./iterations/neb0_image05_iter48_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 11:56:39
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 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.124 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.652- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 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 1.63 96 1.66 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.68 100 1.70 94 1.76 101 2.03
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.186 0.552- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.66
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.591- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.863 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.679- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.106 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.584 0.656- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.595 0.676- 10 1.63 31 1.76
95 0.549 0.350 0.694- 30 1.61 31 1.65
96 0.541 0.271 0.582- 110 0.98 30 1.66
97 0.831 0.781 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.648 0.631- 114 0.97 10 1.64
100 0.669 0.508 0.766- 115 0.97 31 1.70
101 0.445 0.586 0.771- 116 0.96 117 1.02 31 2.03
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 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 0.765 0.531 0.761- 100 0.97
116 0.495 0.633 0.800- 101 0.96
117 0.410 0.651 0.740- 101 1.02
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
0.302261340 0.087799890 0.608922370
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343399640 0.346867660 0.536022350
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332494050 0.589966750 0.617320000
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344197630 0.838789380 0.539242290
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811926150 0.123606440 0.617233750
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835965060 0.353675340 0.535967500
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815182220 0.657232930 0.651854870
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838744970 0.856536370 0.544854150
0.964444650 0.387219740 0.650697130
0.538928020 0.222131520 0.650153930
0.566450440 0.515263520 0.706708610
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301549770 0.186347250 0.552229060
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356717740 0.435603650 0.594549360
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195948320 0.406767440 0.513554570
0.264636230 0.071637870 0.356300840
0.150580150 0.071738010 0.637038400
0.011309780 0.146078830 0.336132900
0.896014440 0.231266830 0.658630400
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381981160 0.688983350 0.564420300
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374967710 0.944605030 0.591430710
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185022210 0.862548500 0.519543710
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922200340 0.537803800 0.679464920
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783536660 0.201009220 0.556179840
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920917260 0.429038710 0.585863290
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703749600 0.436459710 0.514363980
0.756106810 0.098888730 0.359836870
0.666226170 0.105919330 0.652453020
0.505562790 0.187344010 0.337930610
0.392373390 0.148256660 0.662468080
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834824340 0.718453610 0.585874720
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.883264250 0.979210060 0.594423370
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690799700 0.906952900 0.519172850
0.773522520 0.623413830 0.359786520
0.665615830 0.583795090 0.655702520
0.517488120 0.682834440 0.334225970
0.421652930 0.595335330 0.676263300
0.549324180 0.349921340 0.693571220
0.540697020 0.270637190 0.582408750
0.831329210 0.780891170 0.699562190
0.120666430 0.366431450 0.673000090
0.177934720 0.648070200 0.630664240
0.669009250 0.508339210 0.765523310
0.444786720 0.586285120 0.770608540
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
0.614283830 0.226488330 0.560260080
0.080728550 0.014748030 0.618942310
0.769246710 0.858229900 0.694919270
0.148356380 0.269898260 0.674333410
0.120953440 0.612774880 0.661354760
0.765291880 0.530691210 0.760914800
0.495473970 0.633288780 0.800096280
0.410243740 0.651203590 0.739735550
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
0.30226134 0.08779989 0.60892237
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34339964 0.34686766 0.53602235
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33249405 0.58996675 0.61732000
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34419763 0.83878938 0.53924229
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81192615 0.12360644 0.61723375
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83596506 0.35367534 0.53596750
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81518222 0.65723293 0.65185487
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83874497 0.85653637 0.54485415
0.96444465 0.38721974 0.65069713
0.53892802 0.22213152 0.65015393
0.56645044 0.51526352 0.70670861
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30154977 0.18634725 0.55222906
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35671774 0.43560365 0.59454936
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19594832 0.40676744 0.51355457
0.26463623 0.07163787 0.35630084
0.15058015 0.07173801 0.63703840
0.01130978 0.14607883 0.33613290
0.89601444 0.23126683 0.65863040
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38198116 0.68898335 0.56442030
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37496771 0.94460503 0.59143071
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18502221 0.86254850 0.51954371
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92220034 0.53780380 0.67946492
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78353666 0.20100922 0.55617984
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92091726 0.42903871 0.58586329
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70374960 0.43645971 0.51436398
0.75610681 0.09888873 0.35983687
0.66622617 0.10591933 0.65245302
0.50556279 0.18734401 0.33793061
0.39237339 0.14825666 0.66246808
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83482434 0.71845361 0.58587472
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88326425 0.97921006 0.59442337
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69079970 0.90695290 0.51917285
0.77352252 0.62341383 0.35978652
0.66561583 0.58379509 0.65570252
0.51748812 0.68283444 0.33422597
0.42165293 0.59533533 0.67626330
0.54932418 0.34992134 0.69357122
0.54069702 0.27063719 0.58240875
0.83132921 0.78089117 0.69956219
0.12066643 0.36643145 0.67300009
0.17793472 0.64807020 0.63066424
0.66900925 0.50833921 0.76552331
0.44478672 0.58628512 0.77060854
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
0.61428383 0.22648833 0.56026008
0.08072855 0.01474803 0.61894231
0.76924671 0.85822990 0.69491927
0.14835638 0.26989826 0.67433341
0.12095344 0.61277488 0.66135476
0.76529188 0.53069121 0.76091480
0.49547397 0.63328878 0.80009628
0.41024374 0.65120359 0.73973555
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94533122 0.85555022 14.26563843
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34619598 3.37998948 12.55776009
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23992842 5.74882480 14.46237542
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35397185 8.17343213 12.63319581
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91166822 1.20446071 14.46035478
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14591105 3.44632569 12.55647508
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94339641 6.40428798 15.27144730
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17299939 8.34636448 12.76466867
9.39785729 3.77319306 15.24432414
5.25148708 2.16452061 15.23159822
5.51967435 5.02089262 16.55654317
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93839745 1.81582724 12.93744570
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47597181 4.24466136 13.92891215
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90938313 3.96367210 12.03139213
2.57870011 0.69806233 8.34730206
1.46730117 0.69903813 14.92433178
0.11020612 1.42343886 7.87481402
8.73105143 2.25353800 15.43018225
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72214666 6.71367424 13.22305817
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65380536 9.20453369 13.85584942
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80291562 8.40494860 12.17170378
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98621522 5.24053232 15.91828672
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63503195 1.95869816 13.03000331
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97371247 4.18069048 13.72541768
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85756130 4.25300308 12.05035473
7.36774671 0.96360343 8.43014304
6.49192099 1.03211185 15.28546057
4.92636561 1.82553998 7.91693019
3.82341187 1.44466034 15.52009019
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13479551 7.00084188 13.72568546
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.60680950 9.54173617 13.92596050
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73137333 8.83763928 12.16301539
7.53745096 6.07474385 8.42896346
6.48597364 5.68868617 15.36158881
5.04256984 6.65375729 7.83013907
4.10872108 5.80113796 15.84328019
5.35279059 3.40974551 16.24876460
5.26872479 2.63717538 13.64448582
8.10073785 7.60925345 16.38911913
1.17581231 3.57062531 15.76683075
1.73385285 6.31500341 14.77500000
6.51904021 4.95341993 17.93443514
4.33414413 5.71294982 18.05357028
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
5.98577821 2.20697476 13.12559387
0.78664482 0.14370952 14.50038238
7.49578610 8.36286678 16.28034628
1.44563204 2.62997501 15.79806734
1.17860902 5.97107452 15.49400768
7.45724897 5.17122497 17.82646844
4.82805692 6.17096852 18.74439962
3.99754628 6.34553617 17.33028775
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1363 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4228304E+04 (-0.2387635E+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 = 46136.82617268
-Hartree energ DENC = -76243.61486522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36351007
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01279157
eigenvalues EBANDS = -1938.34337034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.30415516 eV
energy without entropy = 4228.29136359 energy(sigma->0) = 4228.29989131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656512E+04 (-0.4560969E+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 = 46136.82617268
-Hartree energ DENC = -76243.61486522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36351007
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01831882
eigenvalues EBANDS = -6594.86092277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.20787002 eV
energy without entropy = -428.22618884 energy(sigma->0) = -428.21397629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139943E+03 (-0.5117285E+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 = 46136.82617268
-Hartree energ DENC = -76243.61486522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36351007
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01524747
eigenvalues EBANDS = -7108.85212642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.20214502 eV
energy without entropy = -942.21739249 energy(sigma->0) = -942.20722751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1231056E+02 (-0.1226398E+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 = 46136.82617268
-Hartree energ DENC = -76243.61486522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36351007
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01488484
eigenvalues EBANDS = -7121.16232040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.51270163 eV
energy without entropy = -954.52758647 energy(sigma->0) = -954.51766324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4050699E+00 (-0.4045179E+00)
number of electron 560.0000036 magnetization
augmentation part 51.8929169 magnetization
Broyden mixing:
rms(total) = 0.81121E+01 rms(broyden)= 0.81066E+01
rms(prec ) = 0.84243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -76243.61486522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36351007
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01477963
eigenvalues EBANDS = -7121.56728512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91777156 eV
energy without entropy = -954.93255119 energy(sigma->0) = -954.92269810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080334E+03 (-0.4698322E+02)
number of electron 560.0000029 magnetization
augmentation part 42.2578342 magnetization
Broyden mixing:
rms(total) = 0.37476E+01 rms(broyden)= 0.37453E+01
rms(prec ) = 0.37809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -77558.89901361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12266739
PAW double counting = 45834.68602651 -45438.01930515
entropy T*S EENTRO = 0.01263532
eigenvalues EBANDS = -5758.33077317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88441904 eV
energy without entropy = -846.89705435 energy(sigma->0) = -846.88863081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4984826E+00 (-0.1457971E+01)
number of electron 560.0000028 magnetization
augmentation part 41.5684198 magnetization
Broyden mixing:
rms(total) = 0.14562E+01 rms(broyden)= 0.14560E+01
rms(prec ) = 0.14851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -77778.38923798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25493196
PAW double counting = 65368.32727817 -64971.33525176
entropy T*S EENTRO = 0.01321795
eigenvalues EBANDS = -5549.80021845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38593644 eV
energy without entropy = -846.39915440 energy(sigma->0) = -846.39034243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3807590E+00 (-0.9846100E-01)
number of electron 560.0000029 magnetization
augmentation part 41.7849585 magnetization
Broyden mixing:
rms(total) = 0.59617E+00 rms(broyden)= 0.59615E+00
rms(prec ) = 0.61491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0846 1.0846 2.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -77886.25264604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17289893
PAW double counting = 75260.32810430 -74863.37466294
entropy T*S EENTRO = 0.02381776
eigenvalues EBANDS = -5445.44603316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00517747 eV
energy without entropy = -846.02899523 energy(sigma->0) = -846.01311673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9785815E-01 (-0.4413022E-01)
number of electron 560.0000030 magnetization
augmentation part 41.7088132 magnetization
Broyden mixing:
rms(total) = 0.98895E-01 rms(broyden)= 0.98741E-01
rms(prec ) = 0.11381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
2.5102 1.2048 0.9666 1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78027.27861614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11742956
PAW double counting = 83126.28360192 -82729.88979123
entropy T*S EENTRO = 0.05534912
eigenvalues EBANDS = -5309.73863622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90731933 eV
energy without entropy = -845.96266844 energy(sigma->0) = -845.92576903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.7444728E-02 (-0.9003336E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6749065 magnetization
Broyden mixing:
rms(total) = 0.80007E-01 rms(broyden)= 0.79687E-01
rms(prec ) = 0.94059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
2.5340 1.6295 1.0349 1.0349 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78051.69466693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55413122
PAW double counting = 82753.17428432 -82356.74860925
entropy T*S EENTRO = 0.05762351
eigenvalues EBANDS = -5285.78598114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89987460 eV
energy without entropy = -845.95749811 energy(sigma->0) = -845.91908243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.1085802E-01 (-0.2058066E-02)
number of electron 560.0000027 magnetization
augmentation part 41.6746694 magnetization
Broyden mixing:
rms(total) = 0.91078E-01 rms(broyden)= 0.90506E-01
rms(prec ) = 0.10485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.5341 1.6881 1.0355 1.0355 0.4764 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78070.25608824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76851992
PAW double counting = 82507.02293879 -82110.52914712
entropy T*S EENTRO = 0.08336348
eigenvalues EBANDS = -5267.52194708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88901658 eV
energy without entropy = -845.97238006 energy(sigma->0) = -845.91680441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1002157E-01 (-0.1175433E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6765211 magnetization
Broyden mixing:
rms(total) = 0.50854E-01 rms(broyden)= 0.50554E-01
rms(prec ) = 0.67291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1007
2.5399 1.8188 1.0368 1.0368 0.5051 0.5051 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78072.56897008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79525539
PAW double counting = 82450.92590446 -82054.41601498
entropy T*S EENTRO = 0.08988962
eigenvalues EBANDS = -5265.24840308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87899500 eV
energy without entropy = -845.96888463 energy(sigma->0) = -845.90895821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.9732636E-02 (-0.3321439E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6765883 magnetization
Broyden mixing:
rms(total) = 0.53695E-01 rms(broyden)= 0.53647E-01
rms(prec ) = 0.73515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
2.5387 1.8141 1.0369 1.0369 0.4686 0.4686 0.3158 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78077.68432112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83190286
PAW double counting = 82390.24691051 -81993.71610623
entropy T*S EENTRO = 0.11019597
eigenvalues EBANDS = -5260.20118803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86926237 eV
energy without entropy = -845.97945834 energy(sigma->0) = -845.90599436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2912837E-02 (-0.2631915E-03)
number of electron 560.0000027 magnetization
augmentation part 41.6766041 magnetization
Broyden mixing:
rms(total) = 0.51571E-01 rms(broyden)= 0.51569E-01
rms(prec ) = 0.71254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
2.5445 1.8568 1.0382 1.0382 0.6731 0.6731 0.5160 0.5213 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78077.79991292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83488250
PAW double counting = 82387.13881625 -81990.60816682
entropy T*S EENTRO = 0.10448100
eigenvalues EBANDS = -5260.08561889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87217520 eV
energy without entropy = -845.97665621 energy(sigma->0) = -845.90700221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) :-0.2182911E-02 (-0.1482360E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6770581 magnetization
Broyden mixing:
rms(total) = 0.48651E-01 rms(broyden)= 0.48641E-01
rms(prec ) = 0.66011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.5583 1.3040 1.9683 1.0172 1.0172 1.0369 1.0369 0.5920 0.5920 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78078.86115702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84619469
PAW double counting = 82375.18247004 -81978.64653875
entropy T*S EENTRO = 0.09588313
eigenvalues EBANDS = -5259.03455387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87435812 eV
energy without entropy = -845.97024125 energy(sigma->0) = -845.90631916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.4955365E-02 (-0.5110927E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6795278 magnetization
Broyden mixing:
rms(total) = 0.43888E-01 rms(broyden)= 0.43762E-01
rms(prec ) = 0.53471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
1.7036 2.6221 2.2507 1.1513 1.1513 1.0419 1.0419 0.7635 0.7635 0.6488
0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78092.07469696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93197734
PAW double counting = 82261.56705502 -81864.98257372
entropy T*S EENTRO = 0.06951378
eigenvalues EBANDS = -5245.93393262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87931348 eV
energy without entropy = -845.94882726 energy(sigma->0) = -845.90248474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) :-0.2275740E-01 (-0.2382161E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6799000 magnetization
Broyden mixing:
rms(total) = 0.73757E-01 rms(broyden)= 0.73710E-01
rms(prec ) = 0.81635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
1.7281 2.6232 2.2493 1.1524 1.1524 1.0426 1.0426 0.7612 0.7612 0.6469
0.2212 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78107.79597735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01466214
PAW double counting = 82171.39541097 -81774.77280106
entropy T*S EENTRO = 0.05882047
eigenvalues EBANDS = -5230.34552970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90207088 eV
energy without entropy = -845.96089134 energy(sigma->0) = -845.92167770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6117494E-02 (-0.4698476E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6811225 magnetization
Broyden mixing:
rms(total) = 0.94433E-01 rms(broyden)= 0.94422E-01
rms(prec ) = 0.10262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0476
1.7138 2.6269 2.2185 1.1500 1.1500 1.0378 1.0378 0.7581 0.7581 0.6410
0.2210 0.2135 0.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78108.04100039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01533670
PAW double counting = 82171.14326220 -81774.52082506
entropy T*S EENTRO = 0.05683937
eigenvalues EBANDS = -5230.10514487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90818837 eV
energy without entropy = -845.96502775 energy(sigma->0) = -845.92713483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2283535E-03 (-0.1241941E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6817278 magnetization
Broyden mixing:
rms(total) = 0.98294E-01 rms(broyden)= 0.98293E-01
rms(prec ) = 0.10641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
1.7557 2.6312 2.2422 1.1925 1.1925 1.0436 1.0436 0.7718 0.7718 0.6535
0.2212 0.4247 0.4247 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78108.10011394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01317216
PAW double counting = 82178.60484292 -81781.98174425
entropy T*S EENTRO = 0.05777151
eigenvalues EBANDS = -5230.04568879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90841672 eV
energy without entropy = -845.96618824 energy(sigma->0) = -845.92767390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.1563687E-01 (-0.4386208E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6818044 magnetization
Broyden mixing:
rms(total) = 0.11534E+00 rms(broyden)= 0.11534E+00
rms(prec ) = 0.12426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
2.6342 2.2889 1.7404 1.1770 1.1770 1.0484 1.0484 0.7804 0.7804 0.6578
0.5033 0.5033 0.4811 0.4811 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78111.63548308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02300711
PAW double counting = 82181.86993274 -81785.23973995
entropy T*S EENTRO = 0.05474521
eigenvalues EBANDS = -5226.53985930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92405359 eV
energy without entropy = -845.97879881 energy(sigma->0) = -845.94230200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.2297467E-01 (-0.2262819E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6850576 magnetization
Broyden mixing:
rms(total) = 0.14817E+00 rms(broyden)= 0.14817E+00
rms(prec ) = 0.15860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
1.7548 2.6252 2.2942 0.8463 1.1495 1.1495 1.0491 1.0491 0.7920 0.7920
0.6537 0.5585 0.5585 0.4059 0.2212 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78113.75994732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02471177
PAW double counting = 82209.35851369 -81812.72499831
entropy T*S EENTRO = 0.05431044
eigenvalues EBANDS = -5224.44296221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94702826 eV
energy without entropy = -846.00133870 energy(sigma->0) = -845.96513174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.7018682E-03 (-0.4796058E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6836819 magnetization
Broyden mixing:
rms(total) = 0.15258E+00 rms(broyden)= 0.15258E+00
rms(prec ) = 0.16301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
1.7620 2.6190 2.3069 1.0079 1.1325 1.1325 1.0466 1.0466 0.8071 0.8071
0.6721 0.6721 0.6473 0.2212 0.4231 0.4366 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78113.72124189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02362917
PAW double counting = 82207.68018750 -81811.04589039
entropy T*S EENTRO = 0.05385815
eigenvalues EBANDS = -5224.48021261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94632639 eV
energy without entropy = -846.00018454 energy(sigma->0) = -845.96427911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3658962E-02 (-0.2539631E-04)
number of electron 560.0000029 magnetization
augmentation part 41.6829322 magnetization
Broyden mixing:
rms(total) = 0.14874E+00 rms(broyden)= 0.14874E+00
rms(prec ) = 0.15899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
1.7439 2.6280 2.2985 0.9164 0.8112 0.8112 1.1595 1.1595 1.0465 1.0465
0.8108 0.8108 0.6735 0.6735 0.6322 0.4643 0.2212 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78113.47976805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02527246
PAW double counting = 82202.99171839 -81806.36044694
entropy T*S EENTRO = 0.05373538
eigenvalues EBANDS = -5224.71652234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94266743 eV
energy without entropy = -845.99640281 energy(sigma->0) = -845.96057923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.2836470E-01 (-0.1312973E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6847486 magnetization
Broyden mixing:
rms(total) = 0.17850E+00 rms(broyden)= 0.17849E+00
rms(prec ) = 0.19018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
1.7285 2.6296 2.2970 0.8795 0.8795 0.7730 0.7730 1.1448 1.1448 1.0477
1.0477 0.8201 0.8201 0.6706 0.6706 0.6274 0.2212 0.4746 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78115.22519363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02648120
PAW double counting = 82236.47789349 -81839.82366219
entropy T*S EENTRO = 0.05734798
eigenvalues EBANDS = -5223.02724264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97103213 eV
energy without entropy = -846.02838010 energy(sigma->0) = -845.99014812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.9019739E-02 (-0.2112913E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6841938 magnetization
Broyden mixing:
rms(total) = 0.17726E+00 rms(broyden)= 0.17726E+00
rms(prec ) = 0.18856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
1.7265 2.6294 2.2962 0.9142 0.9142 0.7913 0.7913 1.1456 1.1456 1.0476
1.0476 0.8199 0.8199 0.6719 0.6719 0.6277 0.4740 0.2212 0.3719 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78115.03420227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03413304
PAW double counting = 82231.78209308 -81835.13936851
entropy T*S EENTRO = 0.05705740
eigenvalues EBANDS = -5223.20506881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96201239 eV
energy without entropy = -846.01906979 energy(sigma->0) = -845.98103152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) : 0.3827803E-02 (-0.1689923E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6819452 magnetization
Broyden mixing:
rms(total) = 0.18524E+00 rms(broyden)= 0.18524E+00
rms(prec ) = 0.19599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
2.8077 1.6839 1.7258 1.7258 2.4405 1.6700 1.6700 1.3163 1.3163 0.3732
1.0454 1.0454 0.8151 0.8151 0.8164 0.8164 0.7160 0.7160 0.2212 0.5745
0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78116.15112547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06032182
PAW double counting = 82242.75427501 -81846.15251726
entropy T*S EENTRO = 0.06154503
eigenvalues EBANDS = -5222.07402739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95818459 eV
energy without entropy = -846.01972961 energy(sigma->0) = -845.97869960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4248813E-01 (-0.7897860E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6668817 magnetization
Broyden mixing:
rms(total) = 0.30847E+00 rms(broyden)= 0.30846E+00
rms(prec ) = 0.31830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.9081 1.6905 1.6878 1.6878 2.4294 1.7077 1.7077 1.3676 1.3676 0.3732
1.0527 1.0527 0.7665 0.7665 0.8164 0.8164 0.7083 0.7083 0.2212 0.5673
0.5202 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78131.86932999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.24575512
PAW double counting = 82196.85368868 -81800.53113186
entropy T*S EENTRO = 0.06489145
eigenvalues EBANDS = -5206.30788979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00067271 eV
energy without entropy = -846.06556416 energy(sigma->0) = -846.02230320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4070686E-01 (-0.2157264E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6678331 magnetization
Broyden mixing:
rms(total) = 0.34860E+00 rms(broyden)= 0.34860E+00
rms(prec ) = 0.35987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.9486 2.4525 1.7192 1.7192 1.6889 1.7235 1.7235 1.2363 1.2363 1.0599
1.0599 0.8325 0.8325 0.8323 0.8323 0.7055 0.7055 0.2212 0.5923 0.5037
0.4615 0.3733 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78133.80657123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25840004
PAW double counting = 82198.69126766 -81802.41603124
entropy T*S EENTRO = 0.06635742
eigenvalues EBANDS = -5204.37814589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04137958 eV
energy without entropy = -846.10773700 energy(sigma->0) = -846.06349872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.9126683E-02 (-0.2586532E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6676984 magnetization
Broyden mixing:
rms(total) = 0.34429E+00 rms(broyden)= 0.34429E+00
rms(prec ) = 0.35537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1001
2.9810 1.6936 1.7332 1.7332 2.4624 1.7271 1.7271 1.2316 1.2316 0.3732
1.0606 1.0606 0.8337 0.8337 0.8336 0.8336 0.7025 0.7025 0.2212 0.5946
0.4989 0.4828 0.4246 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78133.79634017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25579661
PAW double counting = 82193.89932555 -81797.61458885
entropy T*S EENTRO = 0.06556290
eigenvalues EBANDS = -5204.38535260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03225289 eV
energy without entropy = -846.09781580 energy(sigma->0) = -846.05410719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.1599335E-01 (-0.1871168E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6656529 magnetization
Broyden mixing:
rms(total) = 0.36324E+00 rms(broyden)= 0.36324E+00
rms(prec ) = 0.37476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
3.3577 3.0988 1.7206 2.4359 1.3588 1.3588 1.5769 1.5769 1.3294 1.3294
0.3732 1.0913 1.0913 0.7001 0.7001 0.9435 0.8046 0.8046 0.7655 0.6899
0.6899 0.2212 0.6075 0.5097 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78134.42380461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.27193227
PAW double counting = 82196.14808802 -81799.88217188
entropy T*S EENTRO = 0.06611680
eigenvalues EBANDS = -5203.77175052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04824625 eV
energy without entropy = -846.11436305 energy(sigma->0) = -846.07028518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.6199515E-01 (-0.3165561E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6691943 magnetization
Broyden mixing:
rms(total) = 0.28543E+00 rms(broyden)= 0.28542E+00
rms(prec ) = 0.29507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
3.7126 3.0225 1.7192 2.4609 1.3586 1.3586 1.6396 1.6396 1.3491 1.3491
0.3732 0.7687 0.7687 1.0898 1.0898 0.8051 0.8051 0.8096 0.8096 0.7012
0.7012 0.2212 0.5751 0.5751 0.4956 0.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78133.81721948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23783472
PAW double counting = 82198.47666783 -81802.11756504
entropy T*S EENTRO = 0.06292731
eigenvalues EBANDS = -5204.37224012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98625110 eV
energy without entropy = -846.04917841 energy(sigma->0) = -846.00722687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.7341421E-02 (-0.9495546E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6729839 magnetization
Broyden mixing:
rms(total) = 0.25791E+00 rms(broyden)= 0.25791E+00
rms(prec ) = 0.26759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
4.3606 3.1119 1.7189 2.4724 1.3595 1.3595 1.7608 1.7608 1.2478 1.2478
0.9910 0.9910 0.3732 1.0917 1.0917 0.8325 0.8325 0.2212 0.8503 0.7418
0.7418 0.6278 0.6278 0.6369 0.6369 0.5205 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78133.49303121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20999326
PAW double counting = 82215.04815124 -81818.62632281
entropy T*S EENTRO = 0.06411739
eigenvalues EBANDS = -5204.72516122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97890968 eV
energy without entropy = -846.04302707 energy(sigma->0) = -846.00028214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) : 0.3995059E-01 (-0.2380054E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6750427 magnetization
Broyden mixing:
rms(total) = 0.21027E+00 rms(broyden)= 0.21026E+00
rms(prec ) = 0.21793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
4.3091 3.1302 1.7200 2.3956 1.3617 1.3617 1.7826 1.7826 1.3848 1.3848
0.3732 1.1002 1.1002 0.9230 0.9230 1.1089 1.1089 0.9837 0.7882 0.7882
0.2212 0.6584 0.6584 0.6321 0.6090 0.6090 0.5082 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78134.26563313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19351431
PAW double counting = 82217.06843456 -81820.58977543
entropy T*S EENTRO = 0.06187569
eigenvalues EBANDS = -5203.95071876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93895909 eV
energy without entropy = -846.00083478 energy(sigma->0) = -845.95958432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.1735958E-01 (-0.1012449E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6756520 magnetization
Broyden mixing:
rms(total) = 0.20398E+00 rms(broyden)= 0.20398E+00
rms(prec ) = 0.21053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
4.4663 3.3087 1.7199 2.3476 2.3476 2.4995 1.3594 1.3594 1.2403 1.2403
1.4659 0.3732 0.9247 0.9247 1.0934 1.0934 0.9255 0.9255 0.2212 0.8400
0.8400 0.8015 0.8015 0.6519 0.6519 0.5977 0.5568 0.5568 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78136.25209310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19123838
PAW double counting = 82214.86362345 -81818.39272032
entropy T*S EENTRO = 0.06751496
eigenvalues EBANDS = -5201.94250655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92159951 eV
energy without entropy = -845.98911447 energy(sigma->0) = -845.94410450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2741507E-01 (-0.6970298E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6767644 magnetization
Broyden mixing:
rms(total) = 0.14758E+00 rms(broyden)= 0.14756E+00
rms(prec ) = 0.15216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
4.5799 3.4628 1.7196 2.5457 2.2056 2.2056 1.3587 1.3587 1.6030 1.1715
1.1715 0.3732 0.9651 0.9651 1.0572 1.0572 0.9273 0.9273 0.9424 0.9424
0.2212 0.7160 0.7160 0.6568 0.6568 0.5897 0.5593 0.5593 0.5053 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78139.17639008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16541785
PAW double counting = 82169.90954359 -81773.39899005
entropy T*S EENTRO = 0.07875656
eigenvalues EBANDS = -5199.01586598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89418444 eV
energy without entropy = -845.97294100 energy(sigma->0) = -845.92043663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2394898E-02 (-0.2956124E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6784581 magnetization
Broyden mixing:
rms(total) = 0.10434E+00 rms(broyden)= 0.10434E+00
rms(prec ) = 0.10862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
4.7870 3.4787 1.7193 2.5766 2.3101 2.3101 1.3581 1.3581 1.6552 1.0844
1.0844 1.0750 1.0750 0.3732 1.0499 1.0499 0.8852 0.8852 0.9850 0.8273
0.2212 0.7070 0.7070 0.6848 0.6848 0.5728 0.5728 0.6305 0.5146 0.5146
0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78140.13198601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15719181
PAW double counting = 82166.88233257 -81770.34903513
entropy T*S EENTRO = 0.07799747
eigenvalues EBANDS = -5198.07163394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89178954 eV
energy without entropy = -845.96978702 energy(sigma->0) = -845.91778870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.9063763E-02 (-0.1337502E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6786408 magnetization
Broyden mixing:
rms(total) = 0.72109E-01 rms(broyden)= 0.72096E-01
rms(prec ) = 0.77840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
4.9501 3.5368 1.7192 2.5528 2.3564 2.3564 1.3581 1.3581 1.7608 1.2008
1.2008 1.0378 1.0378 0.3732 0.7533 0.7533 1.0196 1.0196 0.8621 0.8621
0.8847 0.8847 0.2212 0.7247 0.7247 0.6491 0.6491 0.6110 0.5388 0.5388
0.5116 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78140.65656224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14651795
PAW double counting = 82160.35113030 -81763.79139474
entropy T*S EENTRO = 0.08787651
eigenvalues EBANDS = -5197.56363724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88272578 eV
energy without entropy = -845.97060229 energy(sigma->0) = -845.91201795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2220562E-02 (-0.1092448E-02)
number of electron 560.0000028 magnetization
augmentation part 41.6771626 magnetization
Broyden mixing:
rms(total) = 0.54333E-01 rms(broyden)= 0.54320E-01
rms(prec ) = 0.62371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
4.9249 3.5367 1.7192 2.5504 2.3374 2.3374 1.3580 1.3580 1.8053 1.0640
1.0640 1.1795 1.1795 0.3732 0.7773 0.7773 1.0204 1.0204 0.8557 0.8557
0.8832 0.8832 0.2212 0.7287 0.7287 0.6438 0.6438 0.6145 0.5396 0.5396
0.5124 0.1631 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78141.40281959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15253003
PAW double counting = 82154.41596739 -81757.85559672
entropy T*S EENTRO = 0.09344128
eigenvalues EBANDS = -5196.82737128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88050522 eV
energy without entropy = -845.97394650 energy(sigma->0) = -845.91165231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2874122E-03 (-0.1291659E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6781768 magnetization
Broyden mixing:
rms(total) = 0.50641E-01 rms(broyden)= 0.50641E-01
rms(prec ) = 0.58689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
4.9308 3.5418 1.7192 2.5637 2.3114 2.3114 1.3580 1.3580 1.7838 1.2012
1.2012 1.0531 1.0531 0.3732 0.7698 0.7698 1.0023 1.0023 0.9278 0.9278
0.8575 0.8575 0.7222 0.7222 0.6518 0.6518 0.2212 0.6068 0.5310 0.5310
0.5082 0.3033 0.2620 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78141.28212405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14951221
PAW double counting = 82157.98334107 -81761.41817308
entropy T*S EENTRO = 0.09206104
eigenvalues EBANDS = -5196.94875348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88079263 eV
energy without entropy = -845.97285367 energy(sigma->0) = -845.91147964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3307407E-03 (-0.6394423E-05)
number of electron 560.0000028 magnetization
augmentation part 41.6784050 magnetization
Broyden mixing:
rms(total) = 0.50313E-01 rms(broyden)= 0.50313E-01
rms(prec ) = 0.57971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
4.9665 3.5430 1.7192 2.5763 2.3085 2.3085 1.3578 1.3578 1.8673 1.2695
1.2695 1.0068 1.0068 0.6410 0.3732 0.8662 0.8662 1.0219 1.0219 0.8821
0.8821 0.8848 0.8848 0.2212 0.7092 0.7092 0.6292 0.6292 0.6049 0.6049
0.6453 0.5693 0.5109 0.5109 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78141.34370112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14977176
PAW double counting = 82158.13863133 -81761.57352839
entropy T*S EENTRO = 0.09095582
eigenvalues EBANDS = -5196.88659644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88112337 eV
energy without entropy = -845.97207919 energy(sigma->0) = -845.91144198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.1239756E-04 (-0.1545029E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6781739 magnetization
Broyden mixing:
rms(total) = 0.41111E-01 rms(broyden)= 0.41107E-01
rms(prec ) = 0.51090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
4.9900 3.5522 1.7192 2.5711 2.2887 2.2887 1.3576 1.3576 1.9061 1.3021
1.3021 0.7888 1.0504 1.0504 0.3732 0.9051 0.9051 1.0350 1.0350 0.8844
0.8844 0.8627 0.8627 0.6769 0.6769 0.2212 0.7106 0.7106 0.6290 0.6290
0.6160 0.5376 0.5376 0.5209 0.3462 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78142.34125031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14582830
PAW double counting = 82165.75462410 -81769.17321669
entropy T*S EENTRO = 0.09373609
eigenvalues EBANDS = -5195.90420093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88113577 eV
energy without entropy = -845.97487186 energy(sigma->0) = -845.91238113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2527257E-02 (-0.5812285E-03)
number of electron 560.0000028 magnetization
augmentation part 41.6780160 magnetization
Broyden mixing:
rms(total) = 0.36567E-01 rms(broyden)= 0.36559E-01
rms(prec ) = 0.46707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
4.7293 3.6596 1.7197 2.5984 2.2371 2.2371 1.3573 1.3573 1.8962 1.1030
1.3160 1.3160 1.3294 1.3294 1.0319 1.0319 0.3732 0.8188 0.8188 1.0588
0.9760 0.9760 0.8852 0.8852 0.8817 0.7423 0.7423 0.2212 0.6785 0.6785
0.6533 0.5382 0.5382 0.5715 0.4933 0.4933 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78143.25393239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13680441
PAW double counting = 82180.50082624 -81783.87695514
entropy T*S EENTRO = 0.09190597
eigenvalues EBANDS = -5195.02565579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88366303 eV
energy without entropy = -845.97556900 energy(sigma->0) = -845.91429835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.2675778E-02 (-0.4470217E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6806508 magnetization
Broyden mixing:
rms(total) = 0.33099E-01 rms(broyden)= 0.33015E-01
rms(prec ) = 0.35741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
4.5272 4.2307 1.7201 2.7462 2.2932 2.2932 2.4398 1.3571 1.3571 1.1998
1.3823 1.3823 1.0956 1.0956 1.1353 1.1353 0.3732 0.8792 0.8792 1.0344
1.0344 0.9592 0.9592 0.8210 0.8210 0.2212 0.6752 0.6752 0.7239 0.7239
0.6177 0.6177 0.5992 0.5417 0.5417 0.4913 0.4913 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78143.78322427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13606545
PAW double counting = 82183.29158695 -81786.68605896
entropy T*S EENTRO = 0.07215138
eigenvalues EBANDS = -5194.46020302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88633880 eV
energy without entropy = -845.95849019 energy(sigma->0) = -845.91038926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.7018574E-02 (-0.2329742E-02)
number of electron 560.0000029 magnetization
augmentation part 41.6799114 magnetization
Broyden mixing:
rms(total) = 0.55927E-01 rms(broyden)= 0.55906E-01
rms(prec ) = 0.58614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
4.4802 4.4201 2.8098 2.4270 2.4270 1.7202 2.4262 1.3571 1.3571 1.2278
1.2183 1.2183 1.0660 1.0660 1.3282 1.3282 0.3732 0.8925 0.8925 1.0284
1.0284 0.9448 0.9448 0.8255 0.8255 0.2212 0.6831 0.6831 0.6955 0.6955
0.6565 0.5511 0.5511 0.5597 0.4955 0.4955 0.5051 0.4671 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78145.12082730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14277334
PAW double counting = 82217.63899175 -81821.02472355
entropy T*S EENTRO = 0.06595144
eigenvalues EBANDS = -5193.13886673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89335738 eV
energy without entropy = -845.95930882 energy(sigma->0) = -845.91534119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2421826E-03 (-0.6408055E-03)
number of electron 560.0000029 magnetization
augmentation part 41.6805457 magnetization
Broyden mixing:
rms(total) = 0.56885E-01 rms(broyden)= 0.56882E-01
rms(prec ) = 0.60196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
4.4346 4.5527 2.8113 2.5705 2.5705 2.4709 1.7204 1.3570 1.3570 1.2566
1.2480 1.2480 1.3245 1.3245 1.0510 1.0510 0.3732 0.8976 0.8976 1.0391
1.0391 0.9471 0.9471 0.8122 0.8122 0.7080 0.7080 0.2212 0.6997 0.6997
0.5097 0.5097 0.5831 0.5831 0.6076 0.5342 0.5342 0.4898 0.4898 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78144.96322291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13003020
PAW double counting = 82221.08807721 -81824.45356740
entropy T*S EENTRO = 0.06834233
eigenvalues EBANDS = -5193.30660267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89359956 eV
energy without entropy = -845.96194189 energy(sigma->0) = -845.91638034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2310965E-03 (-0.8192110E-04)
number of electron 560.0000029 magnetization
augmentation part 41.6816382 magnetization
Broyden mixing:
rms(total) = 0.51444E-01 rms(broyden)= 0.51442E-01
rms(prec ) = 0.55113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
4.4158 4.5119 2.6206 2.6206 2.8232 1.7205 2.4682 1.3570 1.3570 1.2656
1.2515 1.2515 1.0454 1.0454 1.3213 1.3213 0.3732 0.8972 0.8972 1.0381
1.0381 0.9464 0.9464 0.8137 0.8137 0.5233 0.5233 0.7063 0.7063 0.7005
0.7005 0.2212 0.5810 0.5810 0.6109 0.5248 0.5248 0.4914 0.4914 0.3849
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78144.87234894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12192405
PAW double counting = 82227.68741710 -81831.03426130
entropy T*S EENTRO = 0.06897600
eigenvalues EBANDS = -5193.40841906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89336846 eV
energy without entropy = -845.96234447 energy(sigma->0) = -845.91636046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.2861767E-04 (-0.1001457E-04)
number of electron 560.0000029 magnetization
augmentation part 41.6816789 magnetization
Broyden mixing:
rms(total) = 0.52598E-01 rms(broyden)= 0.52598E-01
rms(prec ) = 0.56195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
4.4105 4.5070 2.6218 2.6218 2.8226 1.7205 2.4658 1.3570 1.3570 1.2674
1.2512 1.2512 1.3187 1.3187 1.0444 1.0444 0.3732 0.8967 0.8967 1.0377
1.0377 0.9469 0.9469 0.8140 0.8140 0.5160 0.5160 0.7073 0.7073 0.7002
0.7002 0.6137 0.5803 0.5803 0.2212 0.5223 0.5223 0.4906 0.4906 0.1363
0.1363 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78144.90011472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12200351
PAW double counting = 82227.47280353 -81830.81994384
entropy T*S EENTRO = 0.06887006
eigenvalues EBANDS = -5193.38030205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89333985 eV
energy without entropy = -845.96220991 energy(sigma->0) = -845.91629653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.8563161E-04 (-0.9474231E-06)
number of electron 560.0000029 magnetization
augmentation part 41.6814881 magnetization
Broyden mixing:
rms(total) = 0.53989E-01 rms(broyden)= 0.53989E-01
rms(prec ) = 0.57691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
4.4655 4.5213 2.5963 2.5963 2.8100 1.7202 2.4641 1.3570 1.3570 1.2010
0.8550 1.2685 1.2685 1.0800 1.0800 1.3171 1.3171 0.3732 0.8976 0.8976
1.0371 1.0371 0.9486 0.9486 0.8140 0.8140 0.6003 0.6003 0.7115 0.7115
0.6930 0.6930 0.2212 0.6372 0.5776 0.5776 0.5469 0.5036 0.4839 0.4621
0.4621 0.3840 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78144.84765492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12367846
PAW double counting = 82225.76091926 -81829.11223727
entropy T*S EENTRO = 0.06933562
eigenvalues EBANDS = -5193.43081030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89342548 eV
energy without entropy = -845.96276109 energy(sigma->0) = -845.91653735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2617046E-05 (-0.1182224E-05)
number of electron 560.0000029 magnetization
augmentation part 41.6814881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46136.82617268
-Hartree energ DENC = -78144.84539416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12378594
PAW double counting = 82225.72103538 -81829.07254570
entropy T*S EENTRO = 0.06934836
eigenvalues EBANDS = -5193.43300159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89342809 eV
energy without entropy = -845.96277646 energy(sigma->0) = -845.91654422
--------------------------------------------------------------------------------------------------------
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 -90.1405 2 -90.1948 3 -89.9322 4 -89.9758 5 -89.8245
6 -90.1900 7 -90.0754 8 -90.0203 9 -90.1389 10 -89.6535
11 -89.8379 12 -90.2337 13 -90.1398 14 -90.0338 15 -90.2970
16 -90.1713 17 -90.9207 18 -90.0160 19 -90.1935 20 -90.1592
21 -90.2268 22 -90.0851 23 -90.0650 24 -90.3848 25 -89.9642
26 -90.3662 27 -90.0993 28 -91.0275 29 -90.5274 30 -90.3242
31 -90.4971 32 -75.1797 33 -76.1357 34 -76.0957 35 -75.7013
36 -76.4844 37 -75.9113 38 -76.0949 39 -75.4734 40 -76.1123
41 -76.0400 42 -76.0914 43 -75.4153 44 -76.0651 45 -76.1021
46 -76.0711 47 -76.4931 48 -75.5718 49 -75.7650 50 -76.0236
51 -75.7767 52 -76.3703 53 -76.0283 54 -76.0790 55 -75.9349
56 -76.0513 57 -76.0857 58 -75.9329 59 -76.1030 60 -75.9994
61 -75.9582 62 -76.2689 63 -75.5830 64 -76.3231 65 -76.0850
66 -76.6820 67 -76.5956 68 -76.2507 69 -76.0684 70 -76.3633
71 -76.1082 72 -76.1224 73 -76.0994 74 -76.3173 75 -76.1494
76 -76.4333 77 -76.1718 78 -76.0526 79 -75.6351 80 -75.9294
81 -75.9946 82 -76.2797 83 -76.5721 84 -76.0668 85 -76.0609
86 -76.7013 87 -75.8768 88 -76.3452 89 -76.0013 90 -76.2723
91 -76.0610 92 -75.6571 93 -76.0737 94 -75.5910 95 -76.0214
96 -76.1870 97 -76.0815 98 -76.1095 99 -75.5639 100 -75.4371
101 -77.3219 102 -38.8426 103 -40.7148 104 -39.0109 105 -40.6392
106 -39.0112 107 -40.7888 108 -39.0596 109 -40.7731 110 -40.1548
111 -40.1393 112 -40.3784 113 -39.9988 114 -39.7702 115 -39.7632
116 -41.0514 117 -40.1172
E-fermi : -2.0669 XC(G=0): -6.1620 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2235 2.00000
2 -22.1502 2.00000
3 -21.7272 2.00000
4 -21.5624 2.00000
5 -21.5242 2.00000
6 -21.4384 2.00000
7 -21.3896 2.00000
8 -21.3646 2.00000
9 -21.3439 2.00000
10 -21.3362 2.00000
11 -21.3306 2.00000
12 -21.2798 2.00000
13 -21.2313 2.00000
14 -21.1191 2.00000
15 -21.0606 2.00000
16 -20.9318 2.00000
17 -20.8864 2.00000
18 -20.8648 2.00000
19 -20.8595 2.00000
20 -20.8483 2.00000
21 -20.8283 2.00000
22 -20.7855 2.00000
23 -20.7605 2.00000
24 -20.6722 2.00000
25 -20.5228 2.00000
26 -20.4894 2.00000
27 -20.4176 2.00000
28 -20.3963 2.00000
29 -20.3585 2.00000
30 -20.3552 2.00000
31 -20.3354 2.00000
32 -20.3149 2.00000
33 -20.2357 2.00000
34 -20.1908 2.00000
35 -20.1464 2.00000
36 -20.1028 2.00000
37 -20.0877 2.00000
38 -20.0549 2.00000
39 -20.0229 2.00000
40 -19.9831 2.00000
41 -19.9364 2.00000
42 -19.8977 2.00000
43 -19.8817 2.00000
44 -19.8413 2.00000
45 -19.8151 2.00000
46 -19.7904 2.00000
47 -19.7865 2.00000
48 -19.7712 2.00000
49 -19.7669 2.00000
50 -19.7594 2.00000
51 -19.7479 2.00000
52 -19.7437 2.00000
53 -19.7294 2.00000
54 -19.7100 2.00000
55 -19.7030 2.00000
56 -19.7023 2.00000
57 -19.6810 2.00000
58 -19.6789 2.00000
59 -19.6633 2.00000
60 -19.6510 2.00000
61 -19.6467 2.00000
62 -19.6239 2.00000
63 -19.6155 2.00000
64 -19.5952 2.00000
65 -19.5805 2.00000
66 -19.5288 2.00000
67 -19.4273 2.00000
68 -19.3714 2.00000
69 -19.2671 2.00000
70 -19.0468 2.00000
71 -11.5614 2.00000
72 -11.1167 2.00000
73 -10.9463 2.00000
74 -10.8308 2.00000
75 -10.8235 2.00000
76 -10.7438 2.00000
77 -10.7252 2.00000
78 -10.6888 2.00000
79 -10.6262 2.00000
80 -10.5644 2.00000
81 -10.3237 2.00000
82 -10.1599 2.00000
83 -10.0305 2.00000
84 -9.9615 2.00000
85 -9.8314 2.00000
86 -9.7809 2.00000
87 -9.7458 2.00000
88 -9.7078 2.00000
89 -9.6781 2.00000
90 -9.6092 2.00000
91 -9.5434 2.00000
92 -9.3882 2.00000
93 -9.2216 2.00000
94 -8.9471 2.00000
95 -8.8955 2.00000
96 -8.8472 2.00000
97 -8.8100 2.00000
98 -8.7507 2.00000
99 -8.7119 2.00000
100 -8.6116 2.00000
101 -8.6032 2.00000
102 -8.5510 2.00000
103 -8.4821 2.00000
104 -8.2786 2.00000
105 -8.2390 2.00000
106 -8.2151 2.00000
107 -8.1126 2.00000
108 -8.0951 2.00000
109 -8.0697 2.00000
110 -8.0318 2.00000
111 -7.9919 2.00000
112 -7.9735 2.00000
113 -7.9125 2.00000
114 -7.8836 2.00000
115 -7.8678 2.00000
116 -7.8567 2.00000
117 -7.8370 2.00000
118 -7.8047 2.00000
119 -7.7792 2.00000
120 -7.7752 2.00000
121 -7.7333 2.00000
122 -7.6643 2.00000
123 -7.6337 2.00000
124 -7.6212 2.00000
125 -7.6004 2.00000
126 -7.5778 2.00000
127 -7.5323 2.00000
128 -7.5162 2.00000
129 -7.5034 2.00000
130 -7.4375 2.00000
131 -7.4123 2.00000
132 -7.4052 2.00000
133 -7.3753 2.00000
134 -7.3419 2.00000
135 -7.2382 2.00000
136 -7.2126 2.00000
137 -7.1193 2.00000
138 -6.9209 2.00000
139 -6.8279 2.00000
140 -6.7824 2.00000
141 -6.6536 2.00000
142 -6.3214 2.00000
143 -6.0755 2.00000
144 -5.9498 2.00000
145 -5.7915 2.00000
146 -5.7083 2.00000
147 -5.6731 2.00000
148 -5.5968 2.00000
149 -5.5046 2.00000
150 -5.4679 2.00000
151 -5.4398 2.00000
152 -5.4244 2.00000
153 -5.3864 2.00000
154 -5.3795 2.00000
155 -5.3532 2.00000
156 -5.3152 2.00000
157 -5.3098 2.00000
158 -5.2883 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 57645.03909 57457.00023-68965.40174 -18.02431 354.74342 -112.25004
Hartree 67699.52774 67246.15568-56802.55324 29.68348 377.12125 -50.81458
E(xc) -2610.98736 -2609.43647 -2610.77293 0.76133 -0.18693 -0.42177
Local ************************117864.34021 9.87579 -745.56565 129.83444
n-local -803.04492 -796.66884 -782.51630 -10.44932 -3.25625 0.48405
augment 336.30282 331.28920 329.96020 -0.12033 1.24736 2.00578
Kinetic 10546.14456 10465.61290 10441.82146 -3.05984 18.89617 31.42443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0489968 -25.4898447 -41.5251516 8.6668060 2.9993646 0.2623130
in kB -11.5591557 -18.3588474 -29.9081431 6.2421946 2.1602673 0.1889287
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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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.110E+03 -.888E+02 0.709E+02 -.568E-13 0.853E-13 0.219E-11 0.111E+03 0.882E+02 -.862E+02 -.657E-01 0.635E+00 0.153E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.009112 0.124719 0.174467
3.61639 1.20186 7.19583 -0.072766 -0.071383 0.027044
2.94533 0.85555 14.26564 0.070038 0.124382 -0.125108
0.95336 3.86737 3.50655 -0.019934 -0.039610 0.044117
0.88511 3.71588 10.83686 -0.106515 0.456877 -0.557116
3.39957 3.60760 5.35624 -0.025108 0.010747 0.034190
3.34620 3.37999 12.55776 -0.185189 -0.229952 0.245707
1.23036 6.14443 8.94875 -0.115225 -0.211478 0.323998
3.67381 6.07690 7.18436 -0.037239 0.019518 0.150243
3.23993 5.74882 14.46238 -0.173662 0.160082 -0.009385
1.08088 8.72505 3.43409 -0.088604 0.148492 -0.035549
0.83505 8.52989 10.86021 0.433954 -0.216394 0.068454
3.47900 8.48857 5.35309 -0.065679 -0.017891 -0.015827
3.35397 8.17343 12.63320 -0.020799 -0.064901 0.126148
6.06295 1.68164 9.06016 0.029880 -0.041730 -0.117801
8.44711 0.95776 7.22042 0.094101 -0.044570 -0.014898
7.91167 1.20446 14.46035 -0.165105 0.011447 0.114764
5.78885 3.58967 3.47989 0.041865 -0.038279 0.098847
5.82152 4.13223 10.79981 -0.265080 0.840457 -0.155573
8.22723 3.38064 5.37634 0.047677 0.034937 0.030090
8.14591 3.44633 12.55648 0.009957 -0.033649 0.055955
6.13485 6.60862 9.02305 -0.056704 -0.066238 0.200366
8.50944 5.88563 7.14719 0.073795 0.064238 0.106851
7.94340 6.40429 15.27145 -0.112495 -0.049869 0.142636
5.86005 8.46696 3.45793 0.056367 0.017609 0.151653
5.72428 9.00627 10.85230 0.299255 -0.674344 0.622881
8.32562 8.27961 5.30484 0.087046 0.002441 -0.079211
8.17300 8.34636 12.76467 0.002959 -0.084792 0.198982
9.39786 3.77319 15.24432 0.009979 0.105635 0.107166
5.25149 2.16452 15.23160 0.052888 0.066126 0.059435
5.51967 5.02089 16.55654 -0.045459 0.099661 -0.095909
0.67119 0.16173 2.42132 0.021092 -0.026124 0.003788
0.76780 0.29346 10.27278 -0.112258 -0.008094 -0.068949
2.91128 2.35946 6.28834 0.012833 0.043334 -0.026468
2.93840 1.81583 12.93745 0.000854 0.050315 -0.134383
1.47831 2.63152 2.52086 0.022484 0.092059 -0.014926
1.49556 2.70844 9.72226 -0.031940 -0.218508 -0.161806
4.04844 4.78404 6.27610 0.020879 -0.110852 -0.073632
3.47597 4.24466 13.92891 -0.017036 0.115302 0.078745
4.50654 3.02370 4.31286 0.064708 0.003918 -0.051018
4.34341 3.66693 11.26079 -0.316209 -0.634335 0.956823
2.14386 4.25717 4.55451 -0.058197 0.017284 -0.035091
1.90938 3.96367 12.03139 -0.017775 -0.008539 -0.030979
2.57870 0.69806 8.34730 0.046699 -0.002183 -0.071155
1.46730 0.69904 14.92433 -0.145558 -0.010084 0.097566
0.11021 1.42344 7.87481 -0.065356 0.015622 -0.074828
8.73105 2.25354 15.43018 0.063126 0.038631 0.017147
0.46855 5.08377 2.57039 0.020949 -0.010634 0.018574
0.66453 5.14960 10.10374 -0.280323 0.193863 -0.502943
2.97805 7.24526 6.28421 -0.002022 0.051678 -0.044765
3.72215 6.71367 13.22306 -0.002622 -0.069065 -0.077026
1.58928 7.44464 2.49881 0.018961 -0.119646 -0.013395
1.37728 7.59736 9.65529 -0.045849 0.111061 -0.037306
4.08337 9.68223 6.28579 0.031287 -0.039637 -0.016748
3.65381 9.20453 13.85585 0.031907 -0.143449 -0.072495
4.61780 7.90053 4.34818 0.055601 0.007333 -0.036812
4.25961 8.49336 11.33067 0.291226 0.076711 -0.262861
2.24916 9.12422 4.50229 0.026452 0.019400 0.036490
1.80292 8.40495 12.17170 -0.021112 -0.007654 -0.037078
2.67365 5.63953 8.39714 0.087192 0.025871 -0.129749
0.25361 6.27231 7.66067 -0.037483 0.053201 -0.124925
8.98622 5.24053 15.91829 -0.047627 0.096706 -0.037630
5.41072 9.63904 2.44869 0.029440 0.011558 -0.010663
5.58200 0.79556 10.34351 0.091468 -0.034886 0.195017
7.93904 1.91280 6.00913 -0.032667 0.068617 -0.017031
7.63503 1.95870 13.03000 0.018888 0.089235 -0.046011
6.31234 2.32119 2.53686 -0.020950 0.034633 -0.030439
6.39338 3.17739 9.61049 0.076544 -0.080426 0.141156
8.53974 4.34863 6.64330 -0.023885 -0.121662 -0.104542
8.97371 4.18069 13.72542 -0.024094 0.008839 -0.063952
9.47558 3.22251 4.35528 0.067367 0.001533 -0.043512
9.19630 3.19497 11.41241 1.109850 -0.340378 -1.811724
6.95325 3.96298 4.55802 -0.083349 0.009509 -0.057707
6.85756 4.25300 12.05035 -0.011671 0.035177 -0.023109
7.36775 0.96360 8.43014 -0.077587 0.027344 0.030483
6.49192 1.03211 15.28546 -0.065073 0.030034 -0.059902
4.92637 1.82554 7.91693 0.050497 0.011009 0.034392
3.82341 1.44466 15.52009 -0.001850 0.030583 -0.045400
5.37401 4.77851 2.47698 0.014706 0.017084 -0.025083
5.70209 5.65574 10.26315 -0.192384 0.073398 -0.384751
8.02405 6.79255 5.89061 -0.052413 0.031590 -0.019232
8.13480 7.00084 13.72569 0.020771 0.062499 0.066006
6.35244 7.18407 2.51896 0.003397 -0.001267 -0.047429
6.29235 8.10836 9.62738 -0.001770 0.099403 -0.105109
8.64195 9.21814 6.59683 -0.005723 -0.025531 -0.006769
8.60681 9.54174 13.92596 -0.005059 -0.076068 -0.056838
9.57290 8.14634 4.28435 0.050467 -0.070238 0.022289
9.10077 8.08767 11.38626 -0.780625 0.404578 1.766715
7.05564 8.87635 4.48975 -0.134101 0.046232 -0.075558
6.73137 8.83764 12.16302 -0.003570 0.023135 -0.018571
7.53745 6.07474 8.42896 -0.012009 -0.015920 -0.054051
6.48597 5.68869 15.36159 0.239201 0.018554 -0.003039
5.04257 6.65376 7.83014 -0.016582 0.012708 -0.094603
4.10872 5.80114 15.84328 0.440150 -0.045957 -0.077192
5.35279 3.40975 16.24876 0.101552 -0.075610 0.041504
5.26872 2.63718 13.64449 0.010133 -0.116913 0.075356
8.10074 7.60925 16.38912 0.019120 -0.098909 -0.143512
1.17581 3.57063 15.76683 0.045736 0.017141 0.016992
1.73385 6.31500 14.77500 0.100120 0.102255 -0.178444
6.51904 4.95342 17.93444 0.134004 0.214965 -0.298833
4.33414 5.71295 18.05357 -0.795353 0.187359 -0.491699
0.97890 1.10553 2.51757 -0.011253 -0.095288 -0.001710
1.91994 2.91559 1.70414 0.001547 -0.019883 0.016108
0.90863 5.97807 2.57133 0.006479 0.014579 0.001230
2.02044 7.69333 1.66475 -0.005185 0.009656 0.018343
5.74587 0.83143 2.53578 -0.006467 -0.049928 -0.021480
6.68857 2.58671 1.68167 0.001962 -0.018989 0.024674
5.74850 5.70069 2.54215 0.006084 0.000562 -0.000481
6.74205 7.43679 1.66582 0.009204 -0.021322 0.034915
5.98578 2.20697 13.12559 -0.022869 0.001385 -0.006936
0.78664 0.14371 14.50038 -0.081951 -0.047783 -0.022275
7.49579 8.36287 16.28035 0.061525 0.033283 0.008193
1.44563 2.62998 15.79807 0.023786 -0.017723 -0.014032
1.17861 5.97107 15.49401 0.119638 -0.119301 0.158472
7.45725 5.17122 17.82647 0.265244 -0.044409 -0.202369
4.82806 6.17097 18.74440 0.447051 0.089272 0.365827
3.99755 6.34554 17.33029 -0.475684 -0.285092 0.696535
-----------------------------------------------------------------------------------
total drift: 0.089819 0.052449 -0.011638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8934280946 eV
energy without entropy= -845.9627764593 energy(sigma->0) = -845.91654422
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.633 0.993 0.509 2.134
4 0.627 0.982 0.503 2.112
5 0.625 0.999 0.532 2.155
6 0.618 0.974 0.509 2.102
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.110
10 0.624 0.978 0.502 2.105
11 0.628 0.985 0.506 2.118
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 2.128
15 0.619 0.983 0.518 2.121
16 0.618 0.983 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.628 0.982 0.501 2.110
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.117
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.620 0.988 0.524 2.132
24 0.618 0.933 0.456 2.007
25 0.629 0.982 0.500 2.111
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.519 2.117
28 0.599 0.891 0.431 1.922
29 0.624 0.960 0.478 2.062
30 0.624 0.968 0.488 2.081
31 0.591 0.869 0.424 1.884
32 1.236 2.972 0.009 4.217
33 1.232 2.999 0.005 4.237
34 1.235 2.988 0.006 4.229
35 1.235 2.971 0.006 4.212
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.997 0.005 4.235
39 1.236 3.007 0.006 4.248
40 1.235 2.994 0.006 4.235
41 1.233 2.981 0.005 4.220
42 1.234 2.994 0.005 4.233
43 1.237 3.003 0.006 4.247
44 1.235 2.992 0.006 4.233
45 1.239 2.973 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.206
48 1.240 2.979 0.009 4.227
49 1.232 2.999 0.005 4.235
50 1.235 2.988 0.006 4.229
51 1.235 2.987 0.006 4.228
52 1.237 2.969 0.010 4.216
53 1.233 3.004 0.005 4.242
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.994 0.006 4.234
57 1.232 3.002 0.005 4.239
58 1.233 2.990 0.005 4.229
59 1.233 2.991 0.005 4.229
60 1.236 2.990 0.006 4.232
61 1.233 3.003 0.005 4.241
62 1.241 2.945 0.006 4.192
63 1.240 2.978 0.009 4.227
64 1.235 2.993 0.006 4.233
65 1.234 2.999 0.006 4.239
66 1.243 2.991 0.007 4.240
67 1.238 2.975 0.010 4.223
68 1.236 2.989 0.006 4.231
69 1.233 3.004 0.005 4.242
70 1.242 2.998 0.007 4.246
71 1.230 3.010 0.005 4.245
72 1.233 3.022 0.006 4.260
73 1.233 2.999 0.005 4.237
74 1.238 2.999 0.006 4.243
75 1.232 3.006 0.005 4.243
76 1.240 2.950 0.006 4.197
77 1.231 3.006 0.005 4.242
78 1.244 2.972 0.008 4.223
79 1.240 2.979 0.009 4.227
80 1.234 3.002 0.006 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.965 0.004 4.199
83 1.238 2.974 0.010 4.222
84 1.234 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.234 2.947 0.005 4.186
87 1.228 3.008 0.004 4.240
88 1.238 2.958 0.006 4.202
89 1.233 2.996 0.005 4.234
90 1.229 2.981 0.004 4.215
91 1.232 3.009 0.005 4.246
92 1.240 2.968 0.006 4.214
93 1.231 3.008 0.005 4.244
94 1.237 2.963 0.005 4.206
95 1.229 2.993 0.005 4.226
96 1.246 2.977 0.010 4.233
97 1.245 2.948 0.011 4.204
98 1.246 2.958 0.011 4.215
99 1.240 2.962 0.010 4.211
100 1.248 2.929 0.010 4.188
101 1.254 2.952 0.015 4.221
102 0.139 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 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.155 0.006 0.000 0.161
116 0.156 0.006 0.000 0.162
117 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 108.10 239.22 16.07 363.38
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1107.078
User time (sec): 831.468
System time (sec): 275.610
Elapsed time (sec): 1108.406
Maximum memory used (kb): 960556.
Average memory used (kb): N/A
Minor page faults: 386726
Major page faults: 0
Voluntary context switches: 35610