./iterations/neb0_image05_iter59_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 15:59:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.63 35 1.64 45 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 0.342 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 94 1.63 51 1.64 99 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 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 51 1.61 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 0.811 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 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 1.61 97 1.64 82 1.67 62 1.68
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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.566 0.516 0.707- 95 1.66 92 1.67 100 1.71 94 1.75 101 2.02
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.185 0.551- 3 1.64 7 1.65
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 0.355 0.437 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 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.513- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.564- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.680- 29 1.66 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 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 0.719 0.587- 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 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.597 0.675- 10 1.63 31 1.75
95 0.551 0.349 0.694- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.98 30 1.65
97 0.832 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.650 0.631- 114 0.97 10 1.64
100 0.674 0.512 0.764- 115 0.98 31 1.71
101 0.441 0.582 0.770- 116 0.97 117 0.99 31 2.02
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.771 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.125 0.611 0.662- 99 0.97
115 0.772 0.530 0.759- 100 0.98
116 0.497 0.632 0.797- 101 0.97
117 0.397 0.653 0.745- 101 0.99
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
0.301859700 0.088009980 0.608471180
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342037860 0.345504780 0.536401140
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331752380 0.591392850 0.616992840
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344120010 0.837941240 0.539270190
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810645310 0.124202180 0.617561380
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835907270 0.353893510 0.535938010
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814669940 0.657492530 0.652411650
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838429080 0.855973790 0.545360620
0.964317830 0.388419620 0.650914200
0.538681100 0.223112420 0.650336940
0.566114530 0.516123110 0.706578080
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300868000 0.185376380 0.551464980
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355198860 0.436552500 0.594527070
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195668640 0.406474720 0.513477370
0.264636230 0.071637870 0.356300840
0.149356820 0.071648280 0.637385280
0.011309780 0.146078830 0.336132900
0.896776990 0.231658890 0.658809370
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382153090 0.687849240 0.563744950
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375286110 0.943991420 0.591356850
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184980530 0.861964920 0.519553610
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922117330 0.538827170 0.679565820
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783251510 0.201791070 0.556316050
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921092270 0.429133990 0.585837180
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703788730 0.436919220 0.514377510
0.756106810 0.098888730 0.359836870
0.665193490 0.107151270 0.652548230
0.505562790 0.187344010 0.337930610
0.391723600 0.149119790 0.662154860
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834907200 0.718923830 0.586611690
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881869380 0.979039360 0.594660800
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690768260 0.907110990 0.519237380
0.773522520 0.623413830 0.359786520
0.667666930 0.583019910 0.656389600
0.517488120 0.682834440 0.334225970
0.424885860 0.597213670 0.674892340
0.551297670 0.349168730 0.694465640
0.540295230 0.269753650 0.582649340
0.832448880 0.781315300 0.699216810
0.121025740 0.367013630 0.673118610
0.177580040 0.649820870 0.630652260
0.674451850 0.512264670 0.764100290
0.440677000 0.582219970 0.769762470
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
0.613878840 0.226244080 0.560239110
0.079725470 0.014355770 0.618817880
0.770726230 0.858780490 0.694991660
0.148466620 0.270168360 0.674162060
0.124709810 0.611308290 0.661967420
0.772168900 0.529943100 0.758796630
0.496627720 0.632312310 0.797247830
0.397417570 0.652826950 0.745066330
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
0.30185970 0.08800998 0.60847118
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34203786 0.34550478 0.53640114
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33175238 0.59139285 0.61699284
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34412001 0.83794124 0.53927019
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81064531 0.12420218 0.61756138
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83590727 0.35389351 0.53593801
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81466994 0.65749253 0.65241165
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83842908 0.85597379 0.54536062
0.96431783 0.38841962 0.65091420
0.53868110 0.22311242 0.65033694
0.56611453 0.51612311 0.70657808
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30086800 0.18537638 0.55146498
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35519886 0.43655250 0.59452707
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19566864 0.40647472 0.51347737
0.26463623 0.07163787 0.35630084
0.14935682 0.07164828 0.63738528
0.01130978 0.14607883 0.33613290
0.89677699 0.23165889 0.65880937
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38215309 0.68784924 0.56374495
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37528611 0.94399142 0.59135685
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18498053 0.86196492 0.51955361
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92211733 0.53882717 0.67956582
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78325151 0.20179107 0.55631605
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92109227 0.42913399 0.58583718
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70378873 0.43691922 0.51437751
0.75610681 0.09888873 0.35983687
0.66519349 0.10715127 0.65254823
0.50556279 0.18734401 0.33793061
0.39172360 0.14911979 0.66215486
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83490720 0.71892383 0.58661169
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88186938 0.97903936 0.59466080
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69076826 0.90711099 0.51923738
0.77352252 0.62341383 0.35978652
0.66766693 0.58301991 0.65638960
0.51748812 0.68283444 0.33422597
0.42488586 0.59721367 0.67489234
0.55129767 0.34916873 0.69446564
0.54029523 0.26975365 0.58264934
0.83244888 0.78131530 0.69921681
0.12102574 0.36701363 0.67311861
0.17758004 0.64982087 0.63065226
0.67445185 0.51226467 0.76410029
0.44067700 0.58221997 0.76976247
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
0.61387884 0.22624408 0.56023911
0.07972547 0.01435577 0.61881788
0.77072623 0.85878049 0.69499166
0.14846662 0.27016836 0.67416206
0.12470981 0.61130829 0.66196742
0.77216890 0.52994310 0.75879663
0.49662772 0.63231231 0.79724783
0.39741757 0.65282695 0.74506633
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94141751 0.85759741 14.25506809
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33292636 3.36670914 12.56663426
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23270135 5.76272118 14.45471082
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35321550 8.16516758 12.63384944
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89918731 1.21026579 14.46803039
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14534793 3.44845161 12.55578420
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93840459 6.40681761 15.28449136
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16992125 8.34088252 12.77653409
9.39662152 3.78488507 15.24940959
5.24908102 2.17407882 15.23588572
5.51640114 5.02926874 16.55348515
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93175407 1.80636677 12.91954508
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46117136 4.25390726 13.92838995
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90665784 3.96081974 12.02958351
2.57870011 0.69806233 8.34730206
1.45538065 0.69816377 14.93245838
0.11020612 1.42343886 7.87481402
8.73848196 2.25735836 15.43437510
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72382200 6.70262311 13.20723629
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65690795 9.19855447 13.85411905
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80250948 8.39926201 12.17193572
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98540634 5.25050437 15.92065057
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63225335 1.96631676 13.03319440
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97541783 4.18161892 13.72480599
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85794260 4.25748069 12.05067170
7.36774671 0.96360343 8.43014304
6.48185823 1.04411626 15.28769112
4.92636561 1.82553998 7.91693019
3.81708011 1.45307095 15.51275217
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13560293 7.00542386 13.74295096
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59321744 9.54007282 13.93152293
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73106697 8.83917976 12.16452718
7.53745096 6.07474385 8.42896346
6.50596022 5.68113257 15.37768550
5.04256984 6.65375729 7.83013907
4.14022378 5.81944111 15.81116178
5.37202091 3.40241184 16.26971878
5.26480962 2.62856589 13.65012229
8.11164827 7.61338630 16.38102768
1.17931354 3.57629826 15.76960740
1.73039674 6.33206250 14.77471934
6.57207465 4.99167087 17.90109708
4.29409770 5.67333770 18.03374882
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
5.98183186 2.20459471 13.12510259
0.77687049 0.13988722 14.49746727
7.51020302 8.36823190 16.28204221
1.44670625 2.63260695 15.79405301
1.21521230 5.95678360 15.50836089
7.52426086 5.16393515 17.77684463
4.83929942 6.16145349 18.67766704
3.87256398 6.36135471 17.45517556
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1360 (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) : 0.4227448E+04 (-0.2387602E+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 = 46143.94542056
-Hartree energ DENC = -76251.62679686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26863063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190831
eigenvalues EBANDS = -1938.21157751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.44750154 eV
energy without entropy = 4227.43559323 energy(sigma->0) = 4227.44353210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4655845E+04 (-0.4560263E+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 = 46143.94542056
-Hartree energ DENC = -76251.62679686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26863063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01519657
eigenvalues EBANDS = -6594.06011504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.39774773 eV
energy without entropy = -428.41294431 energy(sigma->0) = -428.40281326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140024E+03 (-0.5117375E+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 = 46143.94542056
-Hartree energ DENC = -76251.62679686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26863063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02978933
eigenvalues EBANDS = -7108.07709309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.40013302 eV
energy without entropy = -942.42992235 energy(sigma->0) = -942.41006280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231793E+02 (-0.1227095E+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 = 46143.94542056
-Hartree energ DENC = -76251.62679686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26863063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02838099
eigenvalues EBANDS = -7120.39360989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.71805816 eV
energy without entropy = -954.74643916 energy(sigma->0) = -954.72751849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4051609E+00 (-0.4046308E+00)
number of electron 560.0000091 magnetization
augmentation part 51.8890052 magnetization
Broyden mixing:
rms(total) = 0.81123E+01 rms(broyden)= 0.81067E+01
rms(prec ) = 0.84246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -76251.62679686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26863063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02791438
eigenvalues EBANDS = -7120.79830422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12321910 eV
energy without entropy = -955.15113348 energy(sigma->0) = -955.13252390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080841E+03 (-0.4698495E+02)
number of electron 560.0000081 magnetization
augmentation part 42.2556516 magnetization
Broyden mixing:
rms(total) = 0.37445E+01 rms(broyden)= 0.37422E+01
rms(prec ) = 0.37781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -77570.66468762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.01796922
PAW double counting = 45833.46449727 -45436.79054855
entropy T*S EENTRO = 0.04361094
eigenvalues EBANDS = -5753.77259625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03916343 eV
energy without entropy = -847.08277437 energy(sigma->0) = -847.05370041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5189336E+00 (-0.1470657E+01)
number of electron 560.0000080 magnetization
augmentation part 41.5647360 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14582E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.2772 1.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -77792.21369818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16072957
PAW double counting = 65349.24173008 -64952.24074895
entropy T*S EENTRO = 0.07063513
eigenvalues EBANDS = -5543.20146907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52022987 eV
energy without entropy = -846.59086500 energy(sigma->0) = -846.54377491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3668869E+00 (-0.1202264E+00)
number of electron 560.0000083 magnetization
augmentation part 41.7859480 magnetization
Broyden mixing:
rms(total) = 0.61579E+00 rms(broyden)= 0.61560E+00
rms(prec ) = 0.63848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
1.0655 1.0655 2.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -77904.01808143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05875736
PAW double counting = 75237.61431619 -74840.64780461
entropy T*S EENTRO = 0.09474390
eigenvalues EBANDS = -5434.91786594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15334298 eV
energy without entropy = -846.24808688 energy(sigma->0) = -846.18492428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.7974285E-01 (-0.8933531E-01)
number of electron 560.0000080 magnetization
augmentation part 41.7321271 magnetization
Broyden mixing:
rms(total) = 0.15797E+00 rms(broyden)= 0.15764E+00
rms(prec ) = 0.17345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.4830 1.0950 1.0950 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78033.08171450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21804466
PAW double counting = 82223.12407953 -81826.67316605
entropy T*S EENTRO = 0.04042302
eigenvalues EBANDS = -5310.36385835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07360014 eV
energy without entropy = -846.11402316 energy(sigma->0) = -846.08707448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.3000754E-01 (-0.2858584E-01)
number of electron 560.0000080 magnetization
augmentation part 41.6840660 magnetization
Broyden mixing:
rms(total) = 0.13993E+00 rms(broyden)= 0.13942E+00
rms(prec ) = 0.15471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2198
2.5338 1.1131 1.1131 0.6694 0.6694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78065.37574140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29451446
PAW double counting = 82895.52799084 -82499.12959694
entropy T*S EENTRO = 0.04781927
eigenvalues EBANDS = -5279.07117038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04359260 eV
energy without entropy = -846.09141187 energy(sigma->0) = -846.05953236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.6673335E-02 (-0.7464709E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6856734 magnetization
Broyden mixing:
rms(total) = 0.87142E-01 rms(broyden)= 0.86607E-01
rms(prec ) = 0.98041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
2.5424 1.3550 1.0498 0.9000 0.9000 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78078.42914832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47673534
PAW double counting = 82901.81975802 -82505.38380286
entropy T*S EENTRO = 0.05014641
eigenvalues EBANDS = -5266.23319941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03691926 eV
energy without entropy = -846.08706568 energy(sigma->0) = -846.05363474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1333304E-01 (-0.3242510E-02)
number of electron 560.0000079 magnetization
augmentation part 41.6810273 magnetization
Broyden mixing:
rms(total) = 0.70298E-01 rms(broyden)= 0.70065E-01
rms(prec ) = 0.82131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.5355 1.5696 0.9985 0.8967 0.8967 0.5164 0.5164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78096.12975245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65373053
PAW double counting = 82565.50446743 -82168.98612136
entropy T*S EENTRO = 0.06826687
eigenvalues EBANDS = -5248.79676879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02358622 eV
energy without entropy = -846.09185309 energy(sigma->0) = -846.04634185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.1077474E-01 (-0.1433775E-02)
number of electron 560.0000079 magnetization
augmentation part 41.6817843 magnetization
Broyden mixing:
rms(total) = 0.64916E-01 rms(broyden)= 0.64737E-01
rms(prec ) = 0.77421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.5601 1.2225 1.2225 1.3473 1.0770 0.6590 0.6590 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78101.32695044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71146747
PAW double counting = 82449.53438135 -82052.98639669
entropy T*S EENTRO = 0.08334413
eigenvalues EBANDS = -5243.69124886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01281148 eV
energy without entropy = -846.09615561 energy(sigma->0) = -846.04059286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) : 0.1457554E-01 (-0.7938499E-03)
number of electron 560.0000078 magnetization
augmentation part 41.6824544 magnetization
Broyden mixing:
rms(total) = 0.72115E-01 rms(broyden)= 0.71231E-01
rms(prec ) = 0.91531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.5574 1.4101 1.4101 1.1324 1.1324 0.5688 0.5688 0.4368 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78108.58311432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77250245
PAW double counting = 82400.67269755 -82004.09800158
entropy T*S EENTRO = 0.10726432
eigenvalues EBANDS = -5236.53217591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99823594 eV
energy without entropy = -846.10550026 energy(sigma->0) = -846.03399071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3378039E-02 (-0.8579092E-03)
number of electron 560.0000078 magnetization
augmentation part 41.6830162 magnetization
Broyden mixing:
rms(total) = 0.60910E-01 rms(broyden)= 0.60896E-01
rms(prec ) = 0.82200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
2.5577 1.4078 1.4078 1.1325 1.1325 0.5606 0.5606 0.4563 0.2951 0.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78108.73663580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77189885
PAW double counting = 82406.89405411 -82010.32042053
entropy T*S EENTRO = 0.11354404
eigenvalues EBANDS = -5236.37989013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99485790 eV
energy without entropy = -846.10840194 energy(sigma->0) = -846.03270592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1213539E-02 (-0.4730956E-04)
number of electron 560.0000078 magnetization
augmentation part 41.6833348 magnetization
Broyden mixing:
rms(total) = 0.56013E-01 rms(broyden)= 0.56003E-01
rms(prec ) = 0.77294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
2.5583 1.4107 1.4107 1.1325 1.1325 0.5668 0.5668 0.4510 0.2907 0.1437
0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78108.81557040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77116247
PAW double counting = 82409.46083733 -82012.88793805
entropy T*S EENTRO = 0.11151252
eigenvalues EBANDS = -5236.29866687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99607144 eV
energy without entropy = -846.10758396 energy(sigma->0) = -846.03324228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.9264216E-03 (-0.6749813E-05)
number of electron 560.0000078 magnetization
augmentation part 41.6833396 magnetization
Broyden mixing:
rms(total) = 0.54764E-01 rms(broyden)= 0.54762E-01
rms(prec ) = 0.75783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
2.5667 1.3012 1.5674 1.5674 1.1243 1.1243 0.7386 0.7386 0.7207 0.4102
0.4102 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78109.08030548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77269244
PAW double counting = 82409.10189048 -82012.52866888
entropy T*S EENTRO = 0.11015314
eigenvalues EBANDS = -5236.03535112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99699786 eV
energy without entropy = -846.10715101 energy(sigma->0) = -846.03371558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.1275315E-01 ( 0.6993205E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6841904 magnetization
Broyden mixing:
rms(total) = 0.50195E-01 rms(broyden)= 0.49865E-01
rms(prec ) = 0.56121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
1.7258 2.5627 2.0446 1.0673 1.0673 1.0076 1.0076 0.8249 0.8249 0.4354
0.4354 0.3957 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78121.21434530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83738243
PAW double counting = 82337.69072183 -81941.08870708
entropy T*S EENTRO = 0.06059119
eigenvalues EBANDS = -5223.95798564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00975101 eV
energy without entropy = -846.07034220 energy(sigma->0) = -846.02994807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) :-0.3999082E-02 (-0.1625266E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6836355 magnetization
Broyden mixing:
rms(total) = 0.50077E-01 rms(broyden)= 0.49833E-01
rms(prec ) = 0.55787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0342
1.9125 2.5757 2.1842 1.0070 1.0070 0.9905 0.9905 0.7981 0.7981 0.5378
0.5378 0.4110 0.4110 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78128.27214040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87951748
PAW double counting = 82280.42904701 -81883.81793548
entropy T*S EENTRO = 0.05411760
eigenvalues EBANDS = -5216.94894787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01375009 eV
energy without entropy = -846.06786770 energy(sigma->0) = -846.03178929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.3670506E-02 (-0.7936822E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6843839 magnetization
Broyden mixing:
rms(total) = 0.52977E-01 rms(broyden)= 0.52965E-01
rms(prec ) = 0.59217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.2632 2.5770 2.2605 0.9990 0.9990 1.0721 1.0721 0.9780 0.9780 0.7599
0.7599 0.4340 0.4340 0.4831 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78133.34113878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89841523
PAW double counting = 82261.08327017 -81864.46616332
entropy T*S EENTRO = 0.05258372
eigenvalues EBANDS = -5211.90697918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01742060 eV
energy without entropy = -846.07000432 energy(sigma->0) = -846.03494851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) :-0.1069952E-01 (-0.5731562E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6845273 magnetization
Broyden mixing:
rms(total) = 0.58779E-01 rms(broyden)= 0.58776E-01
rms(prec ) = 0.66367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.1479 2.5825 2.2658 0.9781 0.9781 1.0678 1.0678 0.9756 0.9756 0.7628
0.7628 0.4875 0.4340 0.4340 0.3168 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78138.07639411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90452376
PAW double counting = 82256.28976244 -81859.67487626
entropy T*S EENTRO = 0.05206106
eigenvalues EBANDS = -5207.18578857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02812012 eV
energy without entropy = -846.08018118 energy(sigma->0) = -846.04547380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1254664E-01 (-0.1052477E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6854314 magnetization
Broyden mixing:
rms(total) = 0.47739E-01 rms(broyden)= 0.47731E-01
rms(prec ) = 0.53666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
1.8850 1.8850 2.5211 2.4421 1.0516 1.0516 1.0541 1.0541 1.0454 1.0454
0.7466 0.7466 0.4371 0.4371 0.5399 0.5008 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78134.26340420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90615478
PAW double counting = 82241.99561191 -81845.37579403
entropy T*S EENTRO = 0.05226321
eigenvalues EBANDS = -5210.99299668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01557347 eV
energy without entropy = -846.06783668 energy(sigma->0) = -846.03299454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) : 0.1022280E-01 (-0.1694407E-02)
number of electron 560.0000079 magnetization
augmentation part 41.6838679 magnetization
Broyden mixing:
rms(total) = 0.42178E-01 rms(broyden)= 0.42007E-01
rms(prec ) = 0.49497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
2.3923 2.3923 2.5509 2.5509 1.1627 1.1627 1.2977 1.0428 1.0428 0.8120
0.8120 0.8315 0.8315 0.6026 0.4370 0.4370 0.4909 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78132.64682076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93497857
PAW double counting = 82213.09990218 -81816.47419861
entropy T*S EENTRO = 0.07567711
eigenvalues EBANDS = -5212.65748072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00535067 eV
energy without entropy = -846.08102779 energy(sigma->0) = -846.03057638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.2038427E-02 (-0.2768111E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6806071 magnetization
Broyden mixing:
rms(total) = 0.12638E+00 rms(broyden)= 0.12574E+00
rms(prec ) = 0.15531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.4292 2.4292 2.5682 2.5682 1.2447 1.2447 1.1282 1.1282 1.1088 1.1088
0.7933 0.7933 0.6837 0.6837 0.4366 0.4366 0.4730 0.3168 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78134.01926744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97777270
PAW double counting = 82195.11121961 -81798.47721042
entropy T*S EENTRO = 0.13701529
eigenvalues EBANDS = -5211.39543354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00331224 eV
energy without entropy = -846.14032754 energy(sigma->0) = -846.04898401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2510017E-01 (-0.6593643E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6756080 magnetization
Broyden mixing:
rms(total) = 0.10806E+00 rms(broyden)= 0.10801E+00
rms(prec ) = 0.13248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.4454 2.4454 2.5848 2.5848 1.2596 1.2596 1.1620 1.1620 1.0832 1.0832
0.7863 0.7863 0.6608 0.6608 0.4366 0.4366 0.4610 0.3168 0.1609 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78136.20613987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00594995
PAW double counting = 82183.79459094 -81787.16126566
entropy T*S EENTRO = 0.11489081
eigenvalues EBANDS = -5209.23903014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02841242 eV
energy without entropy = -846.14330322 energy(sigma->0) = -846.06670935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7775548E-02 (-0.1088473E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6758576 magnetization
Broyden mixing:
rms(total) = 0.96416E-01 rms(broyden)= 0.96385E-01
rms(prec ) = 0.11650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.4291 2.4291 2.5889 2.5889 1.3116 1.3116 1.0980 1.0980 1.0776 1.0776
0.7909 0.7909 0.6577 0.6577 0.4367 0.4367 0.4551 0.3168 0.3681 0.3681
0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78136.07232271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00461525
PAW double counting = 82171.98774248 -81775.35323063
entropy T*S EENTRO = 0.10169165
eigenvalues EBANDS = -5209.36727556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03618796 eV
energy without entropy = -846.13787961 energy(sigma->0) = -846.07008518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.6410441E-02 (-0.4727783E-04)
number of electron 560.0000082 magnetization
augmentation part 41.6760015 magnetization
Broyden mixing:
rms(total) = 0.10482E+00 rms(broyden)= 0.10481E+00
rms(prec ) = 0.12825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
2.4669 2.4669 2.5950 2.5950 1.2833 1.2833 1.1137 1.1137 1.0758 1.0758
0.7934 0.7934 0.6639 0.6639 0.4368 0.4368 0.4618 0.3168 0.3759 0.3759
0.3219 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78136.54574446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00112025
PAW double counting = 82165.46429449 -81768.83044445
entropy T*S EENTRO = 0.11209506
eigenvalues EBANDS = -5208.89368997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02977752 eV
energy without entropy = -846.14187259 energy(sigma->0) = -846.06714254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5888896E-03 (-0.4360202E-04)
number of electron 560.0000082 magnetization
augmentation part 41.6758546 magnetization
Broyden mixing:
rms(total) = 0.10253E+00 rms(broyden)= 0.10253E+00
rms(prec ) = 0.12561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0070
2.4805 2.4805 2.5896 2.5896 1.2509 1.2509 1.1256 1.1256 1.0752 1.0752
0.7856 0.7856 0.4593 0.6727 0.6727 0.4368 0.4368 0.4681 0.3168 0.3923
0.3923 0.2048 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78136.48901580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00156443
PAW double counting = 82165.91064824 -81769.27678690
entropy T*S EENTRO = 0.11075271
eigenvalues EBANDS = -5208.95012066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03036641 eV
energy without entropy = -846.14111912 energy(sigma->0) = -846.06728398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) : 0.5331355E-03 (-0.2256829E-05)
number of electron 560.0000082 magnetization
augmentation part 41.6759402 magnetization
Broyden mixing:
rms(total) = 0.10381E+00 rms(broyden)= 0.10381E+00
rms(prec ) = 0.12715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
2.4813 2.4813 2.5901 2.5901 1.2507 1.2507 1.1230 1.1230 1.0760 1.0760
0.7856 0.7856 0.4748 0.6732 0.6732 0.4368 0.4368 0.4677 0.3168 0.3924
0.3924 0.2054 0.0743 0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78136.41969975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00080915
PAW double counting = 82168.38859880 -81771.75455019
entropy T*S EENTRO = 0.11167683
eigenvalues EBANDS = -5209.01925967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02983328 eV
energy without entropy = -846.14151010 energy(sigma->0) = -846.06705889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.2960044E-03 (-0.4607686E-05)
number of electron 560.0000082 magnetization
augmentation part 41.6763172 magnetization
Broyden mixing:
rms(total) = 0.10408E+00 rms(broyden)= 0.10408E+00
rms(prec ) = 0.12725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
2.4145 2.4145 2.6843 2.5434 1.2647 1.2647 1.0915 1.0915 1.0547 1.0547
0.6798 0.6798 0.7801 0.7801 0.7640 0.6246 0.4645 0.4367 0.4367 0.4385
0.4385 0.3168 0.2687 0.2687 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78136.43437988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99994797
PAW double counting = 82168.76075578 -81772.12622578
entropy T*S EENTRO = 0.11129052
eigenvalues EBANDS = -5209.00410944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03012928 eV
energy without entropy = -846.14141980 energy(sigma->0) = -846.06722612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4767
total energy-change (2. order) : 0.3202404E-01 ( 0.9539553E-03)
number of electron 560.0000083 magnetization
augmentation part 41.6766254 magnetization
Broyden mixing:
rms(total) = 0.11435E+00 rms(broyden)= 0.11429E+00
rms(prec ) = 0.14225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
2.3554 2.3554 2.7661 2.5154 0.9801 0.9801 1.2230 1.2230 1.1089 1.1089
1.0640 1.0640 0.7559 0.7559 0.7779 0.6277 0.5104 0.5104 0.4368 0.4368
0.4714 0.3168 0.2994 0.2994 0.2180 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78139.07577688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99972977
PAW double counting = 82159.99945201 -81763.36359263
entropy T*S EENTRO = 0.13893491
eigenvalues EBANDS = -5206.35944398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99810524 eV
energy without entropy = -846.13704015 energy(sigma->0) = -846.04441688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4671971E-03 (-0.3883300E-03)
number of electron 560.0000082 magnetization
augmentation part 41.6772977 magnetization
Broyden mixing:
rms(total) = 0.11105E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.13984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
2.2419 2.2419 2.7799 2.5330 1.2626 1.2626 1.2046 1.2046 1.1150 1.1150
1.0619 1.0619 0.7534 0.7534 0.7709 0.5790 0.5790 0.6317 0.4369 0.4369
0.4690 0.3168 0.3354 0.3354 0.2708 0.2708 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78139.75948502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00443247
PAW double counting = 82154.72349281 -81758.08573850
entropy T*S EENTRO = 0.13986069
eigenvalues EBANDS = -5205.68372645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99857244 eV
energy without entropy = -846.13843313 energy(sigma->0) = -846.04519267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.1875973E-01 (-0.3254773E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6763526 magnetization
Broyden mixing:
rms(total) = 0.51284E-01 rms(broyden)= 0.50836E-01
rms(prec ) = 0.59093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
2.6689 2.6689 1.8823 1.8823 1.7962 1.7962 1.1387 1.1387 1.1338 1.1338
1.0082 1.0082 0.7663 0.7663 0.7999 0.7999 0.8086 0.5215 0.5215 0.4378
0.4378 0.3422 0.3422 0.3924 0.3924 0.3168 0.2626 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78141.73444934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00619219
PAW double counting = 82150.68280969 -81754.04497369
entropy T*S EENTRO = 0.13644874
eigenvalues EBANDS = -5203.68843184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97981271 eV
energy without entropy = -846.11626144 energy(sigma->0) = -846.02529562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.5803456E-02 (-0.5188061E-02)
number of electron 560.0000078 magnetization
augmentation part 41.6764835 magnetization
Broyden mixing:
rms(total) = 0.47589E-01 rms(broyden)= 0.46783E-01
rms(prec ) = 0.62376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.7819 2.6082 1.9157 1.9157 1.8214 1.8214 1.1596 1.1596 1.1603 1.1603
1.0795 1.0795 0.9080 0.9080 0.8825 0.8825 0.6625 0.6625 0.6395 0.4368
0.4368 0.4923 0.4923 0.3383 0.3383 0.3169 0.3033 0.2743 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78145.36420867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99679704
PAW double counting = 82142.09862276 -81745.45857341
entropy T*S EENTRO = 0.13257287
eigenvalues EBANDS = -5200.05341830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98561616 eV
energy without entropy = -846.11818903 energy(sigma->0) = -846.02980712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2068762E-01 (-0.5043898E-02)
number of electron 560.0000077 magnetization
augmentation part 41.6799701 magnetization
Broyden mixing:
rms(total) = 0.93213E-01 rms(broyden)= 0.93116E-01
rms(prec ) = 0.10838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
2.9628 2.5689 1.9436 1.9436 1.6927 1.6927 1.3102 1.3102 1.2344 1.2344
1.0169 1.0169 0.9058 0.9058 0.8949 0.7243 0.7243 0.6941 0.6941 0.3388
0.3388 0.4368 0.4368 0.4514 0.4514 0.3168 0.3887 0.3887 0.2697 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78153.46876567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99875344
PAW double counting = 82155.30883327 -81758.66488165
entropy T*S EENTRO = 0.12412636
eigenvalues EBANDS = -5191.96696109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00630378 eV
energy without entropy = -846.13043014 energy(sigma->0) = -846.04767923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.9324282E-02 (-0.5517724E-03)
number of electron 560.0000078 magnetization
augmentation part 41.6820435 magnetization
Broyden mixing:
rms(total) = 0.73040E-01 rms(broyden)= 0.72998E-01
rms(prec ) = 0.81341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
3.0006 2.5558 1.9553 1.9553 1.6134 1.6134 1.2816 1.2816 1.2031 1.2031
1.0435 1.0435 1.0030 1.0030 0.8838 0.7279 0.7279 0.7594 0.5457 0.5457
0.4369 0.4369 0.5223 0.5223 0.4773 0.3402 0.3402 0.3172 0.3152 0.2719
0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78157.54365233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98762005
PAW double counting = 82166.30887935 -81769.66240925
entropy T*S EENTRO = 0.09634854
eigenvalues EBANDS = -5187.86500597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01562806 eV
energy without entropy = -846.11197660 energy(sigma->0) = -846.04774424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7360185E-02 (-0.1479538E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6818267 magnetization
Broyden mixing:
rms(total) = 0.92144E-01 rms(broyden)= 0.92122E-01
rms(prec ) = 0.10621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
3.0632 2.5348 1.9635 1.9635 1.6119 1.6119 1.5614 1.5614 1.3704 0.9702
0.9702 0.9626 0.9626 1.0771 1.0071 0.7796 0.7796 0.6563 0.6563 0.6842
0.6842 0.4369 0.4369 0.3393 0.3393 0.4654 0.4654 0.4307 0.3168 0.3421
0.2708 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78157.79337231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99536242
PAW double counting = 82160.09988947 -81763.45284194
entropy T*S EENTRO = 0.12042596
eigenvalues EBANDS = -5187.64032303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00826788 eV
energy without entropy = -846.12869383 energy(sigma->0) = -846.04840986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) : 0.1179295E-01 (-0.6738925E-03)
number of electron 560.0000077 magnetization
augmentation part 41.6810280 magnetization
Broyden mixing:
rms(total) = 0.78683E-01 rms(broyden)= 0.78665E-01
rms(prec ) = 0.93077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
3.4604 2.5301 1.9625 1.9625 1.6338 1.6338 1.6335 1.6335 1.2079 1.2079
0.9468 0.9468 1.1128 1.1128 0.8073 0.8073 0.8894 0.8894 0.6841 0.6841
0.6264 0.6264 0.4920 0.4920 0.4372 0.4372 0.4573 0.3395 0.3395 0.3168
0.3330 0.2713 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78159.12152067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00347726
PAW double counting = 82179.57102997 -81782.92397637
entropy T*S EENTRO = 0.13090908
eigenvalues EBANDS = -5186.31898575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99647493 eV
energy without entropy = -846.12738401 energy(sigma->0) = -846.04011129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4713
total energy-change (2. order) : 0.2016181E-02 (-0.1045176E-01)
number of electron 560.0000081 magnetization
augmentation part 41.6812068 magnetization
Broyden mixing:
rms(total) = 0.55616E-01 rms(broyden)= 0.54518E-01
rms(prec ) = 0.74355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
3.5122 2.4937 1.9595 1.9595 1.6340 1.6340 1.4447 1.4447 1.1619 1.1619
0.9723 0.9723 1.1828 1.1828 0.8721 0.8721 0.9136 0.9136 0.7469 0.7469
0.5493 0.5493 0.5135 0.5135 0.4376 0.4376 0.4621 0.3396 0.3396 0.3168
0.3242 0.3242 0.2703 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78160.53393159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00994578
PAW double counting = 82191.61366947 -81794.96392598
entropy T*S EENTRO = 0.14297915
eigenvalues EBANDS = -5184.92578714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99445875 eV
energy without entropy = -846.13743790 energy(sigma->0) = -846.04211847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4596187E-02 (-0.1281607E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6798048 magnetization
Broyden mixing:
rms(total) = 0.68008E-01 rms(broyden)= 0.67903E-01
rms(prec ) = 0.92977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
3.5904 1.9670 1.9670 2.4942 1.6205 1.6205 1.5838 1.1603 1.1603 1.2316
1.2316 1.2616 0.9751 0.9751 0.8686 0.8686 0.8880 0.8880 0.7593 0.7593
0.5294 0.5294 0.5034 0.5034 0.4373 0.4373 0.4560 0.3818 0.3818 0.3394
0.3394 0.3168 0.3331 0.2713 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78160.34735749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01656367
PAW double counting = 82192.14489963 -81795.49613057
entropy T*S EENTRO = 0.14388713
eigenvalues EBANDS = -5185.12350885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99905494 eV
energy without entropy = -846.14294207 energy(sigma->0) = -846.04701732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.8926659E-02 (-0.1134812E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6793516 magnetization
Broyden mixing:
rms(total) = 0.35814E-01 rms(broyden)= 0.35648E-01
rms(prec ) = 0.46090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9920
3.8876 2.4745 1.9256 1.9256 1.7057 1.7057 1.9818 1.1966 1.1966 0.9716
0.9716 1.1800 1.1800 1.1638 1.0044 1.0044 0.8010 0.8010 0.6250 0.6250
0.7047 0.7047 0.6738 0.6738 0.5231 0.5231 0.4372 0.4372 0.3395 0.3395
0.4523 0.4372 0.3168 0.3371 0.2710 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78161.49508759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01836279
PAW double counting = 82192.01453209 -81795.36580180
entropy T*S EENTRO = 0.14141451
eigenvalues EBANDS = -5183.96613983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99012828 eV
energy without entropy = -846.13154279 energy(sigma->0) = -846.03726645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.8302290E-02 (-0.1076155E-02)
number of electron 560.0000082 magnetization
augmentation part 41.6799089 magnetization
Broyden mixing:
rms(total) = 0.68938E-01 rms(broyden)= 0.68842E-01
rms(prec ) = 0.93008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0035
4.3531 1.9305 1.9305 2.4822 2.3062 1.6907 1.6907 1.2312 1.2312 0.9889
0.9889 1.3728 0.9949 0.9949 1.0867 1.0867 0.7575 0.7575 0.8580 0.8580
0.7207 0.7207 0.5428 0.5428 0.5766 0.5766 0.4372 0.4372 0.3395 0.3395
0.4537 0.3885 0.3517 0.3168 0.3111 0.2712 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78161.21084642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01865403
PAW double counting = 82196.48506503 -81799.83504518
entropy T*S EENTRO = 0.14274459
eigenvalues EBANDS = -5184.26159419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99843057 eV
energy without entropy = -846.14117516 energy(sigma->0) = -846.04601210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6786365E-02 (-0.5895174E-03)
number of electron 560.0000081 magnetization
augmentation part 41.6796780 magnetization
Broyden mixing:
rms(total) = 0.43156E-01 rms(broyden)= 0.43102E-01
rms(prec ) = 0.57684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
4.5963 2.4916 1.9406 1.9406 2.2108 1.6672 1.6672 1.2504 1.2504 1.0032
1.0032 1.1977 1.1977 1.1762 1.1762 0.9828 0.7702 0.7702 0.8535 0.8535
0.7032 0.7032 0.5298 0.5298 0.6199 0.6199 0.3395 0.3395 0.4383 0.4383
0.4320 0.4320 0.4588 0.4588 0.3168 0.3358 0.2711 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78162.75370915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01905472
PAW double counting = 82205.09212498 -81808.43969037
entropy T*S EENTRO = 0.14050470
eigenvalues EBANDS = -5182.71252062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99164420 eV
energy without entropy = -846.13214890 energy(sigma->0) = -846.03847910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4982044E-03 (-0.2553362E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6799351 magnetization
Broyden mixing:
rms(total) = 0.32007E-01 rms(broyden)= 0.31936E-01
rms(prec ) = 0.42301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
4.6614 1.9469 1.9469 2.4781 2.2876 1.6563 1.6563 1.2725 1.2725 1.0223
1.0223 1.1279 1.1279 1.1698 1.1698 0.9431 0.8480 0.8480 0.7502 0.7502
0.7186 0.7186 0.6229 0.6229 0.5383 0.5383 0.4372 0.4372 0.4640 0.4640
0.3395 0.3395 0.4572 0.4508 0.3168 0.3365 0.2710 0.2133 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78163.62852285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02277250
PAW double counting = 82208.56990950 -81811.91847446
entropy T*S EENTRO = 0.13907391
eigenvalues EBANDS = -5181.83849615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99114600 eV
energy without entropy = -846.13021991 energy(sigma->0) = -846.03750397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.6113793E-03 (-0.1551624E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6786949 magnetization
Broyden mixing:
rms(total) = 0.14320E-01 rms(broyden)= 0.14168E-01
rms(prec ) = 0.18977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
4.8327 1.9577 1.9577 2.5246 2.3099 1.6368 1.6368 1.3229 1.3229 1.4813
1.0769 1.0769 1.0386 1.0386 1.0531 1.0531 0.7115 0.7115 0.8070 0.8070
0.8240 0.8240 0.6659 0.6659 0.5408 0.5408 0.5936 0.5936 0.3395 0.3395
0.4371 0.4371 0.4618 0.4618 0.4428 0.4428 0.3168 0.3354 0.2711 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78164.28473094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02642115
PAW double counting = 82203.77907833 -81807.13020869
entropy T*S EENTRO = 0.13888775
eigenvalues EBANDS = -5181.18257378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99053462 eV
energy without entropy = -846.12942237 energy(sigma->0) = -846.03683054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.6969395E-03 (-0.4862597E-03)
number of electron 560.0000079 magnetization
augmentation part 41.6790979 magnetization
Broyden mixing:
rms(total) = 0.19850E-01 rms(broyden)= 0.19572E-01
rms(prec ) = 0.23568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
5.2638 1.9680 1.9680 2.4520 2.2754 2.2754 1.6242 1.6242 1.5363 1.5363
1.0948 1.0948 0.9314 0.9314 1.0969 1.0369 0.9333 0.9333 0.8078 0.8078
0.8559 0.6954 0.6954 0.7382 0.7382 0.5672 0.5672 0.5688 0.5688 0.3395
0.3395 0.4370 0.4370 0.4611 0.4611 0.4480 0.4480 0.3168 0.3353 0.2711
0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78164.91964640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02114263
PAW double counting = 82199.99556093 -81803.34606605
entropy T*S EENTRO = 0.13758003
eigenvalues EBANDS = -5180.54239425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99123156 eV
energy without entropy = -846.12881159 energy(sigma->0) = -846.03709157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) :-0.2428906E-02 (-0.3097477E-03)
number of electron 560.0000078 magnetization
augmentation part 41.6795949 magnetization
Broyden mixing:
rms(total) = 0.38888E-01 rms(broyden)= 0.38799E-01
rms(prec ) = 0.49300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0368
5.5652 1.9697 1.9697 1.6235 1.6235 2.4664 2.2322 2.2322 1.5562 1.5562
1.0999 1.0999 0.9585 0.9585 0.9578 0.9578 1.0567 1.0567 0.8243 0.8243
0.7076 0.7076 0.8025 0.8025 0.6079 0.6079 0.5364 0.5364 0.6365 0.3395
0.3395 0.4370 0.4370 0.4584 0.4584 0.4725 0.4725 0.4605 0.3168 0.3353
0.2711 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78166.05941643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02142542
PAW double counting = 82203.25991929 -81806.61075739
entropy T*S EENTRO = 0.13726084
eigenvalues EBANDS = -5179.40468375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99366047 eV
energy without entropy = -846.13092131 energy(sigma->0) = -846.03941408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8162324E-03 (-0.9102686E-04)
number of electron 560.0000078 magnetization
augmentation part 41.6794134 magnetization
Broyden mixing:
rms(total) = 0.34842E-01 rms(broyden)= 0.34841E-01
rms(prec ) = 0.43462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
5.7529 1.9703 1.9703 2.5118 1.6237 1.6237 2.2869 2.2869 1.5346 1.5346
1.1171 1.1171 0.9807 0.9807 0.9461 0.9461 1.0316 1.0316 0.9743 0.8520
0.8520 0.6664 0.6664 0.6736 0.6736 0.6144 0.6144 0.5564 0.5564 0.5615
0.5615 0.3395 0.3395 0.4370 0.4370 0.4633 0.4633 0.4457 0.4457 0.3168
0.3353 0.2711 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78166.54625655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02224324
PAW double counting = 82205.39843801 -81808.75085055
entropy T*S EENTRO = 0.13794988
eigenvalues EBANDS = -5178.91695983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99284423 eV
energy without entropy = -846.13079412 energy(sigma->0) = -846.03882753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6883612E-03 (-0.2592451E-04)
number of electron 560.0000078 magnetization
augmentation part 41.6794636 magnetization
Broyden mixing:
rms(total) = 0.38501E-01 rms(broyden)= 0.38497E-01
rms(prec ) = 0.48901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
6.0339 1.9689 1.9689 2.4910 2.4910 2.3017 1.6238 1.6238 1.5909 1.5909
1.0185 1.0185 1.1037 1.1037 1.0854 1.0854 0.7979 0.7979 0.8912 0.8912
0.8788 0.8788 0.9201 0.7000 0.7000 0.5505 0.5505 0.6530 0.6530 0.5999
0.5999 0.3395 0.3395 0.5628 0.4370 0.4370 0.4630 0.4630 0.4554 0.4554
0.3168 0.3353 0.2711 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78166.94556964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02166256
PAW double counting = 82203.96861760 -81807.32138569
entropy T*S EENTRO = 0.13791249
eigenvalues EBANDS = -5178.51736146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99353260 eV
energy without entropy = -846.13144508 energy(sigma->0) = -846.03950342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1963479E-02 (-0.2370568E-03)
number of electron 560.0000079 magnetization
augmentation part 41.6797156 magnetization
Broyden mixing:
rms(total) = 0.17601E-01 rms(broyden)= 0.17488E-01
rms(prec ) = 0.21377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
6.6893 2.7047 2.0879 2.0879 1.4382 1.4382 1.9972 1.6293 1.6293 1.2083
1.2083 0.9566 0.9566 1.1034 1.1034 0.8635 0.8635 1.0058 0.8812 0.8812
0.8035 0.7429 0.7429 0.6189 0.6189 0.3073 0.3073 0.4737 0.4737 0.5334
0.5334 0.5844 0.4674 0.4674 0.2221 0.2680 0.2680 0.3621 0.3621 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78166.94881631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01910858
PAW double counting = 82205.03252596 -81808.38533092
entropy T*S EENTRO = 0.13922702
eigenvalues EBANDS = -5178.51087499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99156912 eV
energy without entropy = -846.13079614 energy(sigma->0) = -846.03797812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.7977091E-03 (-0.5824746E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6795082 magnetization
Broyden mixing:
rms(total) = 0.21938E-01 rms(broyden)= 0.21572E-01
rms(prec ) = 0.28936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
6.7395 2.2022 2.2022 2.7573 1.4732 1.4732 1.5720 1.5720 1.2923 1.2923
1.4141 1.4141 1.1779 1.1779 0.9605 0.9605 0.8587 0.8587 0.8890 0.8890
0.7896 0.7896 0.6434 0.6434 0.2683 0.2683 0.5999 0.5999 0.3861 0.3861
0.6045 0.6045 0.6170 0.4833 0.4833 0.2226 0.2699 0.2699 0.4566 0.3694
0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78166.87978645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02089295
PAW double counting = 82205.31613807 -81808.66968367
entropy T*S EENTRO = 0.14152250
eigenvalues EBANDS = -5178.58404178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99236682 eV
energy without entropy = -846.13388933 energy(sigma->0) = -846.03954099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.6780602E-03 (-0.4584286E-03)
number of electron 560.0000079 magnetization
augmentation part 41.6793556 magnetization
Broyden mixing:
rms(total) = 0.71038E-02 rms(broyden)= 0.68416E-02
rms(prec ) = 0.83527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
6.9996 2.4629 2.4629 2.8500 1.3337 1.3337 1.7220 1.7220 1.4636 1.4636
1.3212 1.3212 0.9734 0.9734 0.8436 0.8436 1.0870 1.0870 0.9056 0.9056
0.9461 0.7370 0.7370 0.7751 0.7751 0.2786 0.2786 0.6023 0.6023 0.6170
0.6170 0.3842 0.3842 0.5843 0.4830 0.4830 0.2193 0.2644 0.2644 0.4545
0.3595 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.19659744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02163714
PAW double counting = 82204.26076369 -81807.61443849
entropy T*S EENTRO = 0.14011415
eigenvalues EBANDS = -5178.26575937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99168876 eV
energy without entropy = -846.13180292 energy(sigma->0) = -846.03839348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2166677E-03 (-0.1091274E-03)
number of electron 560.0000080 magnetization
augmentation part 41.6792887 magnetization
Broyden mixing:
rms(total) = 0.88786E-02 rms(broyden)= 0.88239E-02
rms(prec ) = 0.11700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
7.1196 2.4104 2.4104 2.8614 1.4770 1.4770 2.0492 2.0492 1.4831 1.4831
1.3359 1.3359 0.9658 0.9658 1.0795 1.0795 0.8175 0.8175 0.9168 0.9168
0.8184 0.8184 0.8139 0.8139 0.8040 0.5972 0.5972 0.4613 0.4613 0.5718
0.5718 0.3192 0.3192 0.2358 0.2435 0.2435 0.3209 0.3209 0.4583 0.4583
0.5482 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.05851432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02280916
PAW double counting = 82206.10721277 -81809.46160860
entropy T*S EENTRO = 0.14061073
eigenvalues EBANDS = -5178.40500674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99190543 eV
energy without entropy = -846.13251617 energy(sigma->0) = -846.03877568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.5800014E-03 (-0.6366386E-04)
number of electron 560.0000080 magnetization
augmentation part 41.6791842 magnetization
Broyden mixing:
rms(total) = 0.21255E-01 rms(broyden)= 0.21205E-01
rms(prec ) = 0.28201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
7.2430 3.7097 3.7097 2.8872 2.0217 2.0217 1.3585 1.3585 1.4585 1.4585
1.3699 1.3699 0.9507 0.9507 1.0367 1.0367 0.7644 0.7644 0.9461 0.9461
0.9051 0.9051 0.7915 0.7915 0.8038 0.5739 0.5739 0.6091 0.6091 0.0875
0.6048 0.6048 0.3729 0.3729 0.2012 0.2568 0.2859 0.2859 0.5697 0.4945
0.4945 0.4596 0.4107 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78166.87516678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02380569
PAW double counting = 82207.58228232 -81810.93696537
entropy T*S EENTRO = 0.14107212
eigenvalues EBANDS = -5178.59010497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99248543 eV
energy without entropy = -846.13355756 energy(sigma->0) = -846.03950947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6560942E-03 (-0.5141976E-04)
number of electron 560.0000080 magnetization
augmentation part 41.6791649 magnetization
Broyden mixing:
rms(total) = 0.97488E-02 rms(broyden)= 0.97050E-02
rms(prec ) = 0.12866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
7.1092 2.6104 2.6104 2.7825 2.1798 1.9662 1.9662 1.4176 1.4176 1.2695
1.2695 0.8947 0.8947 0.8974 0.8974 1.0402 0.5925 0.5925 0.8562 0.8562
0.2281 0.2281 0.4443 0.4443 0.7908 0.7908 0.6137 0.6137 0.5643 0.5643
0.2295 0.2295 0.2226 0.6275 0.6275 0.3190 0.3650 0.5066 0.5066 0.5733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.06525126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02368262
PAW double counting = 82206.34037962 -81809.69533698
entropy T*S EENTRO = 0.14052702
eigenvalues EBANDS = -5178.39842192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99182934 eV
energy without entropy = -846.13235636 energy(sigma->0) = -846.03867168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.3435664E-05 (-0.2385807E-04)
number of electron 560.0000079 magnetization
augmentation part 41.6789721 magnetization
Broyden mixing:
rms(total) = 0.38196E-02 rms(broyden)= 0.37380E-02
rms(prec ) = 0.48420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
7.4497 2.5935 2.5935 3.0547 2.3462 1.8552 1.8552 1.4333 1.4333 1.2670
1.2670 0.9454 0.9454 1.1139 1.1139 1.1809 0.8806 0.8806 0.7114 0.7114
0.5484 0.5484 0.1617 0.1617 0.7693 0.7693 0.5122 0.5122 0.5977 0.5977
0.6109 0.6109 0.2329 0.2329 0.6455 0.2239 0.4676 0.4676 0.3304 0.3522
0.5710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.18450863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02475866
PAW double counting = 82204.73591078 -81808.09131447
entropy T*S EENTRO = 0.14050220
eigenvalues EBANDS = -5178.27976600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99182590 eV
energy without entropy = -846.13232811 energy(sigma->0) = -846.03865997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.5950528E-04 (-0.4318739E-05)
number of electron 560.0000079 magnetization
augmentation part 41.6789728 magnetization
Broyden mixing:
rms(total) = 0.34562E-02 rms(broyden)= 0.34509E-02
rms(prec ) = 0.44460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
7.5964 2.6334 2.6334 3.1165 2.4077 1.9959 1.9959 1.3954 1.3954 1.2712
1.2712 0.9784 0.9784 1.0875 1.0875 0.9903 0.9903 1.1814 0.7348 0.7348
0.5720 0.5720 0.7791 0.7791 0.1629 0.1629 0.5954 0.5954 0.6075 0.6075
0.6466 0.6006 0.3939 0.3939 0.4701 0.4701 0.2790 0.2790 0.2190 0.3421
0.3421 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.24611532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02448948
PAW double counting = 82205.50309274 -81808.85860898
entropy T*S EENTRO = 0.14049173
eigenvalues EBANDS = -5178.21782660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99188541 eV
energy without entropy = -846.13237714 energy(sigma->0) = -846.03871599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1203434E-04 (-0.6579719E-06)
number of electron 560.0000079 magnetization
augmentation part 41.6789722 magnetization
Broyden mixing:
rms(total) = 0.33548E-02 rms(broyden)= 0.33546E-02
rms(prec ) = 0.44555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
7.6195 3.8208 2.6160 2.6160 2.5992 1.4527 1.4527 1.7145 1.7145 1.3428
1.3428 1.3343 1.3343 0.9000 0.9000 1.1485 0.8453 0.8453 0.7483 0.7483
0.5861 0.5861 0.8353 0.8353 0.4597 0.4597 0.1715 0.1715 0.6541 0.6541
0.6529 0.6529 0.6650 0.5729 0.5729 0.2452 0.2452 0.2299 0.5655 0.4655
0.4655 0.3431 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.28183788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02449005
PAW double counting = 82205.70812657 -81809.06373632
entropy T*S EENTRO = 0.14050360
eigenvalues EBANDS = -5178.18203502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99189744 eV
energy without entropy = -846.13240105 energy(sigma->0) = -846.03873198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1158183E-04 (-0.5591460E-05)
number of electron 560.0000079 magnetization
augmentation part 41.6789780 magnetization
Broyden mixing:
rms(total) = 0.15830E-02 rms(broyden)= 0.15328E-02
rms(prec ) = 0.16769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
7.7049 3.5022 2.5440 2.5440 2.6860 1.8735 1.8735 1.4104 1.4104 1.4610
1.4610 1.2751 1.2751 0.8938 0.8938 1.2339 1.2339 0.8160 0.8160 0.7607
0.7607 0.9426 0.5852 0.5852 0.5068 0.5068 0.1965 0.1965 0.7589 0.7589
0.6355 0.6355 0.6294 0.6294 0.5532 0.5532 0.2330 0.2330 0.2162 0.4484
0.4484 0.5355 0.3183 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.35811521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02422264
PAW double counting = 82205.39725848 -81808.75278686
entropy T*S EENTRO = 0.14030302
eigenvalues EBANDS = -5178.10535949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99188586 eV
energy without entropy = -846.13218889 energy(sigma->0) = -846.03865354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7469287E-05 (-0.1745693E-05)
number of electron 560.0000079 magnetization
augmentation part 41.6789780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46143.94542056
-Hartree energ DENC = -78167.35888153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02447808
PAW double counting = 82205.00176087 -81808.35707178
entropy T*S EENTRO = 0.14039794
eigenvalues EBANDS = -5178.10516846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99189333 eV
energy without entropy = -846.13229127 energy(sigma->0) = -846.03869264
--------------------------------------------------------------------------------------------------------
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 -90.0385 2 -90.0442 3 -90.1303 4 -89.8372 5 -89.8500
6 -90.0264 7 -90.2133 8 -89.9397 9 -89.9838 10 -89.7983
11 -89.8385 12 -90.1910 13 -90.0234 14 -90.0892 15 -90.1682
16 -90.0037 17 -91.0120 18 -89.8409 19 -90.1238 20 -89.9922
21 -90.2490 22 -89.9453 23 -89.9109 24 -90.4168 25 -89.8430
26 -90.2950 27 -90.0013 28 -91.0357 29 -90.6445 30 -90.4217
31 -90.6594 32 -75.3915 33 -76.0682 34 -75.9131 35 -76.0030
36 -76.3909 37 -75.8653 38 -75.9016 39 -75.6597 40 -75.9029
41 -75.9864 42 -75.9250 43 -75.6055 44 -75.9105 45 -76.1946
46 -75.8859 47 -76.5396 48 -75.3676 49 -75.7960 50 -75.8604
51 -75.9454 52 -76.3813 53 -75.9585 54 -75.9251 55 -76.0588
56 -75.9084 57 -76.0473 58 -75.9201 59 -76.1239 60 -75.8463
61 -75.8073 62 -76.4266 63 -75.3813 64 -76.2281 65 -75.8727
66 -76.7303 67 -76.4228 68 -76.1475 69 -75.8643 70 -76.4174
71 -75.9204 72 -76.1497 73 -75.9151 74 -76.3057 75 -75.9581
76 -76.5617 77 -76.0044 78 -76.1773 79 -75.3732 80 -75.8125
81 -75.8428 82 -76.3316 83 -76.4287 84 -75.9377 85 -75.8993
86 -76.7216 87 -75.9269 88 -76.2778 89 -75.9252 90 -76.2216
91 -75.8711 92 -75.8407 93 -75.8900 94 -75.7207 95 -76.1689
96 -76.3252 97 -76.1800 98 -76.2362 99 -75.8772 100 -75.4800
101 -77.9310 102 -38.8742 103 -40.6256 104 -38.8845 105 -40.6113
106 -38.8573 107 -40.6502 108 -38.8714 109 -40.6591 110 -40.2513
111 -40.1488 112 -40.5191 113 -40.0965 114 -40.0220 115 -39.7620
116 -41.3524 117 -40.9345
E-fermi : -2.2187 XC(G=0): -6.1283 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7595 2.00000
2 -22.2194 2.00000
3 -21.6471 2.00000
4 -21.6113 2.00000
5 -21.4818 2.00000
6 -21.4422 2.00000
7 -21.3535 2.00000
8 -21.3059 2.00000
9 -21.2647 2.00000
10 -21.2360 2.00000
11 -21.2089 2.00000
12 -21.1874 2.00000
13 -21.1738 2.00000
14 -21.1436 2.00000
15 -21.0299 2.00000
16 -20.9516 2.00000
17 -20.9155 2.00000
18 -20.8731 2.00000
19 -20.8371 2.00000
20 -20.7464 2.00000
21 -20.6942 2.00000
22 -20.6854 2.00000
23 -20.6796 2.00000
24 -20.6689 2.00000
25 -20.6119 2.00000
26 -20.5476 2.00000
27 -20.4535 2.00000
28 -20.4117 2.00000
29 -20.3449 2.00000
30 -20.3039 2.00000
31 -20.2622 2.00000
32 -20.2256 2.00000
33 -20.2046 2.00000
34 -20.1973 2.00000
35 -20.1539 2.00000
36 -20.0995 2.00000
37 -20.0666 2.00000
38 -20.0336 2.00000
39 -20.0024 2.00000
40 -19.9714 2.00000
41 -19.9443 2.00000
42 -19.9118 2.00000
43 -19.8734 2.00000
44 -19.8559 2.00000
45 -19.8089 2.00000
46 -19.7690 2.00000
47 -19.7502 2.00000
48 -19.7278 2.00000
49 -19.6842 2.00000
50 -19.6690 2.00000
51 -19.6605 2.00000
52 -19.6442 2.00000
53 -19.6342 2.00000
54 -19.6057 2.00000
55 -19.5999 2.00000
56 -19.5874 2.00000
57 -19.5815 2.00000
58 -19.5638 2.00000
59 -19.5548 2.00000
60 -19.5508 2.00000
61 -19.5427 2.00000
62 -19.5353 2.00000
63 -19.5306 2.00000
64 -19.5045 2.00000
65 -19.4953 2.00000
66 -19.4820 2.00000
67 -19.4665 2.00000
68 -19.4620 2.00000
69 -19.3913 2.00000
70 -19.1863 2.00000
71 -11.4746 2.00000
72 -11.0837 2.00000
73 -10.9783 2.00000
74 -10.8544 2.00000
75 -10.6888 2.00000
76 -10.6665 2.00000
77 -10.6589 2.00000
78 -10.6144 2.00000
79 -10.5857 2.00000
80 -10.5412 2.00000
81 -10.3426 2.00000
82 -10.2346 2.00000
83 -9.8854 2.00000
84 -9.8696 2.00000
85 -9.8337 2.00000
86 -9.7642 2.00000
87 -9.7172 2.00000
88 -9.6743 2.00000
89 -9.6225 2.00000
90 -9.6064 2.00000
91 -9.4931 2.00000
92 -9.4769 2.00000
93 -9.3168 2.00000
94 -8.9477 2.00000
95 -8.8697 2.00000
96 -8.8192 2.00000
97 -8.7199 2.00000
98 -8.7080 2.00000
99 -8.6540 2.00000
100 -8.5966 2.00000
101 -8.5226 2.00000
102 -8.4845 2.00000
103 -8.4323 2.00000
104 -8.3465 2.00000
105 -8.3193 2.00000
106 -8.2296 2.00000
107 -8.1560 2.00000
108 -8.0824 2.00000
109 -8.0403 2.00000
110 -7.9441 2.00000
111 -7.9362 2.00000
112 -7.9128 2.00000
113 -7.8968 2.00000
114 -7.8637 2.00000
115 -7.7977 2.00000
116 -7.7900 2.00000
117 -7.7496 2.00000
118 -7.7326 2.00000
119 -7.7072 2.00000
120 -7.6933 2.00000
121 -7.6720 2.00000
122 -7.6313 2.00000
123 -7.5989 2.00000
124 -7.5788 2.00000
125 -7.5361 2.00000
126 -7.5172 2.00000
127 -7.4702 2.00000
128 -7.4525 2.00000
129 -7.4282 2.00000
130 -7.3909 2.00000
131 -7.3419 2.00000
132 -7.3071 2.00000
133 -7.2705 2.00000
134 -7.2596 2.00000
135 -7.2396 2.00000
136 -7.1534 2.00000
137 -7.1276 2.00000
138 -7.1014 2.00000
139 -7.0162 2.00000
140 -6.9165 2.00000
141 -6.7489 2.00000
142 -6.6180 2.00000
143 -6.4039 2.00000
144 -6.0424 2.00000
145 -5.8085 2.00000
146 -5.6587 2.00000
147 -5.6172 2.00000
148 -5.5813 2.00000
149 -5.5134 2.00000
150 -5.4762 2.00000
151 -5.4442 2.00000
152 -5.4073 2.00000
153 -5.3555 2.00000
154 -5.3128 2.00000
155 -5.2699 2.00000
156 -5.2573 2.00000
157 -5.2526 2.00000
158 -5.2343 2.00000
159 -5.2165 2.00000
160 -5.1943 2.00000
161 -5.1620 2.00000
162 -5.1540 2.00000
163 -5.1324 2.00000
164 -5.0942 2.00000
165 -5.0701 2.00000
166 -5.0423 2.00000
167 -5.0270 2.00000
168 -5.0168 2.00000
169 -4.9495 2.00000
170 -4.8927 2.00000
171 -4.8793 2.00000
172 -4.8489 2.00000
173 -4.8182 2.00000
174 -4.8048 2.00000
175 -4.7951 2.00000
176 -4.7641 2.00000
177 -4.7501 2.00000
178 -4.7434 2.00000
179 -4.6854 2.00000
180 -4.6477 2.00000
181 -4.6449 2.00000
182 -4.6236 2.00000
183 -4.5943 2.00000
184 -4.5847 2.00000
185 -4.5707 2.00000
186 -4.5190 2.00000
187 -4.5097 2.00000
188 -4.4736 2.00000
189 -4.4678 2.00000
190 -4.4631 2.00000
191 -4.4453 2.00000
192 -4.4416 2.00000
193 -4.3985 2.00000
194 -4.3687 2.00000
195 -4.3574 2.00000
196 -4.3253 2.00000
197 -4.3217 2.00000
198 -4.2976 2.00000
199 -4.2527 2.00000
200 -4.2273 2.00000
201 -4.2169 2.00000
202 -4.1933 2.00000
203 -4.1537 2.00000
204 -4.1308 2.00000
205 -4.0878 2.00000
206 -4.0838 2.00000
207 -4.0633 2.00000
208 -4.0417 2.00000
209 -4.0304 2.00000
210 -4.0258 2.00000
211 -3.9874 2.00000
212 -3.9547 2.00000
213 -3.9531 2.00000
214 -3.9174 2.00000
215 -3.8947 2.00000
216 -3.8399 2.00000
217 -3.8168 2.00000
218 -3.8031 2.00000
219 -3.7787 2.00000
220 -3.7542 2.00000
221 -3.7287 2.00000
222 -3.7128 2.00000
223 -3.7009 2.00000
224 -3.6761 2.00000
225 -3.6393 2.00000
226 -3.6006 2.00000
227 -3.5860 2.00000
228 -3.5716 2.00000
229 -3.5461 2.00000
230 -3.5359 2.00000
231 -3.5254 2.00000
232 -3.5105 2.00000
233 -3.4912 2.00000
234 -3.4806 2.00000
235 -3.4718 2.00000
236 -3.4242 2.00000
237 -3.3875 2.00000
238 -3.3414 2.00000
239 -3.3270 2.00000
240 -3.3138 2.00000
241 -3.2914 2.00000
242 -3.2887 2.00000
243 -3.2721 2.00000
244 -3.2422 2.00000
245 -3.2115 2.00000
246 -3.1879 2.00000
247 -3.1742 2.00000
248 -3.1374 2.00000
249 -3.1294 2.00000
250 -3.0889 2.00000
251 -3.0822 2.00000
252 -3.0612 2.00000
253 -3.0474 2.00000
254 -3.0425 2.00000
255 -3.0007 2.00000
256 -2.9665 2.00000
257 -2.9332 2.00001
258 -2.9199 2.00001
259 -2.8855 2.00003
260 -2.8802 2.00003
261 -2.8660 2.00005
262 -2.8601 2.00006
263 -2.8181 2.00019
264 -2.8133 2.00022
265 -2.7813 2.00051
266 -2.7683 2.00071
267 -2.7051 2.00312
268 -2.6673 2.00676
269 -2.6488 2.00955
270 -2.5894 2.02494
271 -2.5820 2.02761
272 -2.5183 2.05549
273 -2.4678 2.07079
274 -2.4574 2.07060
275 -2.4173 2.04876
276 -2.4000 2.02490
277 -2.3741 1.96787
278 -2.3625 1.93246
279 -2.3183 1.73764
280 -2.3112 1.69727
281 2.6140 -0.00000
282 3.1703 0.00000
283 3.4848 0.00000
284 3.9204 0.00000
285 4.4172 0.00000
286 4.4452 0.00000
287 4.4963 0.00000
288 4.5495 0.00000
289 4.6479 0.00000
290 4.8307 0.00000
291 4.9022 0.00000
292 5.0065 0.00000
293 5.1570 0.00000
294 5.1916 0.00000
295 5.3442 0.00000
296 5.3657 0.00000
297 5.4175 0.00000
298 5.4850 0.00000
299 5.5344 0.00000
300 5.5699 0.00000
301 5.5885 0.00000
302 5.6519 0.00000
303 5.7375 0.00000
304 5.8558 0.00000
305 5.8716 0.00000
306 5.8872 0.00000
307 5.9600 0.00000
308 5.9967 0.00000
309 6.0913 0.00000
310 6.1346 0.00000
311 6.2478 0.00000
312 6.2903 0.00000
313 6.3541 0.00000
314 6.3984 0.00000
315 6.4205 0.00000
316 6.4629 0.00000
317 6.4865 0.00000
318 6.5174 0.00000
319 6.5613 0.00000
320 6.5799 0.00000
321 6.6065 0.00000
322 6.6540 0.00000
323 6.6751 0.00000
324 6.6804 0.00000
325 6.7042 0.00000
326 6.7560 0.00000
327 6.8121 0.00000
328 6.8377 0.00000
329 6.8433 0.00000
330 6.9060 0.00000
331 6.9155 0.00000
332 6.9380 0.00000
333 6.9850 0.00000
334 7.0288 0.00000
335 7.0757 0.00000
336 7.0869 0.00000
337 7.1096 0.00000
338 7.1168 0.00000
339 7.1383 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.7594 2.00000
2 -22.2020 2.00000
3 -21.7253 2.00000
4 -21.5311 2.00000
5 -21.4681 2.00000
6 -21.4058 2.00000
7 -21.3885 2.00000
8 -21.3607 2.00000
9 -21.2843 2.00000
10 -21.2116 2.00000
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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 57680.01904 57488.49763-69024.75977 -10.18603 332.82283 -121.68979
Hartree 67738.45839 67279.21538-56850.54986 39.11250 364.32605 -60.39661
E(xc) -2610.86141 -2609.30672 -2610.79545 0.73395 -0.19367 -0.43950
Local ************************117965.88902 -9.58092 -713.33222 149.81568
n-local -802.36736 -796.61471 -783.19267 -10.29335 -3.60368 0.64612
augment 335.94029 331.22895 330.39608 0.03573 1.39516 1.92201
Kinetic 10540.02753 10462.90761 10448.86690 -0.40176 19.91242 30.08420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8996896 -25.5646270 -40.5485590 9.4201194 1.3268835 -0.0578851
in kB -13.6123434 -18.4127088 -29.2047605 6.7847622 0.9556768 -0.0416913
external PRESSURE = -20.4099376 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.411E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 0.314E-03 0.251E-02 0.954E-02
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0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.519E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 0.350E-02 0.466E-02 -.116E-01
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0.832E+01 0.629E+02 -.128E+03 -.125E+02 -.790E+02 0.113E+03 0.531E+01 0.158E+02 0.124E+02 -.238E-02 -.196E-02 -.213E-01
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.244E-02 -.126E-03 -.488E-02
-.999E+01 -.145E+03 -.320E+03 0.265E+01 0.167E+03 0.334E+03 0.736E+01 -.213E+02 -.135E+02 0.297E-02 -.210E-03 -.224E-01
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.529E+01 0.152E+02 -.118E+02 0.261E-02 0.814E-03 -.200E-01
0.923E+01 0.209E+03 -.910E+03 -.153E+02 -.232E+03 0.926E+03 0.612E+01 0.223E+02 -.162E+02 0.332E-02 -.467E-02 -.501E-02
-.147E+02 -.615E+02 0.291E+03 0.181E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.898E+01 0.771E-03 0.470E-03 -.183E-01
0.752E+02 0.127E+03 -.995E+03 -.873E+02 -.131E+03 0.102E+04 0.120E+02 0.330E+01 -.295E+02 -.262E-02 -.582E-02 -.640E-06
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.703E-03 -.239E-02 0.148E-01
0.452E+02 -.587E+02 -.110E+03 -.564E+02 0.710E+02 0.125E+03 0.109E+02 -.122E+02 -.153E+02 0.236E-02 0.146E-02 -.237E-01
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 0.341E-02 -.392E-02 -.913E-02
-.238E+02 0.485E+01 -.492E+03 0.263E+02 -.201E+02 0.481E+03 -.254E+01 0.152E+02 0.102E+02 0.421E-02 0.538E-02 -.175E-01
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.129E-02 -.802E-02 0.101E-01
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0.451E+01 0.490E+02 0.702E+03 -.458E+01 -.641E+02 -.706E+03 0.166E+00 0.151E+02 0.360E+01 0.106E-02 -.356E-02 -.130E-02
0.451E+02 0.622E+02 -.183E+03 -.593E+02 -.760E+02 0.167E+03 0.133E+02 0.141E+02 0.173E+02 0.357E-03 0.965E-03 -.206E-01
0.113E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.382E-02 -.122E-03 0.187E-03
0.228E+02 0.160E+02 -.388E+03 -.328E+02 -.951E+01 0.400E+03 0.101E+02 -.649E+01 -.120E+02 0.211E-02 0.928E-03 -.188E-01
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.300E+02 -.113E+03 -.974E+01 0.740E+01 -.145E+02 0.216E-02 0.697E-04 -.208E-01
0.284E+02 -.945E+02 -.630E+03 -.421E+02 0.910E+02 0.611E+03 0.136E+02 0.340E+01 0.188E+02 0.106E-01 0.218E-02 -.150E-01
-.233E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 0.977E-03 -.157E-02 -.167E-01
0.840E+02 -.168E+03 -.804E+03 -.854E+02 0.179E+03 0.816E+03 0.162E+01 -.113E+02 -.127E+02 -.760E-02 0.583E-02 -.276E-02
0.175E+02 0.113E+03 -.933E+03 -.171E+02 -.117E+03 0.950E+03 -.451E+00 0.459E+01 -.171E+02 -.605E-02 -.164E-01 -.373E-02
-.402E+00 0.321E+01 -.485E+03 -.205E+02 0.201E+02 0.476E+03 0.208E+02 -.232E+02 0.852E+01 0.429E-02 -.684E-02 -.161E-01
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0.984E+02 -.159E+03 -.719E+03 -.108E+03 0.186E+03 0.696E+03 0.100E+02 -.267E+02 0.234E+02 -.732E-02 0.532E-02 -.822E-02
-.941E+02 0.240E+02 -.930E+03 0.743E+02 -.332E+02 0.958E+03 0.195E+02 0.959E+01 -.281E+02 0.375E-02 -.240E-02 0.193E-01
0.157E+03 -.364E+02 -.873E+03 -.171E+03 -.293E+01 0.876E+03 0.138E+02 0.396E+02 -.229E+01 -.164E-01 0.389E-02 0.235E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.312E-03 0.313E-03 0.178E-02
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-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 -.202E-02 -.455E-02 0.194E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.668E-03 -.605E-03 0.259E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 0.493E-03 0.172E-02 0.183E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.191E-04 0.969E-03 0.316E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.750E-03 -.329E-02 0.180E-02
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.409E-03 -.738E-03 0.234E-02
-.321E+02 0.412E+02 -.286E+02 0.377E+02 -.444E+02 0.243E+02 -.557E+01 0.325E+01 0.434E+01 0.886E-03 -.786E-03 -.297E-02
0.452E+02 0.544E+02 -.945E+02 -.508E+02 -.589E+02 0.912E+02 0.569E+01 0.459E+01 0.338E+01 -.332E-03 0.694E-04 -.112E-02
0.480E+02 -.770E+02 -.145E+03 -.530E+02 0.837E+02 0.144E+03 0.506E+01 -.658E+01 0.617E+00 0.888E-03 0.139E-02 0.148E-03
-.241E+02 0.752E+02 -.160E+03 0.264E+02 -.829E+02 0.160E+03 -.238E+01 0.773E+01 -.316E+00 -.656E-03 -.538E-03 0.339E-03
0.345E+02 0.828E+00 -.195E+03 -.391E+02 -.393E+01 0.202E+03 0.458E+01 0.306E+01 -.623E+01 -.112E-02 0.198E-03 0.897E-04
-.920E+02 -.124E+02 -.146E+03 0.998E+02 0.138E+02 0.145E+03 -.801E+01 -.141E+01 0.760E+00 0.870E-02 0.122E-02 0.178E-02
-.298E+02 -.604E+02 -.178E+03 0.349E+02 0.641E+02 0.184E+03 -.478E+01 -.402E+01 -.564E+01 -.222E-02 0.200E-02 0.484E-02
0.574E+02 -.843E+02 -.112E+03 -.612E+02 0.891E+02 0.107E+03 0.345E+01 -.525E+01 0.473E+01 -.200E-02 0.203E-02 0.331E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.888E+02 0.815E+02 -.995E-13 0.853E-13 0.121E-11 0.104E+03 0.888E+02 -.805E+02 -.768E-02 -.217E-01 -.926E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.012617 0.081086 -0.005370
3.61639 1.20186 7.19583 -0.064152 -0.047330 0.007516
2.94142 0.85760 14.25507 -0.121549 -0.207303 0.176046
0.95336 3.86737 3.50655 -0.031375 0.005294 0.100041
0.88511 3.71588 10.83686 -0.246926 0.396531 -0.838127
3.39957 3.60760 5.35624 0.013824 0.010830 0.066338
3.33293 3.36671 12.56663 0.307893 0.287496 -0.255428
1.23036 6.14443 8.94875 -0.069504 -0.166230 0.137783
3.67381 6.07690 7.18436 -0.000193 0.012850 0.118930
3.23270 5.76272 14.45471 0.219004 -0.049027 0.016092
1.08088 8.72505 3.43409 0.003646 -0.005168 0.103413
0.83505 8.52989 10.86021 0.364046 -0.215757 -0.023483
3.47900 8.48857 5.35309 0.001116 -0.053157 0.097558
3.35322 8.16517 12.63385 0.022572 0.151112 -0.228606
6.06295 1.68164 9.06016 0.062542 -0.072353 -0.242189
8.44711 0.95776 7.22042 0.080456 -0.004712 -0.029281
7.89919 1.21027 14.46803 0.168805 0.009022 -0.057810
5.78885 3.58967 3.47989 0.007361 0.010947 0.075034
5.82152 4.13223 10.79981 -0.302590 0.871118 -0.268143
8.22723 3.38064 5.37634 0.031116 0.011979 0.093188
8.14535 3.44845 12.55578 0.004177 0.053325 -0.001694
6.13485 6.60862 9.02305 -0.045469 -0.079082 0.100649
8.50944 5.88563 7.14719 0.030242 0.041451 0.092287
7.93840 6.40682 15.28449 0.255883 0.097545 -0.177797
5.86005 8.46696 3.45793 0.003413 0.019933 0.099161
5.72428 9.00627 10.85230 0.354955 -0.686866 0.511496
8.32562 8.27961 5.30484 0.009054 -0.021096 0.111546
8.16992 8.34088 12.77653 -0.009108 0.057354 -0.207498
9.39662 3.78489 15.24941 0.026471 -0.130893 -0.041688
5.24908 2.17408 15.23589 -0.062803 -0.011516 0.133808
5.51640 5.02927 16.55349 0.205164 0.038225 -0.030907
0.67119 0.16173 2.42132 -0.005316 -0.012813 -0.042075
0.76780 0.29346 10.27278 -0.095397 -0.028916 0.008540
2.91128 2.35946 6.28834 -0.000796 0.035205 -0.016980
2.93175 1.80637 12.91955 -0.048382 -0.083277 0.035815
1.47831 2.63152 2.52086 0.014233 0.002298 -0.049438
1.49556 2.70844 9.72226 -0.034677 -0.139513 -0.050108
4.04844 4.78404 6.27610 0.013013 -0.110391 -0.064572
3.46117 4.25391 13.92839 -0.063119 -0.163250 0.033388
4.50654 3.02370 4.31286 0.061056 -0.024566 -0.048950
4.34341 3.66693 11.26079 -0.590248 -0.737151 1.316908
2.14386 4.25717 4.55451 -0.076591 0.020080 -0.055349
1.90666 3.96082 12.02958 0.028724 -0.013144 0.137464
2.57870 0.69806 8.34730 0.033182 -0.002829 -0.022224
1.45538 0.69816 14.93246 0.152460 -0.072751 -0.222458
0.11021 1.42344 7.87481 -0.027063 0.020218 -0.022340
8.73848 2.25736 15.43438 -0.070946 0.009806 -0.040858
0.46855 5.08377 2.57039 0.012515 -0.002108 -0.027727
0.66453 5.14960 10.10374 -0.271114 0.138963 -0.391897
2.97805 7.24526 6.28421 -0.021967 0.086574 -0.070249
3.72382 6.70262 13.20724 -0.042375 -0.000110 -0.057572
1.58928 7.44464 2.49881 0.010963 -0.015794 -0.044212
1.37728 7.59736 9.65529 -0.046154 0.116016 0.024424
4.08337 9.68223 6.28579 0.017085 -0.058226 -0.038059
3.65691 9.19855 13.85412 -0.110404 0.081323 0.056138
4.61780 7.90053 4.34818 0.057819 0.008928 -0.044941
4.25961 8.49336 11.33067 0.201322 0.046744 -0.140526
2.24916 9.12422 4.50229 -0.070012 0.025342 -0.055920
1.80251 8.39926 12.17194 0.036966 -0.006687 0.061168
2.67365 5.63953 8.39714 0.042823 0.020672 -0.064018
0.25361 6.27231 7.66067 -0.002769 0.048564 -0.073170
8.98541 5.25050 15.92065 0.107593 -0.059007 0.054602
5.41072 9.63904 2.44869 0.024317 -0.013971 -0.036140
5.58200 0.79556 10.34351 0.073102 -0.050971 0.267701
7.93904 1.91280 6.00913 -0.027962 0.061281 -0.024187
7.63225 1.96632 13.03319 -0.021947 -0.053982 0.095946
6.31234 2.32119 2.53686 -0.010270 -0.008218 -0.038867
6.39338 3.17739 9.61049 0.082001 -0.051410 0.210000
8.53974 4.34863 6.64330 -0.018017 -0.111627 -0.089501
8.97542 4.18162 13.72481 0.025258 0.046072 0.072745
9.47558 3.22251 4.35528 0.092113 -0.018443 -0.079688
9.19630 3.19497 11.41241 1.111574 -0.332026 -1.757649
6.95325 3.96298 4.55802 -0.068846 0.018548 -0.053414
6.85794 4.25748 12.05067 0.026560 0.005437 0.045378
7.36775 0.96360 8.43014 -0.105094 0.029087 0.078215
6.48186 1.04412 15.28769 0.027149 -0.103405 0.033028
4.92637 1.82554 7.91693 0.051097 0.017382 0.065734
3.81708 1.45307 15.51275 -0.070736 0.047556 -0.122315
5.37401 4.77851 2.47698 0.011805 0.011169 -0.053205
5.70209 5.65574 10.26315 -0.202455 0.044066 -0.325484
8.02405 6.79255 5.89061 -0.024053 0.079395 -0.068696
8.13560 7.00542 13.74295 -0.005997 -0.048977 -0.008584
6.35244 7.18407 2.51896 0.016267 0.002039 -0.040075
6.29235 8.10836 9.62738 -0.014364 0.132069 -0.040677
8.64195 9.21814 6.59683 0.000827 -0.064661 -0.054255
8.59322 9.54007 13.93152 -0.017205 0.140957 0.089291
9.57290 8.14634 4.28435 0.100569 -0.006587 -0.078444
9.10077 8.08767 11.38626 -0.888314 0.391391 1.986343
7.05564 8.87635 4.48975 -0.087929 0.047945 -0.079246
6.73107 8.83918 12.16453 0.055224 -0.037641 0.069617
7.53745 6.07474 8.42896 -0.013473 -0.012574 -0.017532
6.50596 5.68113 15.37769 -0.140309 -0.093349 -0.278443
5.04257 6.65376 7.83014 -0.021580 0.019689 -0.074857
4.14022 5.81944 15.81116 0.214553 -0.073981 -0.139642
5.37202 3.40241 16.26972 -0.037433 0.191136 0.021424
5.26481 2.62857 13.65012 -0.113401 0.050598 -0.070766
8.11165 7.61339 16.38103 0.054128 0.041460 0.119539
1.17931 3.57630 15.76961 -0.020571 0.030189 -0.001963
1.73040 6.33206 14.77472 0.120802 0.013606 -0.034025
6.57207 4.99167 17.90110 -0.317582 0.410628 -0.225096
4.29410 5.67334 18.03375 -0.030048 0.350908 0.430736
0.97890 1.10553 2.51757 -0.000862 -0.006596 0.007853
1.91994 2.91559 1.70414 0.005871 -0.010182 0.023956
0.90863 5.97807 2.57133 -0.003229 -0.012881 0.013466
2.02044 7.69333 1.66475 -0.000645 -0.009639 0.042321
5.74587 0.83143 2.53578 0.000683 -0.017633 -0.010230
6.68857 2.58671 1.68167 0.000453 -0.003937 0.027604
5.74850 5.70069 2.54215 0.005320 -0.011310 0.009725
6.74205 7.43679 1.66582 0.008023 -0.014439 0.036147
5.98183 2.20459 13.12510 -0.014807 0.025759 0.004205
0.77687 0.13989 14.49747 0.041252 0.081036 0.064700
7.51020 8.36823 16.28204 0.016744 0.107003 0.000988
1.44671 2.63261 15.79405 -0.016140 0.056327 -0.012774
1.21521 5.95678 15.50836 0.011233 -0.046510 0.121987
7.52426 5.16394 17.77684 -0.253440 -0.073227 -0.244574
4.83930 6.16145 18.67767 0.307497 -0.317073 0.380679
3.87256 6.36135 17.45518 -0.355590 -0.383293 0.023331
-----------------------------------------------------------------------------------
total drift: 0.075311 0.039105 0.057498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9918933309 eV
energy without entropy= -846.1322912724 energy(sigma->0) = -846.03869264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.980 0.496 2.107
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.534 2.159
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.477 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.981 0.505 2.112
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.950 0.474 2.044
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.599 0.889 0.429 1.917
29 0.623 0.957 0.475 2.055
30 0.625 0.973 0.494 2.092
31 0.587 0.866 0.424 1.877
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.007 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.010 0.006 4.254
44 1.235 2.992 0.006 4.232
45 1.240 2.963 0.010 4.213
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.238 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.989 0.006 4.229
51 1.237 2.990 0.006 4.233
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.956 0.006 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.969 0.004 4.202
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.953 0.006 4.197
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.984 0.006 4.230
93 1.230 3.008 0.005 4.243
94 1.239 2.964 0.005 4.208
95 1.229 2.992 0.005 4.226
96 1.245 2.982 0.010 4.238
97 1.244 2.955 0.011 4.211
98 1.245 2.956 0.011 4.212
99 1.243 2.960 0.010 4.214
100 1.243 2.942 0.010 4.195
101 1.256 2.950 0.016 4.222
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.153 0.006 0.000 0.159
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.09 239.21 16.07 363.37
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1170.243
User time (sec): 874.885
System time (sec): 295.359
Elapsed time (sec): 1170.952
Maximum memory used (kb): 959880.
Average memory used (kb): N/A
Minor page faults: 455672
Major page faults: 0
Voluntary context switches: 34924