-0.9527630E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6738065 magnetization
Broyden mixing:
rms(total) = 0.77102E-01 rms(broyden)= 0.77090E-01
rms(prec ) = 0.81094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
2.8313 2.5325 1.2863 1.2863 1.1080 1.1080 0.9412 0.9412 0.8860 0.8860
0.4852 0.4707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78116.55529869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01260896
PAW double counting = 82160.87103430 -81764.18824546
entropy T*S EENTRO = 0.06017325
eigenvalues EBANDS = -5220.59532865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91040358 eV
energy without entropy = -845.97057684 energy(sigma->0) = -845.93046133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1765888E-02 (-0.2132441E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6748061 magnetization
Broyden mixing:
rms(total) = 0.60073E-01 rms(broyden)= 0.60066E-01
rms(prec ) = 0.63207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
2.7243 2.5616 1.7372 1.7372 0.4855 0.9507 0.9507 1.1482 1.1482 0.9683
0.9683 0.8366 0.4708 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78123.35599563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03141693
PAW double counting = 82128.96748851 -81732.28650884
entropy T*S EENTRO = 0.05508058
eigenvalues EBANDS = -5213.80477194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90863770 eV
energy without entropy = -845.96371828 energy(sigma->0) = -845.92699789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.5783511E-03 (-0.6586774E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6764033 magnetization
Broyden mixing:
rms(total) = 0.29407E-01 rms(broyden)= 0.29388E-01
rms(prec ) = 0.31664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
3.3816 2.5273 1.7772 1.7772 0.4855 1.7030 0.9551 0.9551 0.9705 0.9705
0.9844 0.9684 0.9684 0.4709 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78132.35898546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03773038
PAW double counting = 82135.59230904 -81738.92950140
entropy T*S EENTRO = 0.05153547
eigenvalues EBANDS = -5204.78580008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90805934 eV
energy without entropy = -845.95959481 energy(sigma->0) = -845.92523783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.5283655E-02 (-0.3012233E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6756754 magnetization
Broyden mixing:
rms(total) = 0.27581E-01 rms(broyden)= 0.27567E-01
rms(prec ) = 0.29660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
3.6270 2.5683 1.7622 1.7622 1.7030 1.7030 0.4855 0.9636 0.9636 1.0842
1.0842 0.8240 0.8320 0.8320 0.4709 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78142.23066052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07304070
PAW double counting = 82150.23653120 -81753.57408889
entropy T*S EENTRO = 0.04990219
eigenvalues EBANDS = -5194.95272038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91334300 eV
energy without entropy = -845.96324519 energy(sigma->0) = -845.92997706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.4944063E-02 (-0.5709972E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6738758 magnetization
Broyden mixing:
rms(total) = 0.38337E-01 rms(broyden)= 0.38332E-01
rms(prec ) = 0.40959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
3.8170 2.5670 1.6973 1.6973 1.7404 1.7404 0.4855 0.9558 0.9558 1.0860
1.0860 0.8389 0.8114 0.8114 0.4709 0.2707 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78145.93191513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08210397
PAW double counting = 82163.73515953 -81767.07292059
entropy T*S EENTRO = 0.04951083
eigenvalues EBANDS = -5191.26487836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91828706 eV
energy without entropy = -845.96779789 energy(sigma->0) = -845.93479067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1345510E-02 (-0.3390982E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6747572 magnetization
Broyden mixing:
rms(total) = 0.43178E-01 rms(broyden)= 0.43177E-01
rms(prec ) = 0.45949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
3.8189 2.5781 1.7021 1.7021 1.7226 1.7226 0.4855 0.9555 0.9555 1.0895
1.0895 0.8285 0.8221 0.8221 0.4709 0.2707 0.2841 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78146.90907005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08169677
PAW double counting = 82165.51690577 -81768.85501518
entropy T*S EENTRO = 0.04931329
eigenvalues EBANDS = -5190.28811587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91963257 eV
energy without entropy = -845.96894586 energy(sigma->0) = -845.93607033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5507491E-04 (-0.3974146E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6746418 magnetization
Broyden mixing:
rms(total) = 0.45152E-01 rms(broyden)= 0.45152E-01
rms(prec ) = 0.47928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
3.9754 2.5528 1.6987 1.6987 1.7345 1.7345 0.4855 0.9602 0.9602 1.0837
1.0837 0.8442 0.8094 0.8094 0.4709 0.2707 0.3424 0.3424 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78146.91562424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08170749
PAW double counting = 82165.52535026 -81768.86340316
entropy T*S EENTRO = 0.04930545
eigenvalues EBANDS = -5190.28167613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91968765 eV
energy without entropy = -845.96899310 energy(sigma->0) = -845.93612280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) : 0.1063420E-04 (-0.2623174E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6746849 magnetization
Broyden mixing:
rms(total) = 0.46005E-01 rms(broyden)= 0.46005E-01
rms(prec ) = 0.48768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
3.9339 2.5436 1.7293 1.7293 1.8337 0.4855 1.5113 0.9798 0.9798 1.0908
1.0908 0.8494 0.8029 0.8029 0.4709 0.2707 0.5747 0.5747 0.3772 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.11510123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08444018
PAW double counting = 82165.11246920 -81768.45194341
entropy T*S EENTRO = 0.04936738
eigenvalues EBANDS = -5190.08356184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91967701 eV
energy without entropy = -845.96904440 energy(sigma->0) = -845.93613281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.5425174E-03 (-0.1816616E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6746542 magnetization
Broyden mixing:
rms(total) = 0.45838E-01 rms(broyden)= 0.45838E-01
rms(prec ) = 0.48705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
3.8720 2.5438 1.9372 1.9372 1.9145 1.4074 1.4074 0.4855 1.4302 0.9566
0.9566 1.0778 1.0778 0.8508 0.8480 0.8480 0.2707 0.4709 0.5859 0.3992
0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.16791376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08214230
PAW double counting = 82170.15083846 -81773.48735717
entropy T*S EENTRO = 0.04921295
eigenvalues EBANDS = -5190.03179500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92021953 eV
energy without entropy = -845.96943248 energy(sigma->0) = -845.93662385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) :-0.1359714E-02 (-0.2600798E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6746122 magnetization
Broyden mixing:
rms(total) = 0.46616E-01 rms(broyden)= 0.46616E-01
rms(prec ) = 0.49783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
4.3255 2.5684 1.9878 1.9878 1.9845 1.0574 1.4088 1.4088 0.4855 0.9449
0.9449 1.2560 1.0603 1.0603 0.8471 0.8471 0.8256 0.4709 0.2707 0.6330
0.3888 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.32309640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08048118
PAW double counting = 82178.10356580 -81781.43513752
entropy T*S EENTRO = 0.04890938
eigenvalues EBANDS = -5189.88095437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92157924 eV
energy without entropy = -845.97048862 energy(sigma->0) = -845.93788237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1982208E-02 (-0.3235354E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6756998 magnetization
Broyden mixing:
rms(total) = 0.43031E-01 rms(broyden)= 0.43030E-01
rms(prec ) = 0.45731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
5.1649 4.1095 2.5685 2.2415 1.8811 1.8811 1.5359 1.5359 0.4855 0.9380
0.9380 1.1011 1.1011 1.0250 0.8934 0.8934 0.7653 0.2707 0.6886 0.4709
0.5321 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.77679814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06964111
PAW double counting = 82171.31870139 -81774.65286307
entropy T*S EENTRO = 0.04911804
eigenvalues EBANDS = -5189.41204905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91959704 eV
energy without entropy = -845.96871507 energy(sigma->0) = -845.93596971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) : 0.6679944E-02 (-0.8624150E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6782949 magnetization
Broyden mixing:
rms(total) = 0.42269E-01 rms(broyden)= 0.42259E-01
rms(prec ) = 0.43319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
4.8523 5.3334 2.5516 2.4524 1.9304 1.9304 1.5352 1.5352 0.4855 0.9336
0.9336 1.0940 1.0940 0.9266 0.9266 0.8748 0.8748 0.2707 0.4709 0.6450
0.6131 0.6131 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.98695474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06788339
PAW double counting = 82125.83443876 -81729.19865229
entropy T*S EENTRO = 0.05601046
eigenvalues EBANDS = -5189.17029537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91291709 eV
energy without entropy = -845.96892755 energy(sigma->0) = -845.93158724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1182723E-02 (-0.1328445E-02)
number of electron 560.0000013 magnetization
augmentation part 41.6773129 magnetization
Broyden mixing:
rms(total) = 0.44773E-01 rms(broyden)= 0.44768E-01
rms(prec ) = 0.45604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
4.9682 5.2879 2.5410 2.4140 1.9733 1.9733 1.5137 1.5137 0.4855 0.9331
0.9331 1.0698 1.0698 0.9662 0.9662 0.8578 0.8578 0.2707 0.4709 0.6478
0.6019 0.6019 0.3870 0.3870 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.89473223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07292641
PAW double counting = 82132.17758566 -81735.54247570
entropy T*S EENTRO = 0.05937553
eigenvalues EBANDS = -5189.27143219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91409981 eV
energy without entropy = -845.97347535 energy(sigma->0) = -845.93389166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2812247E-03 (-0.1086478E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6772415 magnetization
Broyden mixing:
rms(total) = 0.41928E-01 rms(broyden)= 0.41928E-01
rms(prec ) = 0.42725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
5.0286 5.2887 2.5681 2.3692 1.9739 1.9739 1.5068 1.5068 0.4855 0.9317
0.9317 1.0561 1.0561 0.9918 0.9918 0.8410 0.8410 0.2707 0.4709 0.6434
0.6057 0.6057 0.3870 0.3870 0.2965 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.68583278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07177833
PAW double counting = 82133.82363287 -81737.18622968
entropy T*S EENTRO = 0.05911608
eigenvalues EBANDS = -5189.48149855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91438104 eV
energy without entropy = -845.97349712 energy(sigma->0) = -845.93408640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2786145E-03 (-0.1531398E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6771159 magnetization
Broyden mixing:
rms(total) = 0.43821E-01 rms(broyden)= 0.43821E-01
rms(prec ) = 0.44689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
5.7128 5.0830 2.6603 2.3922 1.8812 1.8812 0.4855 1.3292 1.3292 1.0631
1.0631 1.1257 1.1257 0.9373 0.9373 1.0067 0.8730 0.8730 0.7635 0.6865
0.6600 0.6600 0.2707 0.3867 0.3867 0.4709 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.59601374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07164030
PAW double counting = 82134.96106707 -81738.32288727
entropy T*S EENTRO = 0.05884266
eigenvalues EBANDS = -5189.57196136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91465965 eV
energy without entropy = -845.97350231 energy(sigma->0) = -845.93427387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.9877491E-03 (-0.4550610E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6765372 magnetization
Broyden mixing:
rms(total) = 0.46597E-01 rms(broyden)= 0.46597E-01
rms(prec ) = 0.47665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
6.1537 5.5717 2.6912 2.1738 2.1738 2.3896 1.3799 1.3799 0.4855 1.2185
1.2185 1.3115 0.9531 0.9531 1.1067 1.1067 0.3867 0.3867 0.8782 0.7906
0.7906 0.2707 0.6660 0.6660 0.5828 0.5828 0.4709 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.07714444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07432414
PAW double counting = 82139.28758190 -81742.65062954
entropy T*S EENTRO = 0.05833808
eigenvalues EBANDS = -5189.09277025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91564740 eV
energy without entropy = -845.97398549 energy(sigma->0) = -845.93509343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.5258470E-04 (-0.1315094E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6767080 magnetization
Broyden mixing:
rms(total) = 0.51805E-01 rms(broyden)= 0.51801E-01
rms(prec ) = 0.53357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
6.3343 5.8197 2.6701 2.4300 2.4300 2.2886 1.4309 1.4309 1.6007 0.4855
1.2153 1.2153 0.9464 0.9464 1.0739 1.0739 0.3867 0.3867 0.9258 0.6246
0.6246 0.2707 0.7601 0.7601 0.6472 0.5970 0.5970 0.4709 0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.00461929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06890658
PAW double counting = 82142.63462124 -81745.99656650
entropy T*S EENTRO = 0.06448755
eigenvalues EBANDS = -5189.16707710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91559482 eV
energy without entropy = -845.98008237 energy(sigma->0) = -845.93709067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) : 0.1024386E-02 ( 0.3289226E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6767660 magnetization
Broyden mixing:
rms(total) = 0.60068E-01 rms(broyden)= 0.60055E-01
rms(prec ) = 0.62943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
6.5628 5.4388 2.7523 2.4154 2.0940 2.0940 1.4144 1.4144 1.5306 1.5306
0.4855 0.7108 0.9424 0.9424 1.1430 1.1430 0.9408 0.9408 0.9060 0.6611
0.6611 0.7890 0.7491 0.6506 0.6506 0.2707 0.3867 0.3867 0.4709 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78147.54346937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06606267
PAW double counting = 82142.58328612 -81745.94321526
entropy T*S EENTRO = 0.07411154
eigenvalues EBANDS = -5189.63599883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91457043 eV
energy without entropy = -845.98868197 energy(sigma->0) = -845.93927428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.1352424E-02 ( 0.3997816E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6769011 magnetization
Broyden mixing:
rms(total) = 0.45771E-01 rms(broyden)= 0.45754E-01
rms(prec ) = 0.47023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
6.5048 5.4439 2.7377 2.4359 2.1421 2.1421 1.4154 1.4154 1.5497 1.5497
0.4855 0.7328 0.9425 0.9425 1.1179 1.1179 0.9535 0.9535 0.3867 0.3867
0.6632 0.6632 0.8323 0.8323 0.7457 0.6479 0.6479 0.2707 0.4709 0.4881
0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.13988732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06305240
PAW double counting = 82152.72224068 -81756.07748047
entropy T*S EENTRO = 0.06104328
eigenvalues EBANDS = -5189.02954413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91592286 eV
energy without entropy = -845.97696614 energy(sigma->0) = -845.93627062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8604045E-04 (-0.1904459E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6775770 magnetization
Broyden mixing:
rms(total) = 0.44820E-01 rms(broyden)= 0.44820E-01
rms(prec ) = 0.46145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
6.5631 5.4601 2.6897 2.4015 2.1409 2.1409 1.7492 1.4147 1.4147 1.2879
1.2879 0.9435 0.9435 0.9788 0.9788 0.9366 0.9366 0.6615 0.6615 0.7640
0.7640 0.6782 0.6782 0.2707 0.3867 0.3867 0.4855 0.5631 0.4733 0.4709
0.4830 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.16449156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06277230
PAW double counting = 82153.77706248 -81757.13206763
entropy T*S EENTRO = 0.06175170
eigenvalues EBANDS = -5189.00551681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91583682 eV
energy without entropy = -845.97758851 energy(sigma->0) = -845.93642072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.1345446E-03 (-0.1722242E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6776639 magnetization
Broyden mixing:
rms(total) = 0.45670E-01 rms(broyden)= 0.45670E-01
rms(prec ) = 0.47021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
6.5854 5.4469 2.6690 2.4601 2.1161 2.1161 1.8547 1.4053 1.4053 0.4855
0.8059 0.8059 1.2493 1.2493 0.9444 0.9444 0.9856 0.9856 0.9484 0.9484
0.6613 0.6613 0.7740 0.7685 0.6774 0.6774 0.2707 0.3867 0.3867 0.4709
0.4863 0.3747 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.14074233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06198308
PAW double counting = 82153.06009908 -81756.41521517
entropy T*S EENTRO = 0.06188109
eigenvalues EBANDS = -5189.02862980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91597136 eV
energy without entropy = -845.97785245 energy(sigma->0) = -845.93659839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1386215E-03 (-0.1058263E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6777042 magnetization
Broyden mixing:
rms(total) = 0.46509E-01 rms(broyden)= 0.46509E-01
rms(prec ) = 0.47866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
6.5216 5.3809 2.7269 2.3605 2.0962 2.0962 1.9890 1.4202 1.4202 0.9065
0.4855 0.7831 0.7831 1.2737 1.2737 0.9432 0.9432 1.0147 1.0147 0.9446
0.9446 0.3867 0.3867 0.6597 0.6597 0.7623 0.7196 0.6771 0.6771 0.2707
0.4709 0.4885 0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.13360783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06184166
PAW double counting = 82152.90001761 -81756.25535176
entropy T*S EENTRO = 0.06166749
eigenvalues EBANDS = -5189.03532985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91610998 eV
energy without entropy = -845.97777747 energy(sigma->0) = -845.93666581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2521728E-03 (-0.1640191E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6777266 magnetization
Broyden mixing:
rms(total) = 0.38313E-01 rms(broyden)= 0.38312E-01
rms(prec ) = 0.39508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
6.4475 5.3389 2.7054 2.2721 2.0726 2.0726 1.9261 1.2909 1.2909 1.0259
1.4494 1.4494 0.4855 1.3318 1.3318 0.9423 0.9423 0.3867 0.3867 1.0169
1.0169 0.9511 0.9511 0.2707 0.7449 0.7449 0.6496 0.6496 0.6498 0.6498
0.5596 0.5596 0.4709 0.4885 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.26010328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06120689
PAW double counting = 82159.63403807 -81762.98490044
entropy T*S EENTRO = 0.05994891
eigenvalues EBANDS = -5188.91070066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91585781 eV
energy without entropy = -845.97580672 energy(sigma->0) = -845.93584078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8455783E-03 (-0.1514221E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6780060 magnetization
Broyden mixing:
rms(total) = 0.22613E-01 rms(broyden)= 0.22611E-01
rms(prec ) = 0.23607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
6.5057 5.3384 2.6886 2.3194 2.0992 2.0992 1.9120 1.4757 1.4757 1.2216
1.2216 0.9507 0.4855 0.6938 1.2917 1.2917 0.9426 0.9426 1.0383 1.0383
0.3867 0.3867 0.9273 0.9273 0.2707 0.6365 0.6365 0.7902 0.7269 0.6397
0.6397 0.6415 0.6415 0.4709 0.4936 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.50118981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06101155
PAW double counting = 82169.77864163 -81773.12425587
entropy T*S EENTRO = 0.05994157
eigenvalues EBANDS = -5188.67381401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91501223 eV
energy without entropy = -845.97495380 energy(sigma->0) = -845.93499275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.8423527E-04 (-0.4838893E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6780563 magnetization
Broyden mixing:
rms(total) = 0.22815E-01 rms(broyden)= 0.22815E-01
rms(prec ) = 0.23788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
6.5061 5.3120 2.7004 2.2339 2.0879 2.0879 1.9794 1.0259 1.4746 1.4746
1.2522 1.2522 0.4855 1.3041 1.3041 0.9422 0.9422 1.0353 1.0353 0.3865
0.3865 0.9270 0.9270 0.3867 0.3867 0.6390 0.6390 0.7898 0.2707 0.7264
0.6391 0.6391 0.6361 0.6361 0.4709 0.4950 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.56020447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06118166
PAW double counting = 82169.04980272 -81772.39576682
entropy T*S EENTRO = 0.06034834
eigenvalues EBANDS = -5188.61494212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91492800 eV
energy without entropy = -845.97527633 energy(sigma->0) = -845.93504411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7657030E-04 (-0.1684798E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6780931 magnetization
Broyden mixing:
rms(total) = 0.17900E-01 rms(broyden)= 0.17900E-01
rms(prec ) = 0.18833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
6.6510 5.1838 2.0843 2.0843 2.8759 2.0677 2.0677 2.2707 2.2707 1.0826
1.4105 1.4105 0.4855 0.9189 0.9189 1.2483 1.2483 0.9417 0.9417 0.3867
0.3867 1.0360 1.0360 0.9315 0.9315 0.2707 0.6484 0.6484 0.7909 0.7209
0.6400 0.6400 0.6354 0.6354 0.4709 0.5019 0.5019 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.67435759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06124913
PAW double counting = 82171.69993361 -81775.04459110
entropy T*S EENTRO = 0.05993316
eigenvalues EBANDS = -5188.50167133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91485143 eV
energy without entropy = -845.97478458 energy(sigma->0) = -845.93482914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1000536E-03 (-0.8724224E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6780229 magnetization
Broyden mixing:
rms(total) = 0.12929E-01 rms(broyden)= 0.12927E-01
rms(prec ) = 0.13752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
6.8349 4.8940 3.5097 3.5097 2.8748 2.1477 2.1477 2.3682 2.1701 1.0912
1.3707 1.3707 0.4855 1.0011 1.0011 0.9408 0.9408 1.1800 1.1800 1.1163
1.0627 1.0627 0.3867 0.3867 0.2707 0.6483 0.6483 0.8385 0.8385 0.7136
0.7136 0.7164 0.6314 0.6314 0.4709 0.5585 0.5585 0.4957 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78148.93452060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06273740
PAW double counting = 82176.39681518 -81779.74120281
entropy T*S EENTRO = 0.05844640
eigenvalues EBANDS = -5188.24187974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91495148 eV
energy without entropy = -845.97339788 energy(sigma->0) = -845.93443361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.4335181E-03 (-0.1184037E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6777732 magnetization
Broyden mixing:
rms(total) = 0.99585E-02 rms(broyden)= 0.99467E-02
rms(prec ) = 0.10567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
6.8016 4.8565 3.6374 3.6374 2.9570 2.3590 2.3590 2.0222 2.0222 1.0917
1.3707 1.3707 0.4855 1.3755 0.9726 0.9726 0.9456 0.9456 1.1655 1.0246
1.0246 0.3867 0.3867 1.0293 0.7957 0.7957 0.8741 0.8741 0.6570 0.6570
0.7288 0.7288 0.2707 0.6967 0.5863 0.5863 0.4709 0.5252 0.5014 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78149.64918982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06794073
PAW double counting = 82192.68198695 -81796.02312674
entropy T*S EENTRO = 0.05527889
eigenvalues EBANDS = -5187.53292771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91538500 eV
energy without entropy = -845.97066388 energy(sigma->0) = -845.93381129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2774023E-03 (-0.4345304E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6777176 magnetization
Broyden mixing:
rms(total) = 0.14294E-01 rms(broyden)= 0.14293E-01
rms(prec ) = 0.14941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
6.7746 4.8530 3.6595 3.6595 3.0158 2.3705 2.3705 1.9474 1.9474 1.0918
1.3684 1.3684 1.5845 0.4855 0.9951 0.9951 0.9405 0.9405 1.0268 1.0268
1.0567 1.0567 0.8401 0.8401 0.3867 0.3867 0.8800 0.8800 0.6547 0.6547
0.7118 0.7118 0.2707 0.6971 0.5960 0.5960 0.4709 0.5489 0.4977 0.2145
0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78149.75512006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06776083
PAW double counting = 82197.58200567 -81800.92158782
entropy T*S EENTRO = 0.05442565
eigenvalues EBANDS = -5187.42779937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91566240 eV
energy without entropy = -845.97008805 energy(sigma->0) = -845.93380428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.7728901E-04 (-0.1282825E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6775399 magnetization
Broyden mixing:
rms(total) = 0.13617E-01 rms(broyden)= 0.13617E-01
rms(prec ) = 0.14319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
6.7577 4.8428 3.6974 3.6974 2.9745 2.4210 2.4210 1.9379 1.9379 1.0919
1.3695 1.3695 0.4855 1.5353 0.9312 0.9312 0.9403 0.9403 1.0546 1.0546
1.0627 1.0627 0.3867 0.3867 0.7994 0.7994 0.8843 0.8843 0.6535 0.6535
0.7315 0.7315 0.6915 0.2707 0.4102 0.4102 0.5919 0.5919 0.4709 0.5384
0.4995 0.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78149.77240633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06777090
PAW double counting = 82198.89670314 -81802.23642920
entropy T*S EENTRO = 0.05405533
eigenvalues EBANDS = -5187.41008622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91573969 eV
energy without entropy = -845.96979502 energy(sigma->0) = -845.93375813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.4053183E-04 (-0.1667416E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6775604 magnetization
Broyden mixing:
rms(total) = 0.13565E-01 rms(broyden)= 0.13565E-01
rms(prec ) = 0.14265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
6.7537 4.8424 3.7024 3.7024 2.9653 2.4237 2.4237 1.9397 1.9397 1.0919
1.3696 1.3696 1.5279 0.4855 0.9300 0.9300 0.9402 0.9402 1.0530 1.0530
1.0703 1.0703 0.8014 0.8014 0.8787 0.8787 0.3867 0.3867 0.6535 0.6535
0.7322 0.7322 0.6918 0.2707 0.5920 0.5920 0.4709 0.5381 0.4993 0.0428
0.4068 0.4068 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78149.78602449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06778738
PAW double counting = 82199.53204312 -81802.87143643
entropy T*S EENTRO = 0.05387270
eigenvalues EBANDS = -5187.39667521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91578022 eV
energy without entropy = -845.96965292 energy(sigma->0) = -845.93373779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) : 0.9751748E-06 (-0.1172267E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6775604 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46135.76748171
-Hartree energ DENC = -78149.78411792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06776138
PAW double counting = 82199.50659601 -81802.84598896
entropy T*S EENTRO = 0.05388490
eigenvalues EBANDS = -5187.39856735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91577924 eV
energy without entropy = -845.96966414 energy(sigma->0) = -845.93374088
--------------------------------------------------------------------------------------------------------
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 -90.1239 2 -90.1948 3 -89.8989 4 -89.9967 5 -89.7879
6 -90.1896 7 -90.0255 8 -90.0011 9 -90.1369 10 -89.5907
11 -89.9799 12 -90.2018 13 -90.1814 14 -89.9918 15 -90.2772
16 -90.1750 17 -90.8853 18 -90.0083 19 -90.1571 20 -90.1600
21 -90.1853 22 -90.0657 23 -90.0687 24 -90.3382 25 -89.9966
26 -90.3316 27 -90.1607 28 -90.9851 29 -90.4935 30 -90.2806
31 -90.4704 32 -75.4997 33 -76.1072 34 -76.0772 35 -75.6821
36 -76.5242 37 -75.8868 38 -76.0711 39 -75.4548 40 -76.0606
41 -76.0109 42 -76.0658 43 -75.3935 44 -76.0470 45 -76.0699
46 -76.0538 47 -76.4579 48 -75.5401 49 -75.7468 50 -76.0339
51 -75.7521 52 -76.5093 53 -75.9978 54 -76.0895 55 -75.9140
56 -76.0544 57 -76.0479 58 -76.0519 59 -76.0732 60 -75.9719
61 -75.9352 62 -76.2460 63 -75.5458 64 -76.2907 65 -76.0648
66 -76.6489 67 -76.5689 68 -76.2212 69 -76.0380 70 -76.3338
71 -76.0712 72 -76.0958 73 -76.0505 74 -76.2806 75 -76.1250
76 -76.4094 77 -76.1500 78 -76.0314 79 -75.5655 80 -75.8951
81 -76.0256 82 -76.2351 83 -76.5689 84 -76.0347 85 -76.0847
86 -76.6627 87 -76.0481 88 -76.3091 89 -76.0392 90 -76.2349
91 -76.0335 92 -75.6393 93 -76.0529 94 -75.5246 95 -75.9994
96 -76.1635 97 -76.0480 98 -76.0804 99 -75.5592 100 -75.3891
101 -77.3951 102 -39.0120 103 -40.7578 104 -39.0471 105 -40.7384
106 -39.0204 107 -40.7932 108 -39.0493 109 -40.7961 110 -40.1137
111 -40.0950 112 -40.3404 113 -39.9627 114 -39.7119 115 -39.6825
116 -40.9252 117 -40.3122
E-fermi : -2.0197 XC(G=0): -6.1344 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2812 2.00000
2 -22.1204 2.00000
3 -21.7212 2.00000
4 -21.5502 2.00000
5 -21.4966 2.00000
6 -21.4122 2.00000
7 -21.4047 2.00000
8 -21.3786 2.00000
9 -21.3408 2.00000
10 -21.3326 2.00000
11 -21.3213 2.00000
12 -21.2505 2.00000
13 -21.2271 2.00000
14 -21.1713 2.00000
15 -21.0256 2.00000
16 -20.9166 2.00000
17 -20.8609 2.00000
18 -20.8513 2.00000
19 -20.8398 2.00000
20 -20.8336 2.00000
21 -20.8239 2.00000
22 -20.8160 2.00000
23 -20.7266 2.00000
24 -20.6507 2.00000
25 -20.5005 2.00000
26 -20.4550 2.00000
27 -20.3898 2.00000
28 -20.3752 2.00000
29 -20.3704 2.00000
30 -20.3446 2.00000
31 -20.3332 2.00000
32 -20.2852 2.00000
33 -20.2018 2.00000
34 -20.1769 2.00000
35 -20.1613 2.00000
36 -20.1360 2.00000
37 -20.0592 2.00000
38 -20.0205 2.00000
39 -20.0036 2.00000
40 -19.9520 2.00000
41 -19.9144 2.00000
42 -19.8733 2.00000
43 -19.8488 2.00000
44 -19.8117 2.00000
45 -19.8004 2.00000
46 -19.7735 2.00000
47 -19.7664 2.00000
48 -19.7584 2.00000
49 -19.7504 2.00000
50 -19.7452 2.00000
51 -19.7365 2.00000
52 -19.7273 2.00000
53 -19.7184 2.00000
54 -19.7115 2.00000
55 -19.7010 2.00000
56 -19.6919 2.00000
57 -19.6762 2.00000
58 -19.6677 2.00000
59 -19.6608 2.00000
60 -19.6449 2.00000
61 -19.6394 2.00000
62 -19.6148 2.00000
63 -19.6102 2.00000
64 -19.5950 2.00000
65 -19.5620 2.00000
66 -19.5510 2.00000
67 -19.5043 2.00000
68 -19.3372 2.00000
69 -19.2324 2.00000
70 -18.9877 2.00000
71 -11.5485 2.00000
72 -11.1028 2.00000
73 -10.9126 2.00000
74 -10.8279 2.00000
75 -10.7647 2.00000
76 -10.7487 2.00000
77 -10.7251 2.00000
78 -10.6826 2.00000
79 -10.5945 2.00000
80 -10.5322 2.00000
81 -10.3032 2.00000
82 -10.1345 2.00000
83 -10.0361 2.00000
84 -10.0173 2.00000
85 -9.8231 2.00000
86 -9.7543 2.00000
87 -9.7263 2.00000
88 -9.6828 2.00000
89 -9.6528 2.00000
90 -9.6247 2.00000
91 -9.5164 2.00000
92 -9.3469 2.00000
93 -9.2086 2.00000
94 -8.9698 2.00000
95 -8.8849 2.00000
96 -8.8619 2.00000
97 -8.8000 2.00000
98 -8.7711 2.00000
99 -8.6849 2.00000
100 -8.6038 2.00000
101 -8.5888 2.00000
102 -8.5520 2.00000
103 -8.4682 2.00000
104 -8.2537 2.00000
105 -8.2056 2.00000
106 -8.1834 2.00000
107 -8.1001 2.00000
108 -8.0910 2.00000
109 -8.0527 2.00000
110 -8.0443 2.00000
111 -8.0002 2.00000
112 -7.9574 2.00000
113 -7.9447 2.00000
114 -7.8918 2.00000
115 -7.8769 2.00000
116 -7.8618 2.00000
117 -7.8314 2.00000
118 -7.7816 2.00000
119 -7.7681 2.00000
120 -7.7585 2.00000
121 -7.7176 2.00000
122 -7.6343 2.00000
123 -7.6204 2.00000
124 -7.5971 2.00000
125 -7.5916 2.00000
126 -7.5597 2.00000
127 -7.5417 2.00000
128 -7.5101 2.00000
129 -7.4875 2.00000
130 -7.4269 2.00000
131 -7.3977 2.00000
132 -7.3880 2.00000
133 -7.3793 2.00000
134 -7.3144 2.00000
135 -7.2571 2.00000
136 -7.1799 2.00000
137 -7.0857 2.00000
138 -6.8844 2.00000
139 -6.7941 2.00000
140 -6.7500 2.00000
141 -6.6232 2.00000
142 -6.2907 2.00000
143 -6.1287 2.00000
144 -5.9149 2.00000
145 -5.8056 2.00000
146 -5.7272 2.00000
147 -5.6748 2.00000
148 -5.5647 2.00000
149 -5.4842 2.00000
150 -5.4572 2.00000
151 -5.4356 2.00000
152 -5.3974 2.00000
153 -5.3922 2.00000
154 -5.3645 2.00000
155 -5.3363 2.00000
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soft charge-density along one line, 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 57648.63381 57462.17436-68975.22928 -18.74878 350.19825 -113.86932
Hartree 67708.42414 67252.70625-56812.69537 29.93635 374.66561 -49.84998
E(xc) -2610.93216 -2609.36237 -2610.72317 0.75624 -0.19585 -0.41849
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n-local -802.83518 -796.75814 -782.54115 -10.37242 -3.16239 0.28997
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Kinetic 10545.06369 10465.06390 10442.53951 -2.58379 19.13308 31.96426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8650223 -25.5534659 -41.5702046 8.4295350 2.4636088 -0.1310199
in kB -12.1468912 -18.4046701 -29.9405922 6.0713021 1.7743937 -0.0943660
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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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-----------------------------------------------------------------------------------------------
-.110E+03 -.884E+02 0.857E+02 0.142E-13 -.156E-12 -.426E-12 0.110E+03 0.884E+02 -.889E+02 -.524E-01 -.302E-01 0.323E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.010923 0.130595 0.205432
3.61639 1.20186 7.19583 -0.070494 -0.050274 0.059113
2.94478 0.85582 14.26479 0.044637 0.104881 -0.157339
0.95336 3.86737 3.50655 -0.012201 -0.028907 0.098856
0.88511 3.71588 10.83686 -0.090338 0.472872 -0.515697
3.39957 3.60760 5.35624 -0.006533 0.011470 0.045981
3.34486 3.37804 12.55708 -0.200697 -0.192547 0.267311
1.23036 6.14443 8.94875 -0.122459 -0.222739 0.367853
3.67381 6.07690 7.18436 -0.029238 0.000881 0.179817
3.23778 5.75001 14.46028 -0.053374 0.141754 0.101749
1.08088 8.72505 3.43409 0.000233 -0.006167 0.090977
0.83505 8.52989 10.86021 0.430761 -0.222704 0.087365
3.47900 8.48857 5.35309 -0.009318 -0.039194 0.058479
3.35408 8.17310 12.63375 -0.014764 -0.087631 0.101046
6.06295 1.68164 9.06016 0.026327 -0.033939 -0.090325
8.44711 0.95776 7.22042 0.088844 -0.011479 0.022111
7.91069 1.20524 14.46129 -0.132396 0.004190 0.077538
5.78885 3.58967 3.47989 0.043053 -0.030333 0.107616
5.82152 4.13223 10.79981 -0.283552 0.832792 -0.131622
8.22723 3.38064 5.37634 0.025720 0.042779 0.046170
8.14636 3.44641 12.55634 -0.027015 -0.017672 0.037794
6.13485 6.60862 9.02305 -0.064824 -0.063183 0.231467
8.50944 5.88563 7.14719 0.084868 0.039790 0.156162
7.94381 6.40516 15.27344 -0.121439 -0.078911 0.086302
5.86005 8.46696 3.45793 0.044217 0.002548 0.128363
5.72428 9.00627 10.85230 0.287530 -0.678251 0.640263
8.32562 8.27961 5.30484 0.002214 -0.000250 0.029333
8.17291 8.34655 12.76517 -0.009361 -0.092214 0.193705
9.39813 3.77396 15.24426 -0.016260 0.107536 0.104332
5.25091 2.16316 15.23030 0.060798 0.145084 0.103463
5.51713 5.02035 16.55599 0.076645 0.129527 -0.037172
0.67119 0.16173 2.42132 -0.014343 -0.014756 -0.032059
0.76780 0.29346 10.27278 -0.110464 0.000461 -0.075910
2.91128 2.35946 6.28834 0.001086 0.037962 -0.029773
2.93766 1.81482 12.93525 0.007340 0.021290 -0.068521
1.47831 2.63152 2.52086 0.011325 0.021724 -0.031076
1.49556 2.70844 9.72226 -0.030049 -0.228200 -0.174213
4.04844 4.78404 6.27610 0.022178 -0.107054 -0.074236
3.47408 4.24579 13.92801 -0.020292 0.066665 0.052060
4.50654 3.02370 4.31286 0.056283 -0.021024 -0.052228
4.34341 3.66693 11.26079 -0.310278 -0.637652 0.959690
2.14386 4.25717 4.55451 -0.071473 0.025838 -0.046389
1.90900 3.96351 12.03108 -0.014992 -0.009551 -0.055826
2.57870 0.69806 8.34730 0.055959 -0.008043 -0.082511
1.46540 0.69905 14.92573 -0.073715 -0.007584 0.063833
0.11021 1.42344 7.87481 -0.073651 0.011700 -0.091861
8.73177 2.25356 15.43082 0.056723 0.046473 0.004436
0.46855 5.08377 2.57039 -0.002154 0.004224 -0.018551
0.66453 5.14960 10.10374 -0.276016 0.202654 -0.523961
2.97805 7.24526 6.28421 -0.016778 0.084390 -0.076446
3.72241 6.71214 13.22148 -0.012656 -0.021551 -0.114136
1.58928 7.44464 2.49881 0.009793 -0.021586 -0.027727
1.37728 7.59736 9.65529 -0.043797 0.106569 -0.047944
4.08337 9.68223 6.28579 0.020698 -0.061530 -0.044250
3.65475 9.20336 13.85526 -0.002491 -0.077844 -0.029942
4.61780 7.90053 4.34818 0.043340 0.004517 -0.038484
4.25961 8.49336 11.33067 0.288750 0.075628 -0.262755
2.24916 9.12422 4.50229 -0.054177 0.028171 -0.040076
1.80266 8.40424 12.17172 -0.011847 -0.005481 -0.033827
2.67365 5.63953 8.39714 0.095332 0.025437 -0.137376
0.25361 6.27231 7.66067 -0.048758 0.061694 -0.148923
8.98655 5.24157 15.91919 -0.023292 0.066377 -0.054584
5.41072 9.63904 2.44869 0.004394 -0.009069 -0.036181
5.58200 0.79556 10.34351 0.091048 -0.026310 0.186908
7.93904 1.91280 6.00913 -0.032879 0.052786 -0.025229
7.63450 1.95990 13.02983 0.020657 0.051510 -0.010325
6.31234 2.32119 2.53686 -0.016026 0.005373 -0.027128
6.39338 3.17739 9.61049 0.080018 -0.088157 0.130623
8.53974 4.34863 6.64330 -0.019281 -0.121516 -0.102287
8.97366 4.18031 13.72477 -0.002761 0.023145 -0.020368
9.47558 3.22251 4.35528 0.085014 -0.022989 -0.064531
9.19630 3.19497 11.41241 1.115521 -0.341561 -1.823226
6.95325 3.96298 4.55802 -0.076194 0.018319 -0.049599
6.85727 4.25344 12.05031 0.007708 0.024484 -0.017909
7.36775 0.96360 8.43014 -0.063224 0.016890 0.017605
6.49154 1.03328 15.28605 -0.056307 0.005175 -0.064151
4.92637 1.82554 7.91693 0.040783 0.008290 0.021543
3.82258 1.44558 15.52031 -0.028592 0.010778 -0.076630
5.37401 4.77851 2.47698 -0.009795 0.015172 -0.057327
5.70209 5.65574 10.26315 -0.192469 0.084230 -0.394729
8.02405 6.79255 5.89061 -0.039027 0.071008 -0.064438
8.13491 7.00164 13.72654 0.018876 0.048299 0.079240
6.35244 7.18407 2.51896 0.010472 0.001063 -0.031508
6.29235 8.10836 9.62738 0.001713 0.093868 -0.117435
8.64195 9.21814 6.59683 0.004669 -0.058875 -0.048700
8.60510 9.54087 13.92670 -0.010483 -0.031286 -0.046025
9.57290 8.14634 4.28435 0.095876 -0.021500 -0.053154
9.10077 8.08767 11.38626 -0.783915 0.406948 1.769130
7.05564 8.87635 4.48975 -0.092541 0.046453 -0.069722
6.73082 8.83775 12.16294 0.011275 0.019433 -0.014209
7.53745 6.07474 8.42896 0.000890 -0.015795 -0.069680
6.48869 5.68735 15.36190 0.177838 0.004835 0.029197
5.04257 6.65376 7.83014 -0.026226 0.017440 -0.110769
4.10620 5.80755 15.84434 0.457578 -0.138597 -0.298664
5.35653 3.40629 16.25157 0.071872 -0.030498 0.012858
5.26862 2.63710 13.64435 0.014642 -0.117596 0.083643
8.10248 7.60999 16.38879 0.003026 -0.055382 -0.117075
1.17575 3.57112 15.76707 0.052356 0.019836 0.016948
1.73404 6.31721 14.77404 -0.016098 0.050217 -0.078673
6.52925 4.95365 17.93593 -0.001137 0.300289 -0.453150
4.32447 5.70768 18.04057 -0.220544 0.239573 0.423145
0.97890 1.10553 2.51757 0.005082 -0.008568 -0.000656
1.91994 2.91559 1.70414 0.007789 -0.013924 0.009152
0.90863 5.97807 2.57133 0.005320 -0.000787 0.003950
2.02044 7.69333 1.66475 -0.000524 -0.009940 0.027204
5.74587 0.83143 2.53578 0.005351 -0.010737 -0.016839
6.68857 2.58671 1.68167 0.004673 -0.008745 0.010525
5.74850 5.70069 2.54215 0.013893 0.010445 0.003370
6.74205 7.43679 1.66582 0.011006 -0.016971 0.021308
5.98552 2.20655 13.12562 -0.030934 0.010198 -0.006335
0.78617 0.14351 14.50007 -0.082518 -0.045270 -0.019571
7.49672 8.36356 16.28045 0.076152 0.018144 0.009101
1.44560 2.63038 15.79772 0.022339 -0.014455 -0.016425
1.18160 5.96916 15.49616 0.180974 -0.063830 0.058133
7.46814 5.17073 17.82350 0.128151 -0.069168 -0.209072
4.82888 6.17328 18.73552 0.168764 -0.246834 0.012633
3.98605 6.35005 17.34983 -0.614340 -0.066067 0.322625
-----------------------------------------------------------------------------------
total drift: 0.082719 0.054406 0.045313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9157792447 eV
energy without entropy= -845.9696641430 energy(sigma->0) = -845.93374088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.990 0.506 2.127
4 0.627 0.983 0.504 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.479 2.020
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.624 0.978 0.502 2.105
11 0.627 0.984 0.505 2.116
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.509 2.102
14 0.623 0.987 0.517 2.127
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 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.982 0.520 2.119
21 0.636 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.457 2.009
25 0.629 0.983 0.501 2.113
26 0.616 0.966 0.503 2.085
27 0.617 0.981 0.519 2.117
28 0.599 0.891 0.431 1.921
29 0.624 0.960 0.477 2.061
30 0.624 0.968 0.489 2.081
31 0.589 0.864 0.420 1.872
32 1.238 2.972 0.009 4.219
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.995 0.005 4.233
39 1.236 3.009 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.233 2.983 0.005 4.221
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.005 0.005 4.240
47 1.237 2.963 0.006 4.206
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.989 0.006 4.230
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.990 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.947 0.006 4.194
63 1.239 2.971 0.009 4.220
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 4.240
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 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.023 0.006 4.262
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 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.965 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.241
88 1.238 2.958 0.006 4.202
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.972 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.238 2.965 0.005 4.209
95 1.229 2.995 0.005 4.229
96 1.246 2.980 0.010 4.236
97 1.245 2.949 0.011 4.204
98 1.246 2.959 0.011 4.215
99 1.240 2.965 0.010 4.215
100 1.248 2.936 0.010 4.194
101 1.255 2.953 0.015 4.222
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.153 0.006 0.000 0.158
117 0.140 0.006 0.000 0.147
--------------------------------------------------
tot 108.10 239.21 16.06 363.36
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1123.180
User time (sec): 867.358
System time (sec): 255.822
Elapsed time (sec): 1123.933
Maximum memory used (kb): 964092.
Average memory used (kb): N/A
Minor page faults: 388596
Major page faults: 0
Voluntary context switches: 34509