./iterations/neb0_image05_iter41_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 09:19:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.63 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.590 0.617- 39 1.61 99 1.63 51 1.64 94 1.65
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.657 0.652- 92 1.62 97 1.65 82 1.66 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 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.221 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.567 0.515 0.707- 95 1.66 100 1.68 92 1.69 94 1.74 101 2.10
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.553- 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 0.358 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.591- 3 1.62 14 1.62
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.863 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.679- 29 1.66 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 0.784 0.201 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 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.63
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.834 0.718 0.586- 28 1.65 24 1.66
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 0.884 0.979 0.594- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.585 0.655- 24 1.62 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.593 0.677- 10 1.65 31 1.74
95 0.549 0.350 0.693- 30 1.61 31 1.66
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.177 0.647 0.630- 114 0.98 10 1.63
100 0.667 0.506 0.765- 115 0.96 31 1.68
101 0.443 0.595 0.772- 116 1.01 117 1.06 31 2.10
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 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.98
115 0.762 0.530 0.762- 100 0.96
116 0.500 0.629 0.805- 101 1.01
117 0.410 0.651 0.735- 101 1.06
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
0.303116760 0.088380800 0.608965300
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343192690 0.346613790 0.536442200
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331871980 0.590274460 0.617441610
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343822460 0.839313420 0.539244180
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811837670 0.123040250 0.617188530
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835781990 0.353356070 0.536087550
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815566660 0.656907630 0.651608060
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838784010 0.856017420 0.545030180
0.964356210 0.387072840 0.650869750
0.539721530 0.221278120 0.650216360
0.567427290 0.515456480 0.706698190
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302120170 0.187327960 0.552581000
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357659630 0.435836770 0.594959450
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196088280 0.406833140 0.513603270
0.264636230 0.071637870 0.356300840
0.151210760 0.071645630 0.636887300
0.011309780 0.146078830 0.336132900
0.895899170 0.231374220 0.658469680
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381294560 0.689080640 0.564464660
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374530670 0.944625020 0.591459810
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185029930 0.863130530 0.519502660
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921904550 0.537678630 0.679104830
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783873780 0.200679580 0.556127780
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920681500 0.429230500 0.585890630
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703774460 0.436352540 0.514373680
0.756106810 0.098888730 0.359836870
0.666431960 0.104934500 0.652116910
0.505562790 0.187344010 0.337930610
0.392839920 0.148156150 0.662331060
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834360790 0.718193640 0.585765430
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.884398340 0.979207890 0.594088940
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691132520 0.906938150 0.519206320
0.773522520 0.623413830 0.359786520
0.666309720 0.584623520 0.654898900
0.517488120 0.682834440 0.334225970
0.423407060 0.593028630 0.676683210
0.549214000 0.349650650 0.693154320
0.540976310 0.270419610 0.582699190
0.830177630 0.779908860 0.699329970
0.120963020 0.366245300 0.673006080
0.176960200 0.647180560 0.629995720
0.666702320 0.506290670 0.764973010
0.443209320 0.595239910 0.771825600
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
0.614275490 0.226916090 0.560318610
0.080886030 0.014761140 0.619010180
0.768811600 0.857985880 0.694912760
0.148428680 0.269572900 0.674416950
0.119337210 0.613357190 0.661047990
0.762434060 0.530128390 0.762363510
0.500393760 0.629186560 0.804959120
0.410024850 0.650592100 0.735424080
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
0.30311676 0.08838080 0.60896530
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34319269 0.34661379 0.53644220
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33187198 0.59027446 0.61744161
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34382246 0.83931342 0.53924418
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81183767 0.12304025 0.61718853
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83578199 0.35335607 0.53608755
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81556666 0.65690763 0.65160806
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83878401 0.85601742 0.54503018
0.96435621 0.38707284 0.65086975
0.53972153 0.22127812 0.65021636
0.56742729 0.51545648 0.70669819
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30212017 0.18732796 0.55258100
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35765963 0.43583677 0.59495945
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19608828 0.40683314 0.51360327
0.26463623 0.07163787 0.35630084
0.15121076 0.07164563 0.63688730
0.01130978 0.14607883 0.33613290
0.89589917 0.23137422 0.65846968
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38129456 0.68908064 0.56446466
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37453067 0.94462502 0.59145981
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18502993 0.86313053 0.51950266
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92190455 0.53767863 0.67910483
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78387378 0.20067958 0.55612778
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92068150 0.42923050 0.58589063
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70377446 0.43635254 0.51437368
0.75610681 0.09888873 0.35983687
0.66643196 0.10493450 0.65211691
0.50556279 0.18734401 0.33793061
0.39283992 0.14815615 0.66233106
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83436079 0.71819364 0.58576543
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88439834 0.97920789 0.59408894
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69113252 0.90693815 0.51920632
0.77352252 0.62341383 0.35978652
0.66630972 0.58462352 0.65489890
0.51748812 0.68283444 0.33422597
0.42340706 0.59302863 0.67668321
0.54921400 0.34965065 0.69315432
0.54097631 0.27041961 0.58269919
0.83017763 0.77990886 0.69932997
0.12096302 0.36624530 0.67300608
0.17696020 0.64718056 0.62999572
0.66670232 0.50629067 0.76497301
0.44320932 0.59523991 0.77182560
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
0.61427549 0.22691609 0.56031861
0.08088603 0.01476114 0.61901018
0.76881160 0.85798588 0.69491276
0.14842868 0.26957290 0.67441695
0.11933721 0.61335719 0.66104799
0.76243406 0.53012839 0.76236351
0.50039376 0.62918656 0.80495912
0.41002485 0.65059210 0.73542408
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95366671 0.86121080 14.26664418
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34417939 3.37751569 12.56759620
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23386677 5.75182323 14.46522446
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35031607 8.17853854 12.63324009
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91080604 1.19894357 14.45929538
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14412716 3.44321462 12.55928757
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94714252 6.40111816 15.26566512
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17337980 8.34130767 12.76879265
9.39699550 3.77176162 15.24836822
5.25921930 2.15620481 15.23306081
5.52919309 5.02277289 16.55629905
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94395561 1.82538359 12.94569084
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48514989 4.24693295 13.93851961
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91074695 3.96431230 12.03253306
2.57870011 0.69806233 8.34730206
1.47344603 0.69813795 14.92079186
0.11020612 1.42343886 7.87481402
8.72992820 2.25458444 15.42641695
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71545621 6.71462226 13.22409743
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64954670 9.20472847 13.85653116
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80299085 8.41062009 12.17074208
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98333294 5.23931263 15.90985064
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63831695 1.95548604 13.02878367
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97141515 4.18255935 13.72605819
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85780355 4.25195878 12.05058198
7.36774671 0.96360343 8.43014304
6.49392628 1.02251535 15.27758629
4.92636561 1.82553998 7.91693019
3.82795789 1.44368094 15.51688013
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13027853 6.99830865 13.72312505
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.61786043 9.54171503 13.91812558
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73461644 8.83749555 12.16379952
7.53745096 6.07474385 8.42896346
6.49273513 5.69675866 15.34276186
5.04256984 6.65375729 7.83013907
4.12581388 5.77866074 15.85311771
5.35171696 3.40710782 16.23899760
5.27144628 2.63505521 13.65129016
8.08951648 7.59968150 16.38367875
1.17870238 3.56881140 15.76697108
1.72435682 6.30633447 14.75933813
6.49656075 4.93345830 17.92154289
4.31877344 5.80020816 18.08208317
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
5.98569694 2.21114299 13.12696509
0.78817936 0.14383727 14.50197241
7.49154625 8.36048897 16.28019377
1.44633656 2.62680460 15.80002449
1.16285996 5.97674873 15.48682077
7.42940146 5.16574067 17.86040836
4.87599692 6.13099518 18.85832468
3.99541335 6.33957761 17.22928001
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4240331E+04 (-0.2386092E+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 = 46158.77936114
-Hartree energ DENC = -76267.26405610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29559872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00389457
eigenvalues EBANDS = -1924.54420804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.33050671 eV
energy without entropy = 4240.32661214 energy(sigma->0) = 4240.32920852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665466E+04 (-0.4570165E+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 = 46158.77936114
-Hartree energ DENC = -76267.26405610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29559872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01368223
eigenvalues EBANDS = -6590.02032630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.13582389 eV
energy without entropy = -425.14950612 energy(sigma->0) = -425.14038463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5166823E+03 (-0.5143907E+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 = 46158.77936114
-Hartree energ DENC = -76267.26405610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29559872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178928
eigenvalues EBANDS = -7106.70071904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.81810959 eV
energy without entropy = -941.82989887 energy(sigma->0) = -941.82203935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1240969E+02 (-0.1236266E+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 = 46158.77936114
-Hartree energ DENC = -76267.26405610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29559872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177386
eigenvalues EBANDS = -7119.11039844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.22780441 eV
energy without entropy = -954.23957827 energy(sigma->0) = -954.23172903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4083017E+00 (-0.4077373E+00)
number of electron 560.0000104 magnetization
augmentation part 51.8941138 magnetization
Broyden mixing:
rms(total) = 0.81144E+01 rms(broyden)= 0.81088E+01
rms(prec ) = 0.84264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -76267.26405610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29559872
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176660
eigenvalues EBANDS = -7119.51869285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.63610608 eV
energy without entropy = -954.64787268 energy(sigma->0) = -954.64002828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080117E+03 (-0.4697987E+02)
number of electron 560.0000089 magnetization
augmentation part 42.2595120 magnetization
Broyden mixing:
rms(total) = 0.37499E+01 rms(broyden)= 0.37476E+01
rms(prec ) = 0.37830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -77582.55392909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03940341
PAW double counting = 45852.22898024 -45455.58495976
entropy T*S EENTRO = 0.01168660
eigenvalues EBANDS = -5756.26210028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62438675 eV
energy without entropy = -846.63607335 energy(sigma->0) = -846.62828229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4850663E+00 (-0.1453528E+01)
number of electron 560.0000089 magnetization
augmentation part 41.5716011 magnetization
Broyden mixing:
rms(total) = 0.14557E+01 rms(broyden)= 0.14555E+01
rms(prec ) = 0.14844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.2773 1.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -77801.30780389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14660993
PAW double counting = 65414.80754873 -65017.85438292
entropy T*S EENTRO = 0.01186410
eigenvalues EBANDS = -5548.43968859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13932050 eV
energy without entropy = -846.15118460 energy(sigma->0) = -846.14327520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3654693E+00 (-0.9763848E-01)
number of electron 560.0000089 magnetization
augmentation part 41.7849855 magnetization
Broyden mixing:
rms(total) = 0.59451E+00 rms(broyden)= 0.59449E+00
rms(prec ) = 0.61279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0861 1.0861 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -77908.53194004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06994000
PAW double counting = 75344.10433658 -74947.19850775
entropy T*S EENTRO = 0.01499242
eigenvalues EBANDS = -5444.72920454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77385119 eV
energy without entropy = -845.78884360 energy(sigma->0) = -845.77884866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8112114E-01 (-0.4296132E-01)
number of electron 560.0000089 magnetization
augmentation part 41.7095172 magnetization
Broyden mixing:
rms(total) = 0.87273E-01 rms(broyden)= 0.87203E-01
rms(prec ) = 0.10161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.5181 1.3698 1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78046.82236984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99330683
PAW double counting = 83196.65888121 -82800.31322438
entropy T*S EENTRO = 0.02304694
eigenvalues EBANDS = -5311.72890295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.69273005 eV
energy without entropy = -845.71577699 energy(sigma->0) = -845.70041236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1319083E-01 (-0.7271652E-02)
number of electron 560.0000091 magnetization
augmentation part 41.6698264 magnetization
Broyden mixing:
rms(total) = 0.81339E-01 rms(broyden)= 0.81044E-01
rms(prec ) = 0.97673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
2.5283 1.4222 1.0241 1.0241 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78075.80982606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51463934
PAW double counting = 82754.68076874 -82358.29549925
entropy T*S EENTRO = 0.05208328
eigenvalues EBANDS = -5283.31823740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67953922 eV
energy without entropy = -845.73162251 energy(sigma->0) = -845.69690032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1164234E-01 (-0.1548573E-02)
number of electron 560.0000089 magnetization
augmentation part 41.6800223 magnetization
Broyden mixing:
rms(total) = 0.67593E-01 rms(broyden)= 0.67462E-01
rms(prec ) = 0.82545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.5217 1.5946 1.0371 1.0371 0.4288 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78081.83409883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55015623
PAW double counting = 82695.99965575 -82299.58714570
entropy T*S EENTRO = 0.07526149
eigenvalues EBANDS = -5277.36825795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66789688 eV
energy without entropy = -845.74315837 energy(sigma->0) = -845.69298404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) : 0.1493104E-01 (-0.6241167E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6755977 magnetization
Broyden mixing:
rms(total) = 0.82395E-01 rms(broyden)= 0.82233E-01
rms(prec ) = 0.10525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.5264 1.6183 1.0366 1.0366 0.4494 0.4494 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78089.04691666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63309667
PAW double counting = 82558.67246010 -82162.23975445
entropy T*S EENTRO = 0.10715309
eigenvalues EBANDS = -5270.27553672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65296584 eV
energy without entropy = -845.76011893 energy(sigma->0) = -845.68868353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.7500446E-02 (-0.2855747E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6761800 magnetization
Broyden mixing:
rms(total) = 0.65229E-01 rms(broyden)= 0.65180E-01
rms(prec ) = 0.83172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.5291 1.7988 1.0379 1.0379 0.7904 0.7904 0.5801 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78089.32472011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64187297
PAW double counting = 82553.10409337 -82156.66837723
entropy T*S EENTRO = 0.08002985
eigenvalues EBANDS = -5269.98989727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66046628 eV
energy without entropy = -845.74049613 energy(sigma->0) = -845.68714290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.2932321E-02 (-0.1420855E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6758551 magnetization
Broyden mixing:
rms(total) = 0.35923E-01 rms(broyden)= 0.35227E-01
rms(prec ) = 0.46427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.6034 2.1747 0.6167 1.0484 1.0484 0.8319 0.8319 0.7958 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78104.76399181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74623506
PAW double counting = 82384.01633753 -81987.53746883
entropy T*S EENTRO = 0.06366184
eigenvalues EBANDS = -5254.67883990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65753396 eV
energy without entropy = -845.72119581 energy(sigma->0) = -845.67875458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1910549E-02 (-0.1025100E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6848357 magnetization
Broyden mixing:
rms(total) = 0.27721E-01 rms(broyden)= 0.27628E-01
rms(prec ) = 0.36114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
2.7564 2.4970 0.6287 0.8361 0.8361 1.0846 1.0846 0.9620 0.9024 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78121.72611820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82667426
PAW double counting = 82240.22383881 -81843.66893557
entropy T*S EENTRO = 0.05827890
eigenvalues EBANDS = -5237.86589375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65562341 eV
energy without entropy = -845.71390231 energy(sigma->0) = -845.67504971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) :-0.6814790E-03 (-0.3452077E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6851167 magnetization
Broyden mixing:
rms(total) = 0.25649E-01 rms(broyden)= 0.25609E-01
rms(prec ) = 0.31596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.7637 2.5485 0.6300 1.2128 1.2128 1.0869 1.0869 0.8096 0.8096 0.6787
0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78136.32813336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89548057
PAW double counting = 82159.54109074 -81762.95552221
entropy T*S EENTRO = 0.05521874
eigenvalues EBANDS = -5223.36097151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65630489 eV
energy without entropy = -845.71152363 energy(sigma->0) = -845.67471114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.3314443E-02 (-0.4192553E-03)
number of electron 560.0000089 magnetization
augmentation part 41.6831962 magnetization
Broyden mixing:
rms(total) = 0.21799E-01 rms(broyden)= 0.21690E-01
rms(prec ) = 0.27123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.8765 2.5408 0.6311 1.3564 1.3564 1.1174 1.1174 0.8792 0.8792 0.7318
0.7318 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78144.81565382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93563129
PAW double counting = 82190.54773087 -81793.96121787
entropy T*S EENTRO = 0.05196901
eigenvalues EBANDS = -5214.91461095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65961934 eV
energy without entropy = -845.71158834 energy(sigma->0) = -845.67694234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.6636762E-02 (-0.2727690E-03)
number of electron 560.0000089 magnetization
augmentation part 41.6822514 magnetization
Broyden mixing:
rms(total) = 0.33096E-01 rms(broyden)= 0.33042E-01
rms(prec ) = 0.38657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.8765 2.7005 0.6317 1.8891 1.2037 1.2037 1.1126 1.0452 1.0452 0.7783
0.7783 0.7221 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78154.50533711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96350683
PAW double counting = 82226.68646182 -81830.09653649
entropy T*S EENTRO = 0.05087222
eigenvalues EBANDS = -5205.26175550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66625610 eV
energy without entropy = -845.71712831 energy(sigma->0) = -845.68321350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.8967014E-02 (-0.5686188E-03)
number of electron 560.0000089 magnetization
augmentation part 41.6814327 magnetization
Broyden mixing:
rms(total) = 0.36073E-01 rms(broyden)= 0.36067E-01
rms(prec ) = 0.42127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.9142 2.6838 0.6317 1.8049 1.1889 1.1889 1.1915 1.0475 1.0475 0.7775
0.7775 0.7138 0.3498 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78161.80072269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97968810
PAW double counting = 82232.15334670 -81835.56611577
entropy T*S EENTRO = 0.05062812
eigenvalues EBANDS = -5197.98857970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67522311 eV
energy without entropy = -845.72585123 energy(sigma->0) = -845.69209915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3225135E-02 (-0.1030046E-02)
number of electron 560.0000089 magnetization
augmentation part 41.6824446 magnetization
Broyden mixing:
rms(total) = 0.44808E-01 rms(broyden)= 0.44805E-01
rms(prec ) = 0.51184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.9796 2.6545 1.8860 0.6315 1.2044 1.2044 1.2521 1.0316 1.0316 0.7878
0.7878 0.7175 0.3497 0.3684 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78162.47012130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98107939
PAW double counting = 82229.62718806 -81833.04005119
entropy T*S EENTRO = 0.05037154
eigenvalues EBANDS = -5197.32344689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67844825 eV
energy without entropy = -845.72881979 energy(sigma->0) = -845.69523876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1313881E-02 (-0.1323532E-03)
number of electron 560.0000089 magnetization
augmentation part 41.6825461 magnetization
Broyden mixing:
rms(total) = 0.48066E-01 rms(broyden)= 0.48064E-01
rms(prec ) = 0.54197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
3.0065 2.6415 1.8652 0.6303 1.1964 1.1964 1.2857 1.0165 1.0165 0.7962
0.7962 0.5664 0.7041 0.3498 0.3511 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78163.68087151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98343689
PAW double counting = 82225.38709933 -81828.80030787
entropy T*S EENTRO = 0.05061866
eigenvalues EBANDS = -5196.11626977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67976213 eV
energy without entropy = -845.73038079 energy(sigma->0) = -845.69663502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1210528E-04 (-0.2243540E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6827178 magnetization
Broyden mixing:
rms(total) = 0.50054E-01 rms(broyden)= 0.50054E-01
rms(prec ) = 0.55902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
3.6534 1.9087 2.5396 2.1775 0.6321 1.0648 1.0648 1.2177 1.2177 1.1761
1.0589 0.7734 0.7734 0.7870 0.7870 0.3497 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78164.30573510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98236190
PAW double counting = 82215.87212927 -81819.28353806
entropy T*S EENTRO = 0.05076625
eigenvalues EBANDS = -5195.49226641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67975002 eV
energy without entropy = -845.73051627 energy(sigma->0) = -845.69667211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.6650974E-02 (-0.3349983E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6839400 magnetization
Broyden mixing:
rms(total) = 0.53878E-01 rms(broyden)= 0.53858E-01
rms(prec ) = 0.57627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.6105 3.7648 2.5109 2.5109 0.6321 1.0925 1.0925 1.1302 1.1302 1.1015
1.1015 0.8065 0.8065 0.7563 0.7563 0.7099 0.3497 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78166.29791383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97597024
PAW double counting = 82171.61680153 -81775.01912011
entropy T*S EENTRO = 0.05213934
eigenvalues EBANDS = -5193.49750835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67309905 eV
energy without entropy = -845.72523839 energy(sigma->0) = -845.69047883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) : 0.3321747E-02 (-0.5245307E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6845743 magnetization
Broyden mixing:
rms(total) = 0.51553E-01 rms(broyden)= 0.51546E-01
rms(prec ) = 0.54548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
2.6122 3.7630 2.5156 2.5156 0.6321 1.1030 1.1030 1.1325 1.1325 1.1025
1.1025 0.8047 0.8047 0.7578 0.7578 0.7088 0.3497 0.4127 0.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78165.59002165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97885701
PAW double counting = 82177.20644585 -81780.61060387
entropy T*S EENTRO = 0.05346022
eigenvalues EBANDS = -5194.20444701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66977730 eV
energy without entropy = -845.72323752 energy(sigma->0) = -845.68759738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9427070E-03 (-0.3675549E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6852025 magnetization
Broyden mixing:
rms(total) = 0.48914E-01 rms(broyden)= 0.48913E-01
rms(prec ) = 0.51801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
3.7890 2.6777 2.5025 2.5025 0.6321 1.0793 1.0793 1.1392 1.1392 1.1162
1.1162 0.8129 0.8129 0.7598 0.7598 0.7367 0.3497 0.4073 0.2056 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78165.78809462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97680300
PAW double counting = 82170.71925219 -81774.12234592
entropy T*S EENTRO = 0.05349971
eigenvalues EBANDS = -5194.00636651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67072001 eV
energy without entropy = -845.72421972 energy(sigma->0) = -845.68855324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.6395559E-03 (-0.5750582E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6853598 magnetization
Broyden mixing:
rms(total) = 0.48301E-01 rms(broyden)= 0.48300E-01
rms(prec ) = 0.51126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
3.4083 4.1726 2.6661 2.4549 0.6321 1.2449 1.2449 1.4990 1.0585 1.0585
1.1161 1.1161 1.1171 0.7741 0.7741 0.8060 0.8060 0.4726 0.4726 0.3497
0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78165.80621025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97543643
PAW double counting = 82166.63166697 -81770.03568490
entropy T*S EENTRO = 0.05419638
eigenvalues EBANDS = -5193.98601722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67008045 eV
energy without entropy = -845.72427684 energy(sigma->0) = -845.68814591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.7199423E-02 (-0.5996411E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6860265 magnetization
Broyden mixing:
rms(total) = 0.40727E-01 rms(broyden)= 0.40683E-01
rms(prec ) = 0.45115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
3.4188 4.1621 2.6591 2.4538 1.2529 1.2529 0.6321 1.4786 1.0592 1.0592
1.1233 1.1233 1.1257 0.7738 0.7738 0.8045 0.8045 0.4708 0.4708 0.3497
0.3664 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78165.46058583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97087433
PAW double counting = 82180.21129313 -81783.62619165
entropy T*S EENTRO = 0.07341593
eigenvalues EBANDS = -5194.32821908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66288103 eV
energy without entropy = -845.73629696 energy(sigma->0) = -845.68735301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9609462E-03 (-0.9616501E-03)
number of electron 560.0000088 magnetization
augmentation part 41.6852303 magnetization
Broyden mixing:
rms(total) = 0.31898E-01 rms(broyden)= 0.31891E-01
rms(prec ) = 0.36042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
3.3659 4.2629 2.6385 2.4135 0.6321 1.1974 1.1974 1.5610 1.0841 1.0841
1.0988 1.0988 1.1096 0.7738 0.7738 0.7933 0.7933 0.4821 0.4821 0.3497
0.3580 0.0262 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78165.47085419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97090131
PAW double counting = 82180.14049137 -81783.55538633
entropy T*S EENTRO = 0.07325077
eigenvalues EBANDS = -5194.31877704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66384198 eV
energy without entropy = -845.73709274 energy(sigma->0) = -845.68825890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.1467949E-02 (-0.1892120E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6853856 magnetization
Broyden mixing:
rms(total) = 0.31288E-01 rms(broyden)= 0.31283E-01
rms(prec ) = 0.34218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
5.0817 3.2602 2.6158 2.2490 1.8146 1.2011 1.2011 0.6321 1.1270 1.1270
1.1693 1.0364 1.0364 0.7682 0.7682 0.6931 0.6931 0.5628 0.5628 0.3497
0.4210 0.3226 0.3226 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78165.73072905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96867547
PAW double counting = 82174.13781059 -81777.54987308
entropy T*S EENTRO = 0.06774848
eigenvalues EBANDS = -5194.05547447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66530992 eV
energy without entropy = -845.73305841 energy(sigma->0) = -845.68789275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6094109E-03 (-0.5022999E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6852360 magnetization
Broyden mixing:
rms(total) = 0.32870E-01 rms(broyden)= 0.32868E-01
rms(prec ) = 0.36196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
5.7264 3.1637 2.8791 2.4396 1.2487 1.2487 0.6321 1.7050 1.1665 1.1665
1.1332 1.0906 1.0906 0.8093 0.8093 0.7569 0.7569 0.8245 0.7213 0.4686
0.4686 0.3498 0.3353 0.0577 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.18093783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97433912
PAW double counting = 82180.39505147 -81783.80826837
entropy T*S EENTRO = 0.06935038
eigenvalues EBANDS = -5192.61198625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66591934 eV
energy without entropy = -845.73526971 energy(sigma->0) = -845.68903613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.2247169E-02 (-0.1199261E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6850816 magnetization
Broyden mixing:
rms(total) = 0.28634E-01 rms(broyden)= 0.28622E-01
rms(prec ) = 0.30824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
6.3007 3.2125 2.8883 2.3721 1.7638 0.6321 1.2087 1.2087 1.2719 1.2719
1.1285 1.1285 1.0576 1.0576 0.7727 0.7727 0.7790 0.7790 0.6761 0.6761
0.4684 0.4684 0.3497 0.0577 0.3095 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.37873370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97517579
PAW double counting = 82207.11105495 -81810.52675655
entropy T*S EENTRO = 0.06261415
eigenvalues EBANDS = -5191.40805328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66816650 eV
energy without entropy = -845.73078065 energy(sigma->0) = -845.68903789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) : 0.2281755E-02 (-0.1216841E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6848468 magnetization
Broyden mixing:
rms(total) = 0.31778E-01 rms(broyden)= 0.31764E-01
rms(prec ) = 0.36007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
6.5921 3.2263 2.9386 2.2784 2.0817 1.1977 1.1977 0.6321 1.3155 1.3155
1.1556 1.1556 1.0785 1.0785 0.8239 0.8239 0.7768 0.7768 0.7580 0.5426
0.5426 0.3996 0.3996 0.3497 0.3804 0.0577 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.15513262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97996391
PAW double counting = 82222.82202583 -81826.24050334
entropy T*S EENTRO = 0.07312405
eigenvalues EBANDS = -5191.64189472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66588475 eV
energy without entropy = -845.73900880 energy(sigma->0) = -845.69025943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.8840486E-03 (-0.5615996E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6835611 magnetization
Broyden mixing:
rms(total) = 0.34230E-01 rms(broyden)= 0.34222E-01
rms(prec ) = 0.39647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
6.6269 3.2335 2.9420 2.3217 1.9783 1.1964 1.1964 0.6321 1.2629 1.2629
1.2417 1.2417 1.0784 1.0784 0.7865 0.7865 0.8043 0.8043 0.7666 0.5694
0.5694 0.2623 0.4300 0.4300 0.3507 0.3490 0.0577 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.99877335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98139657
PAW double counting = 82235.88890751 -81839.30777256
entropy T*S EENTRO = 0.07789062
eigenvalues EBANDS = -5191.80318163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66500070 eV
energy without entropy = -845.74289132 energy(sigma->0) = -845.69096424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1929950E-03 (-0.3525183E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6832740 magnetization
Broyden mixing:
rms(total) = 0.33260E-01 rms(broyden)= 0.33259E-01
rms(prec ) = 0.38827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
6.6779 3.2334 2.9367 2.2856 2.1115 1.1964 1.1964 0.6321 1.2485 1.2485
1.2270 1.2270 1.0737 1.0737 0.7947 0.7947 0.7688 0.7710 0.7710 0.5738
0.5738 0.4310 0.4310 0.3493 0.3512 0.1575 0.1575 0.0577 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.99207139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98191498
PAW double counting = 82236.21196167 -81839.63109726
entropy T*S EENTRO = 0.07837953
eigenvalues EBANDS = -5191.81042738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66480771 eV
energy without entropy = -845.74318723 energy(sigma->0) = -845.69093422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.3110104E-04 (-0.5577359E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6832697 magnetization
Broyden mixing:
rms(total) = 0.33887E-01 rms(broyden)= 0.33887E-01
rms(prec ) = 0.39517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
6.6934 3.2265 2.9637 2.2776 2.2776 0.6321 1.1831 1.1831 1.0142 1.0142
1.2775 1.2775 1.1681 1.1681 1.0688 1.0688 0.7808 0.7808 0.8009 0.8009
0.7765 0.5926 0.5926 0.4332 0.4332 0.0577 0.3499 0.3465 0.1846 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.02430380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98208082
PAW double counting = 82234.95415393 -81838.37259678
entropy T*S EENTRO = 0.07869581
eigenvalues EBANDS = -5191.77933872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66477661 eV
energy without entropy = -845.74347242 energy(sigma->0) = -845.69100854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.7943654E-03 (-0.1823895E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6835051 magnetization
Broyden mixing:
rms(total) = 0.36051E-01 rms(broyden)= 0.36051E-01
rms(prec ) = 0.40943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
6.6878 3.2267 2.9655 2.2810 2.2810 0.6321 1.1799 1.1799 1.0626 1.0626
1.2835 1.2835 1.1642 1.1642 1.0694 1.0694 0.7810 0.7810 0.7998 0.7998
0.7757 0.5911 0.5911 0.4334 0.4334 0.0577 0.3499 0.3464 0.0786 0.1755
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.12227647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98117257
PAW double counting = 82226.82628469 -81830.24108316
entropy T*S EENTRO = 0.07673038
eigenvalues EBANDS = -5191.68293111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66557097 eV
energy without entropy = -845.74230135 energy(sigma->0) = -845.69114776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.3605799E-03 (-0.3639465E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6834478 magnetization
Broyden mixing:
rms(total) = 0.38187E-01 rms(broyden)= 0.38187E-01
rms(prec ) = 0.43571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
6.7361 3.2250 2.9580 2.3555 2.3555 1.3789 1.3789 1.1933 1.1933 0.6321
1.2919 1.2919 1.1390 1.1390 1.0717 1.0717 0.7856 0.7856 0.7835 0.7576
0.7576 0.6081 0.6081 0.4823 0.4823 0.4328 0.4328 0.0577 0.3500 0.3475
0.2007 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.01834537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98130568
PAW double counting = 82226.83732574 -81830.25140309
entropy T*S EENTRO = 0.07863241
eigenvalues EBANDS = -5191.78925790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66521039 eV
energy without entropy = -845.74384280 energy(sigma->0) = -845.69142119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1168210E-03 (-0.5429963E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6835045 magnetization
Broyden mixing:
rms(total) = 0.40444E-01 rms(broyden)= 0.40444E-01
rms(prec ) = 0.45820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
6.6840 3.2234 2.9684 2.3641 2.3641 1.7376 1.7376 0.6321 1.2048 1.2048
1.2681 1.2681 1.1641 1.1641 1.0667 1.0667 0.7309 0.7309 0.7855 0.7855
0.7859 0.7786 0.7786 0.6049 0.6049 0.0577 0.4378 0.4378 0.3833 0.3495
0.3535 0.2042 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.99477955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98063746
PAW double counting = 82223.80908584 -81827.22148879
entropy T*S EENTRO = 0.07897511
eigenvalues EBANDS = -5191.81428943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66532721 eV
energy without entropy = -845.74430232 energy(sigma->0) = -845.69165225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2281825E-04 (-0.8072033E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6835146 magnetization
Broyden mixing:
rms(total) = 0.41497E-01 rms(broyden)= 0.41497E-01
rms(prec ) = 0.46949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
6.6968 3.2201 3.0066 2.4705 2.4705 2.3411 2.3411 1.2161 1.2161 0.6321
1.2480 1.2480 1.1676 1.1676 0.9460 0.9460 1.0647 1.0647 0.7807 0.7807
0.8050 0.8050 0.7774 0.5773 0.5773 0.0577 0.5263 0.5263 0.4375 0.4375
0.3503 0.3486 0.2538 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.96268705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98034181
PAW double counting = 82223.48954785 -81826.90179108
entropy T*S EENTRO = 0.07937704
eigenvalues EBANDS = -5191.84662511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66530439 eV
energy without entropy = -845.74468144 energy(sigma->0) = -845.69176341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.3687305E-03 (-0.7122283E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6837081 magnetization
Broyden mixing:
rms(total) = 0.43378E-01 rms(broyden)= 0.43377E-01
rms(prec ) = 0.48623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
6.7086 3.2209 2.9302 2.9302 2.9946 2.3763 2.3763 0.6321 1.2168 1.2168
1.2263 1.2263 1.0261 1.0261 1.1530 1.1530 1.0677 1.0677 0.7886 0.7886
0.7873 0.7742 0.7742 0.6250 0.6250 0.5877 0.5877 0.0577 0.4369 0.4369
0.4132 0.3491 0.3509 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.95176224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97932350
PAW double counting = 82221.94800111 -81825.35943290
entropy T*S EENTRO = 0.07886063
eigenvalues EBANDS = -5191.85719536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66567312 eV
energy without entropy = -845.74453376 energy(sigma->0) = -845.69196000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1016931E-03 (-0.1402520E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6837016 magnetization
Broyden mixing:
rms(total) = 0.45086E-01 rms(broyden)= 0.45086E-01
rms(prec ) = 0.50577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
6.6962 3.2208 3.0555 3.0555 2.9937 2.3782 2.3782 1.2171 1.2171 0.6321
1.2251 1.2251 1.0344 1.0344 1.1533 1.1533 1.0681 1.0681 0.7887 0.7887
0.7859 0.7732 0.7732 0.6190 0.6190 0.5788 0.5788 0.0577 0.4364 0.4364
0.3898 0.3494 0.3517 0.1984 0.2046 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78167.89016292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97890501
PAW double counting = 82221.37063489 -81824.78160415
entropy T*S EENTRO = 0.07988472
eigenvalues EBANDS = -5191.91976111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66557143 eV
energy without entropy = -845.74545615 energy(sigma->0) = -845.69219967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1892364E-03 (-0.1048792E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6836382 magnetization
Broyden mixing:
rms(total) = 0.41416E-01 rms(broyden)= 0.41416E-01
rms(prec ) = 0.46724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
6.6902 3.2213 3.2739 3.2739 2.9722 2.3885 2.3885 0.6321 1.2138 1.2138
1.2400 1.2400 1.1575 1.1575 0.8236 0.8236 0.8897 0.8897 1.0682 1.0682
0.7884 0.7884 0.7898 0.7582 0.7582 0.6411 0.6411 0.5860 0.5860 0.0577
0.4374 0.4374 0.4251 0.3490 0.3507 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.01813591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98023756
PAW double counting = 82223.02832036 -81826.44052714
entropy T*S EENTRO = 0.07892525
eigenvalues EBANDS = -5191.79073446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66538219 eV
energy without entropy = -845.74430744 energy(sigma->0) = -845.69169061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2682360E-04 (-0.7366095E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6836010 magnetization
Broyden mixing:
rms(total) = 0.41210E-01 rms(broyden)= 0.41210E-01
rms(prec ) = 0.46523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
6.6911 3.2213 3.2642 3.2642 2.9724 2.3890 2.3890 0.6321 1.2139 1.2139
1.2405 1.2405 1.1571 1.1571 0.8050 0.8050 0.8944 0.8944 1.0682 1.0682
0.7885 0.7885 0.7896 0.7578 0.7578 0.6393 0.6393 0.5850 0.5850 0.4373
0.4373 0.0577 0.0019 0.4239 0.3507 0.3490 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.01964050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98023575
PAW double counting = 82223.04504151 -81826.45725774
entropy T*S EENTRO = 0.07889989
eigenvalues EBANDS = -5191.78922007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66540902 eV
energy without entropy = -845.74430890 energy(sigma->0) = -845.69170898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.1063862E-03 (-0.6956621E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6835607 magnetization
Broyden mixing:
rms(total) = 0.40722E-01 rms(broyden)= 0.40722E-01
rms(prec ) = 0.46110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
6.6064 4.2746 4.2746 3.2190 2.9643 2.3705 2.3705 1.3535 1.3535 1.2272
1.2272 0.6321 1.2226 1.2226 1.1728 1.1728 0.8685 0.8685 1.0668 1.0668
0.7832 0.7832 0.7907 0.7810 0.7810 0.6109 0.6109 0.6146 0.6146 0.0577
0.5095 0.5095 0.4387 0.4387 0.0412 0.3489 0.3506 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.03581555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98042337
PAW double counting = 82223.12949551 -81826.54196292
entropy T*S EENTRO = 0.07909260
eigenvalues EBANDS = -5191.77306779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66530263 eV
energy without entropy = -845.74439523 energy(sigma->0) = -845.69166683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.1165200E-03 (-0.1347797E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6835376 magnetization
Broyden mixing:
rms(total) = 0.40034E-01 rms(broyden)= 0.40034E-01
rms(prec ) = 0.45490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
6.6341 4.0655 4.0655 3.2193 2.9759 2.3732 2.3732 1.3213 1.3213 1.2284
1.2284 0.6321 1.2241 1.2241 1.1709 1.1709 0.8632 0.8632 1.0676 1.0676
0.2975 0.7817 0.7817 0.7900 0.7900 0.7868 0.6137 0.6137 0.6143 0.6143
0.5432 0.5005 0.4385 0.4385 0.0577 0.3506 0.3489 0.0406 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.06541270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98063698
PAW double counting = 82222.67844838 -81826.09109239
entropy T*S EENTRO = 0.07924184
eigenvalues EBANDS = -5191.74354035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66518611 eV
energy without entropy = -845.74442795 energy(sigma->0) = -845.69160006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.2030053E-03 (-0.4941208E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6834969 magnetization
Broyden mixing:
rms(total) = 0.38638E-01 rms(broyden)= 0.38638E-01
rms(prec ) = 0.44215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
6.4982 4.8884 4.8884 3.2177 2.9819 2.3728 2.3728 1.6217 1.6217 0.6321
1.2165 1.2165 1.1198 1.1198 1.2202 1.2202 1.1301 1.1301 1.0602 1.0602
0.7702 0.7702 0.7813 0.7813 0.8149 0.8149 0.7882 0.6112 0.6112 0.6143
0.6143 0.6230 0.0577 0.4383 0.4383 0.4693 0.0405 0.3506 0.3489 0.2036
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.16217500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98087455
PAW double counting = 82219.98482577 -81823.39770661
entropy T*S EENTRO = 0.07949102
eigenvalues EBANDS = -5191.64682496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66498311 eV
energy without entropy = -845.74447412 energy(sigma->0) = -845.69148011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.2100294E-03 (-0.2090320E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6834691 magnetization
Broyden mixing:
rms(total) = 0.39204E-01 rms(broyden)= 0.39203E-01
rms(prec ) = 0.44632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
6.5075 4.8461 4.8461 3.2179 2.9815 2.3730 2.3730 1.5673 1.5673 1.2168
1.2168 0.6321 1.2279 1.2279 1.0838 1.0838 1.1298 1.1298 1.0599 1.0599
0.7642 0.7642 0.8161 0.8161 0.7820 0.7820 0.7899 0.6118 0.6118 0.6163
0.6163 0.6228 0.1722 0.4383 0.4383 0.4691 0.0577 0.0405 0.3506 0.3489
0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.11089234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98077572
PAW double counting = 82221.55400759 -81824.96637289
entropy T*S EENTRO = 0.07906151
eigenvalues EBANDS = -5191.69830486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66519314 eV
energy without entropy = -845.74425464 energy(sigma->0) = -845.69154697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2080015E-03 (-0.1949392E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6834579 magnetization
Broyden mixing:
rms(total) = 0.38611E-01 rms(broyden)= 0.38611E-01
rms(prec ) = 0.43818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
6.5804 6.3407 6.3407 3.2156 2.9100 2.3566 2.3566 2.3908 2.3908 1.4067
1.4067 1.2194 1.2194 0.6321 1.2141 1.2141 1.1234 1.1234 1.0751 1.0751
0.8729 0.8729 0.9025 0.9025 0.8005 0.7562 0.7562 0.6697 0.6697 0.6444
0.6444 0.6124 0.6124 0.0577 0.5773 0.4382 0.4382 0.4696 0.0405 0.3506
0.3489 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.11431682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98105913
PAW double counting = 82222.59007434 -81826.00192980
entropy T*S EENTRO = 0.07823057
eigenvalues EBANDS = -5191.69505070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66540114 eV
energy without entropy = -845.74363171 energy(sigma->0) = -845.69147800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) :-0.3104010E-02 (-0.2217120E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6832713 magnetization
Broyden mixing:
rms(total) = 0.32651E-01 rms(broyden)= 0.32623E-01
rms(prec ) = 0.35265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
6.6381 6.6381 6.6128 3.2155 2.9462 2.2112 2.2112 2.0955 2.0955 1.4320
1.4320 1.2194 1.2194 0.6321 1.3578 1.3578 1.1297 1.1297 1.2019 0.8859
0.8859 0.9550 0.9249 0.9249 0.7723 0.7723 0.7899 0.7297 0.7297 0.0577
0.6309 0.6309 0.5988 0.5988 0.0405 0.5418 0.5418 0.4383 0.4383 0.4650
0.3506 0.3489 0.2036 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.34195561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98626547
PAW double counting = 82243.01772686 -81846.42242002
entropy T*S EENTRO = 0.06595030
eigenvalues EBANDS = -5191.47060428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66850515 eV
energy without entropy = -845.73445545 energy(sigma->0) = -845.69048858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.5790887E-03 (-0.9207882E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6824909 magnetization
Broyden mixing:
rms(total) = 0.31492E-01 rms(broyden)= 0.31487E-01
rms(prec ) = 0.33902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
6.7747 6.7747 6.6624 3.2027 2.5412 2.2588 2.2588 1.6552 1.6552 1.4062
1.4062 1.1671 1.1671 0.5908 1.1431 1.1431 1.2087 1.2087 0.8731 0.8731
0.0703 0.8462 0.8462 0.7842 0.7842 0.6577 0.6577 0.5604 0.5604 0.0393
0.1549 0.1549 0.3629 0.3629 0.3800 0.3800 0.6241 0.6241 0.5042 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.33222555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98907238
PAW double counting = 82256.96529530 -81860.37141428
entropy T*S EENTRO = 0.06336754
eigenvalues EBANDS = -5191.47971176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66908424 eV
energy without entropy = -845.73245178 energy(sigma->0) = -845.69020675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2283736E-03 (-0.4115690E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6823745 magnetization
Broyden mixing:
rms(total) = 0.28843E-01 rms(broyden)= 0.28842E-01
rms(prec ) = 0.31041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
7.1591 7.1591 6.9086 3.2038 2.4785 2.4785 1.7934 1.7934 1.7215 0.6384
1.3948 1.3948 1.1805 1.1805 1.2451 1.2451 1.0219 1.0219 1.0509 1.0509
0.8300 0.8300 0.0603 0.0391 0.8433 0.8433 0.7770 0.7770 0.6578 0.6578
0.5463 0.5463 0.1549 0.2396 0.3732 0.3732 0.4187 0.4187 0.5993 0.5993
0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.44403001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99036195
PAW double counting = 82264.40481148 -81867.81175388
entropy T*S EENTRO = 0.06143106
eigenvalues EBANDS = -5191.36666535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66931261 eV
energy without entropy = -845.73074367 energy(sigma->0) = -845.68978963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) :-0.2452016E-03 (-0.1042063E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6821798 magnetization
Broyden mixing:
rms(total) = 0.23701E-01 rms(broyden)= 0.23699E-01
rms(prec ) = 0.25663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
7.2480 7.2480 6.9495 3.4379 2.6369 2.6369 2.0079 2.0079 1.2216 1.2216
1.3362 1.3362 1.2685 1.2685 0.4546 1.3716 1.1589 1.1589 1.0230 1.0230
0.8419 0.8419 0.0820 0.7946 0.7946 0.8011 0.8011 0.6662 0.6662 0.0401
0.1545 0.1545 0.5476 0.5476 0.3513 0.3513 0.6029 0.6029 0.4603 0.4603
0.4637 0.5572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.57744984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99335360
PAW double counting = 82277.51927222 -81880.92802069
entropy T*S EENTRO = 0.05872747
eigenvalues EBANDS = -5191.23197270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66955781 eV
energy without entropy = -845.72828528 energy(sigma->0) = -845.68913363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.3746022E-03 (-0.1736906E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6818418 magnetization
Broyden mixing:
rms(total) = 0.21248E-01 rms(broyden)= 0.21246E-01
rms(prec ) = 0.23173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
7.2738 7.2738 6.9992 3.5895 2.7962 2.7962 2.2300 2.2300 1.5604 1.5604
1.3787 1.3787 0.4956 1.1729 1.1729 1.1518 1.1518 1.2150 0.0687 1.0265
1.0265 0.8456 0.8456 0.0395 0.1769 0.1769 0.7026 0.7026 0.7781 0.7781
0.8144 0.8144 0.5370 0.5370 0.3803 0.3803 0.6011 0.6011 0.4506 0.4506
0.5888 0.5888 0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.70607084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99466121
PAW double counting = 82282.36786482 -81885.77809951
entropy T*S EENTRO = 0.05710541
eigenvalues EBANDS = -5191.10192564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66993241 eV
energy without entropy = -845.72703782 energy(sigma->0) = -845.68896755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.5793272E-03 (-0.1024303E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6817966 magnetization
Broyden mixing:
rms(total) = 0.20976E-01 rms(broyden)= 0.20975E-01
rms(prec ) = 0.22951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
7.4414 7.4414 7.2290 3.5597 3.1557 2.6484 2.0017 2.0017 2.2171 2.2171
1.3890 1.3890 0.5540 1.1719 1.1719 1.2741 1.1509 1.1509 0.0642 0.8510
0.8510 0.9774 0.9774 0.0394 0.8784 0.8784 0.7652 0.7652 0.1767 0.1767
0.5533 0.5533 0.6529 0.6529 0.3632 0.3632 0.7463 0.7463 0.4520 0.4520
0.6123 0.6123 0.5640 0.5640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.98036229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99451184
PAW double counting = 82276.17864268 -81879.58820312
entropy T*S EENTRO = 0.05567022
eigenvalues EBANDS = -5190.82730321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67051174 eV
energy without entropy = -845.72618196 energy(sigma->0) = -845.68906848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.9099076E-03 (-0.3512985E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6818233 magnetization
Broyden mixing:
rms(total) = 0.23274E-01 rms(broyden)= 0.23273E-01
rms(prec ) = 0.25432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
6.2008 6.2008 6.2240 3.3839 2.9171 2.9171 1.8105 1.8105 2.1267 2.1267
1.3330 1.3330 1.4985 1.4985 1.3847 1.0884 1.0884 0.6142 0.6142 0.0625
1.0149 1.0149 0.0359 0.1387 0.2198 0.2198 0.7404 0.7404 0.6683 0.6683
0.7724 0.7724 0.3587 0.3587 0.6333 0.3803 0.5324 0.5324 0.5251 0.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.16820588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99343703
PAW double counting = 82273.90342356 -81877.31334921
entropy T*S EENTRO = 0.05436592
eigenvalues EBANDS = -5190.63762520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67142165 eV
energy without entropy = -845.72578757 energy(sigma->0) = -845.68954362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3934166E-04 (-0.7363364E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6819696 magnetization
Broyden mixing:
rms(total) = 0.26319E-01 rms(broyden)= 0.26319E-01
rms(prec ) = 0.28495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
5.9914 5.9914 6.2260 3.4800 3.0120 3.0120 2.1388 1.7788 1.7788 1.9873
1.5607 1.5607 1.3386 1.3386 1.2560 1.0585 1.0585 0.2407 1.0665 1.0665
0.5674 0.5674 0.7357 0.7357 0.7735 0.7735 0.6657 0.6657 0.0317 0.0580
0.1499 0.2322 0.2322 0.6109 0.5621 0.5621 0.4180 0.4180 0.5222 0.3281
0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.04495304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99292341
PAW double counting = 82277.60128421 -81881.01210648
entropy T*S EENTRO = 0.05450846
eigenvalues EBANDS = -5190.75964969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67146099 eV
energy without entropy = -845.72596945 energy(sigma->0) = -845.68963048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.4352134E-04 (-0.1492438E-05)
number of electron 560.0000089 magnetization
augmentation part 41.6819623 magnetization
Broyden mixing:
rms(total) = 0.25808E-01 rms(broyden)= 0.25808E-01
rms(prec ) = 0.27980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
6.0614 6.0614 6.3245 3.4857 2.8905 2.8905 2.2977 1.9611 1.9611 1.7902
1.3380 1.3380 1.5293 1.5293 0.8444 0.8444 1.2608 1.0519 1.0519 1.1124
1.1124 0.4666 0.4666 0.7398 0.7398 0.7910 0.7910 0.6885 0.6885 0.0013
0.0327 0.0811 0.1675 0.6211 0.6211 0.5440 0.5440 0.3260 0.3260 0.5140
0.4188 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.07421012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99283122
PAW double counting = 82275.72434194 -81879.13546516
entropy T*S EENTRO = 0.05450227
eigenvalues EBANDS = -5190.72994976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67141747 eV
energy without entropy = -845.72591973 energy(sigma->0) = -845.68958489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8064343E-04 (-0.1122922E-06)
number of electron 560.0000089 magnetization
augmentation part 41.6819723 magnetization
Broyden mixing:
rms(total) = 0.25930E-01 rms(broyden)= 0.25930E-01
rms(prec ) = 0.28110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
6.3849 6.3849 6.3505 3.4111 3.4111 3.4474 2.2735 1.9291 1.9291 1.8101
1.3849 1.3849 1.4516 1.4516 1.1239 1.1239 1.2948 1.2948 1.0221 1.0221
0.0431 0.5321 0.5321 0.8878 0.7427 0.7427 0.7155 0.7155 0.7899 0.7899
0.0342 0.1458 0.1848 0.1848 0.6658 0.6658 0.5581 0.5581 0.3767 0.3767
0.5316 0.4682 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.10948924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99230252
PAW double counting = 82273.96073255 -81877.37196430
entropy T*S EENTRO = 0.05442676
eigenvalues EBANDS = -5190.69403853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67149811 eV
energy without entropy = -845.72592487 energy(sigma->0) = -845.68964036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7147924E-03 (-0.4826100E-05)
number of electron 560.0000089 magnetization
augmentation part 41.6819985 magnetization
Broyden mixing:
rms(total) = 0.27321E-01 rms(broyden)= 0.27321E-01
rms(prec ) = 0.29600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
6.3740 6.3740 6.4515 3.4532 3.4532 3.4096 1.9035 1.9035 2.2340 2.1189
1.3787 1.3787 1.1309 1.1309 1.3761 1.3761 1.4688 0.1480 1.0173 1.0173
0.8994 0.8994 1.0240 1.0240 0.0319 0.0798 0.1656 0.4492 0.4492 0.6495
0.6495 0.6499 0.6499 0.7750 0.7750 0.2902 0.4191 0.4191 0.5730 0.5730
0.6078 0.6078 0.5079 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.31805690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98918554
PAW double counting = 82265.81334589 -81869.22564932
entropy T*S EENTRO = 0.05376523
eigenvalues EBANDS = -5190.48133548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67221290 eV
energy without entropy = -845.72597813 energy(sigma->0) = -845.69013465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4029476E-03 (-0.3143198E-04)
number of electron 560.0000088 magnetization
augmentation part 41.6828106 magnetization
Broyden mixing:
rms(total) = 0.29847E-01 rms(broyden)= 0.29846E-01
rms(prec ) = 0.32269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
4.7324 4.7324 3.9052 2.6626 2.6626 2.1126 2.1126 1.7195 1.7195 1.9488
1.1305 1.1305 1.3597 1.3597 1.4699 1.4699 0.9302 0.9302 0.0968 0.9437
0.9437 0.4698 0.4698 0.0296 0.0566 0.8721 0.8337 0.6665 0.6665 0.6573
0.6573 0.5296 0.5296 0.1938 0.2645 0.3230 0.6661 0.4525 0.5684 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.36938247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98747277
PAW double counting = 82263.30044687 -81866.71277482
entropy T*S EENTRO = 0.05356025
eigenvalues EBANDS = -5190.42847059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67261585 eV
energy without entropy = -845.72617610 energy(sigma->0) = -845.69046927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.1559437E-03 (-0.4862953E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6826742 magnetization
Broyden mixing:
rms(total) = 0.30059E-01 rms(broyden)= 0.30059E-01
rms(prec ) = 0.32464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
5.1260 5.1260 3.9169 2.6264 2.6264 2.1010 2.1010 2.0747 1.6765 1.6765
1.3976 1.3976 1.0719 1.0719 1.4630 1.4630 0.9472 0.9472 0.0937 0.0937
0.9432 0.9432 0.0435 0.0435 0.4514 0.4514 0.1742 0.8617 0.8225 0.6698
0.6698 0.6650 0.6650 0.5404 0.5404 0.2717 0.3507 0.4266 0.6653 0.5680
0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.40968300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98896487
PAW double counting = 82268.09967885 -81871.51199113
entropy T*S EENTRO = 0.05366221
eigenvalues EBANDS = -5190.38962385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67245991 eV
energy without entropy = -845.72612212 energy(sigma->0) = -845.69034731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1462451E-03 (-0.9187014E-06)
number of electron 560.0000088 magnetization
augmentation part 41.6826081 magnetization
Broyden mixing:
rms(total) = 0.29596E-01 rms(broyden)= 0.29596E-01
rms(prec ) = 0.31971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
5.3057 5.3057 3.4937 3.2503 2.6856 2.0672 2.0672 2.0399 1.6754 1.6754
1.0955 1.0955 1.3851 1.3851 1.4936 1.4936 0.2204 0.9692 0.9692 0.1328
0.0187 0.0381 0.5593 0.5593 0.9058 0.9058 0.1901 0.1901 0.5294 0.5294
0.6576 0.6576 0.8645 0.6719 0.6719 0.8099 0.2840 0.6521 0.5701 0.5585
0.4228 0.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.38376582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98912801
PAW double counting = 82268.24547704 -81871.65778436
entropy T*S EENTRO = 0.05374549
eigenvalues EBANDS = -5190.41564616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67231366 eV
energy without entropy = -845.72605915 energy(sigma->0) = -845.69022883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) : 0.1937617E-03 (-0.2968417E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6823846 magnetization
Broyden mixing:
rms(total) = 0.28579E-01 rms(broyden)= 0.28579E-01
rms(prec ) = 0.30899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
5.6984 5.6984 3.4614 3.4614 2.5907 2.0348 2.0348 2.0032 1.7018 1.7018
1.1083 1.1083 1.3886 1.3886 1.4749 1.4749 1.0118 1.0118 0.4089 0.4089
0.9800 0.9800 0.6848 0.6848 0.0220 0.0382 0.1272 0.6544 0.6544 0.8318
0.6731 0.6731 0.8017 0.5103 0.5103 0.2397 0.2397 0.3584 0.3584 0.4084
0.6532 0.5632 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.33470797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98971094
PAW double counting = 82268.66042738 -81872.07228178
entropy T*S EENTRO = 0.05385380
eigenvalues EBANDS = -5190.46565441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67211990 eV
energy without entropy = -845.72597370 energy(sigma->0) = -845.69007117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) : 0.4732100E-03 (-0.1529149E-05)
number of electron 560.0000088 magnetization
augmentation part 41.6824638 magnetization
Broyden mixing:
rms(total) = 0.27601E-01 rms(broyden)= 0.27601E-01
rms(prec ) = 0.29864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
4.2076 4.2076 3.4504 3.2432 2.8019 1.3698 1.3698 2.0631 2.0631 1.7230
1.7230 2.0074 1.3793 1.3793 1.4669 1.4669 0.8417 0.8417 1.0200 1.0200
0.7314 0.7314 0.9249 0.9249 0.0371 0.0319 0.0319 0.8433 0.8433 0.6543
0.6543 0.7055 0.7055 0.5132 0.5132 0.2122 0.2122 0.3740 0.3740 0.3206
0.4168 0.6166 0.5626 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.22448366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99006221
PAW double counting = 82269.25687919 -81872.66797250
entropy T*S EENTRO = 0.05427073
eigenvalues EBANDS = -5190.57693480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67164669 eV
energy without entropy = -845.72591742 energy(sigma->0) = -845.68973694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.8751086E-03 (-0.2862758E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6822755 magnetization
Broyden mixing:
rms(total) = 0.24820E-01 rms(broyden)= 0.24820E-01
rms(prec ) = 0.26915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
3.6012 3.6012 3.3483 1.0667 2.4778 1.9408 1.9408 2.1204 1.6625 1.6625
1.0641 1.0641 1.7320 1.6230 1.6230 1.0568 1.0568 0.7212 0.7212 0.8857
0.8857 0.9138 0.8669 0.8669 0.0069 0.0345 0.0629 0.6082 0.6082 0.1699
0.2811 0.2811 0.3562 0.3562 0.5400 0.5400 0.4181 0.6123 0.6123 0.5608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78169.08906572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99119690
PAW double counting = 82270.37129610 -81873.78137829
entropy T*S EENTRO = 0.05521233
eigenvalues EBANDS = -5190.71456504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67077158 eV
energy without entropy = -845.72598391 energy(sigma->0) = -845.68917569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) : 0.5802354E-03 (-0.5294299E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6819254 magnetization
Broyden mixing:
rms(total) = 0.21435E-01 rms(broyden)= 0.21434E-01
rms(prec ) = 0.23395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
4.0903 4.0903 3.3340 2.4781 1.4057 1.4057 1.8808 1.8808 2.1393 1.6366
1.6366 1.7440 1.6127 1.6127 1.0850 1.0850 0.5182 0.5182 0.9087 0.9087
0.7405 0.7405 0.8899 0.8899 0.0024 0.0330 0.8542 0.0875 0.1470 0.6066
0.6066 0.3026 0.3026 0.5425 0.5425 0.3510 0.3510 0.4355 0.6024 0.6024
0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.95595683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99199678
PAW double counting = 82271.08732743 -81874.49751097
entropy T*S EENTRO = 0.05610845
eigenvalues EBANDS = -5190.84868833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67019135 eV
energy without entropy = -845.72629979 energy(sigma->0) = -845.68889416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2168768E-03 (-0.2505101E-04)
number of electron 560.0000089 magnetization
augmentation part 41.6819933 magnetization
Broyden mixing:
rms(total) = 0.19845E-01 rms(broyden)= 0.19845E-01
rms(prec ) = 0.21809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
4.1518 4.1518 3.3042 1.6253 1.6253 2.4774 1.8992 1.8992 2.1192 1.6335
1.6335 1.7333 1.5396 1.5396 1.0863 1.0863 0.4990 0.4990 0.7298 0.7298
0.8735 0.8735 0.9697 0.8879 0.8879 0.0555 0.0573 0.0573 0.0392 0.6124
0.6124 0.1747 0.3065 0.3065 0.5277 0.5277 0.6046 0.6046 0.3481 0.3927
0.4216 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.90136230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99207876
PAW double counting = 82271.00941424 -81874.41961025
entropy T*S EENTRO = 0.05659645
eigenvalues EBANDS = -5190.90362351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66997447 eV
energy without entropy = -845.72657092 energy(sigma->0) = -845.68883995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.6725684E-05 (-0.4900082E-05)
number of electron 560.0000089 magnetization
augmentation part 41.6819933 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46158.77936114
-Hartree energ DENC = -78168.90365054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99208781
PAW double counting = 82270.95075168 -81874.36099089
entropy T*S EENTRO = 0.05658874
eigenvalues EBANDS = -5190.90130013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66998120 eV
energy without entropy = -845.72656993 energy(sigma->0) = -845.68884411
--------------------------------------------------------------------------------------------------------
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 -90.1343 2 -90.2104 3 -89.8991 4 -90.0197 5 -89.8034
6 -90.2108 7 -90.0344 8 -90.0180 9 -90.1539 10 -89.7106
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16 -90.1900 17 -90.9061 18 -90.0323 19 -90.1445 20 -90.1818
21 -90.1713 22 -90.0747 23 -90.0866 24 -90.2730 25 -90.0183
26 -90.3474 27 -90.1814 28 -90.9666 29 -90.4904 30 -90.2681
31 -90.4621 32 -75.5659 33 -76.1084 34 -76.1072 35 -75.7566
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51 -75.7509 52 -76.5451 53 -76.0108 54 -76.1179 55 -75.9244
56 -76.0975 57 -76.0610 58 -76.0924 59 -76.0897 60 -75.9922
61 -75.9602 62 -76.2431 63 -75.5932 64 -76.2970 65 -76.0959
66 -76.6356 67 -76.6074 68 -76.2159 69 -76.0708 70 -76.2770
71 -76.1177 72 -76.0660 73 -76.0934 74 -76.2579 75 -76.1402
76 -76.4505 77 -76.1658 78 -76.0303 79 -75.6134 80 -75.8971
81 -76.0585 82 -76.2426 83 -76.6053 84 -76.0427 85 -76.1141
86 -76.6595 87 -76.1017 88 -76.2754 89 -76.0821 90 -76.2138
91 -76.0517 92 -75.5435 93 -76.0705 94 -75.7543 95 -75.9399
96 -76.1344 97 -76.0232 98 -76.0579 99 -75.5877 100 -75.6205
101 -76.5949 102 -39.0338 103 -40.7761 104 -39.0701 105 -40.7531
106 -39.0442 107 -40.8138 108 -39.0750 109 -40.8152 110 -40.1350
111 -40.0811 112 -40.3286 113 -39.9456 114 -39.7181 115 -39.9976
116 -40.1099 117 -39.3554
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.778 -0.002 -0.001 -0.001 -0.004 -0.003 -0.002
26.778 37.372 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57665.05295 57490.03785-68996.49996 -24.18326 360.03297 -100.70134
Hartree 67717.86871 67283.16468-56834.47300 26.51353 388.29400 -52.96881
E(xc) -2610.87697 -2609.42141 -2610.52219 0.74896 -0.16078 -0.38852
Local ************************117929.40045 18.30276 -763.68827 122.02428
n-local -802.33273 -795.31259 -782.26894 -10.43136 -3.63912 1.05852
augment 336.27248 331.55973 329.82773 -0.09265 1.33969 1.92534
Kinetic 10544.37968 10469.70339 10436.53985 -2.58274 20.39326 28.58849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0953026 -24.4093904 -44.3988601 8.2752515 2.5717371 -0.4620397
in kB -11.5925071 -17.5806593 -31.9779077 5.9601807 1.8522721 -0.3327802
external PRESSURE = -20.3836913 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.326E+02 0.413E+02 -.285E+02 0.383E+02 -.446E+02 0.241E+02 -.563E+01 0.329E+01 0.438E+01 -.185E-01 0.118E-01 0.209E-01
0.466E+02 0.548E+02 -.960E+02 -.525E+02 -.595E+02 0.926E+02 0.586E+01 0.465E+01 0.332E+01 0.140E-01 0.108E-01 0.466E-02
0.470E+02 -.767E+02 -.144E+03 -.519E+02 0.832E+02 0.144E+03 0.497E+01 -.654E+01 0.636E+00 0.330E-03 -.103E-01 -.675E-02
-.238E+02 0.754E+02 -.161E+03 0.262E+02 -.831E+02 0.162E+03 -.240E+01 0.776E+01 -.387E+00 0.337E-02 0.789E-02 -.136E-01
0.363E+02 -.345E+01 -.194E+03 -.409E+02 0.810E+00 0.200E+03 0.486E+01 0.260E+01 -.603E+01 0.152E-01 0.227E-02 -.207E-01
-.939E+02 -.182E+02 -.147E+03 0.103E+03 0.203E+02 0.147E+03 -.829E+01 -.203E+01 0.277E+00 -.453E-01 -.965E-02 -.164E-01
-.272E+02 -.434E+02 -.177E+03 0.303E+02 0.454E+02 0.181E+03 -.403E+01 -.204E+01 -.570E+01 -.271E-03 -.149E-01 -.425E-01
0.459E+02 -.739E+02 -.114E+03 -.478E+02 0.766E+02 0.111E+03 0.196E+01 -.271E+01 0.431E+01 0.137E-01 -.214E-01 -.610E-02
-----------------------------------------------------------------------------------------------
-.118E+03 -.858E+02 0.755E+02 0.256E-12 0.469E-12 0.288E-11 0.118E+03 0.857E+02 -.822E+02 -.311E-02 0.147E+00 0.673E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.003983 0.127390 0.216696
3.61639 1.20186 7.19583 -0.067382 -0.048549 0.070718
2.95367 0.86121 14.26664 -0.151066 -0.045940 -0.113382
0.95336 3.86737 3.50655 -0.014643 -0.029801 0.094246
0.88511 3.71588 10.83686 -0.088216 0.458980 -0.458427
3.39957 3.60760 5.35624 -0.006781 0.010317 0.053870
3.34418 3.37752 12.56760 0.016315 0.221232 0.078921
1.23036 6.14443 8.94875 -0.113562 -0.213609 0.365356
3.67381 6.07690 7.18436 -0.025992 0.000016 0.191044
3.23387 5.75182 14.46522 0.057534 -0.029015 0.044095
1.08088 8.72505 3.43409 -0.006734 -0.002911 0.080666
0.83505 8.52989 10.86021 0.355624 -0.208841 0.075805
3.47900 8.48857 5.35309 -0.009548 -0.038501 0.062851
3.35032 8.17854 12.63324 0.079283 -0.223408 0.128163
6.06295 1.68164 9.06016 0.029697 -0.019131 -0.077210
8.44711 0.95776 7.22042 0.088213 -0.010955 0.036472
7.91081 1.19894 14.45930 0.046850 0.054850 -0.002119
5.78885 3.58967 3.47989 0.040986 -0.031692 0.105570
5.82152 4.13223 10.79981 -0.302270 0.815893 -0.089373
8.22723 3.38064 5.37634 0.026404 0.040366 0.053497
8.14413 3.44321 12.55929 0.113737 0.045311 -0.010587
6.13485 6.60862 9.02305 -0.065392 -0.070795 0.248828
8.50944 5.88563 7.14719 0.079015 0.039121 0.166918
7.94714 6.40112 15.26567 -0.193234 -0.043169 0.074903
5.86005 8.46696 3.45793 0.042060 0.003735 0.125223
5.72428 9.00627 10.85230 0.358667 -0.684905 0.695479
8.32562 8.27961 5.30484 0.005333 0.000555 0.031055
8.17338 8.34131 12.76879 0.048782 0.014869 0.013841
9.39700 3.77176 15.24837 0.079173 0.105044 -0.099286
5.25922 2.15620 15.23306 -0.024165 0.218691 0.071774
5.52919 5.02277 16.55630 -0.146190 -0.043262 -0.546763
0.67119 0.16173 2.42132 0.001675 -0.004215 -0.006993
0.76780 0.29346 10.27278 -0.104645 0.010663 -0.093453
2.91128 2.35946 6.28834 0.004079 0.039938 -0.037113
2.94396 1.82538 12.94569 -0.074629 -0.193352 -0.159273
1.47831 2.63152 2.52086 0.012556 0.031462 -0.031842
1.49556 2.70844 9.72226 -0.025823 -0.223834 -0.174667
4.04844 4.78404 6.27610 0.018592 -0.108423 -0.081517
3.48515 4.24693 13.93852 -0.085441 0.108669 -0.042784
4.50654 3.02370 4.31286 0.058127 -0.013470 -0.053608
4.34341 3.66693 11.26079 -0.401406 -0.673533 1.095623
2.14386 4.25717 4.55451 -0.073039 0.021433 -0.050858
1.91075 3.96431 12.03253 -0.040460 -0.030093 -0.042799
2.57870 0.69806 8.34730 0.057019 -0.008189 -0.089766
1.47345 0.69814 14.92079 -0.155001 0.023369 0.112378
0.11021 1.42344 7.87481 -0.074965 0.010743 -0.100008
8.72993 2.25458 15.42642 0.004412 -0.072424 0.051603
0.46855 5.08377 2.57039 0.009934 0.006299 -0.004795
0.66453 5.14960 10.10374 -0.269204 0.202428 -0.517758
2.97805 7.24526 6.28421 -0.014831 0.084746 -0.082198
3.71546 6.71462 13.22410 0.008247 0.009497 -0.040934
1.58928 7.44464 2.49881 0.010300 -0.011645 -0.027676
1.37728 7.59736 9.65529 -0.034905 0.101270 -0.048889
4.08337 9.68223 6.28579 0.017492 -0.063861 -0.051544
3.64955 9.20473 13.85653 0.095240 -0.101089 -0.068233
4.61780 7.90053 4.34818 0.044235 0.011643 -0.039492
4.25961 8.49336 11.33067 0.273621 0.076961 -0.234158
2.24916 9.12422 4.50229 -0.055515 0.023573 -0.043993
1.80299 8.41062 12.17074 -0.064265 -0.009431 -0.041942
2.67365 5.63953 8.39714 0.092342 0.027373 -0.144554
0.25361 6.27231 7.66067 -0.048317 0.058773 -0.150659
8.98333 5.23931 15.90985 0.084690 0.094411 0.129541
5.41072 9.63904 2.44869 0.014583 -0.004312 -0.021000
5.58200 0.79556 10.34351 0.087506 -0.035374 0.189251
7.93904 1.91280 6.00913 -0.030713 0.057078 -0.031401
7.63832 1.95549 13.02878 -0.027711 0.038801 -0.016481
6.31234 2.32119 2.53686 -0.015270 0.014540 -0.028607
6.39338 3.17739 9.61049 0.085573 -0.095870 0.111337
8.53974 4.34863 6.64330 -0.019967 -0.120114 -0.112176
8.97142 4.18256 13.72606 -0.002054 -0.055191 -0.017309
9.47558 3.22251 4.35528 0.084420 -0.015982 -0.065155
9.19630 3.19497 11.41241 1.080627 -0.327379 -1.767017
6.95325 3.96298 4.55802 -0.076361 0.014488 -0.054153
6.85780 4.25196 12.05058 -0.020696 0.023680 -0.031961
7.36775 0.96360 8.43014 -0.062169 0.014841 0.007726
6.49393 1.02252 15.27759 -0.082816 -0.049133 0.045301
4.92637 1.82554 7.91693 0.036792 0.004119 0.012429
3.82796 1.44368 15.51688 0.056397 0.026977 0.106069
5.37401 4.77851 2.47698 0.000005 0.018327 -0.044450
5.70209 5.65574 10.26315 -0.184624 0.094814 -0.404878
8.02405 6.79255 5.89061 -0.035925 0.072854 -0.068093
8.13028 6.99831 13.72313 0.110095 0.069772 0.013875
6.35244 7.18407 2.51896 0.011434 0.008057 -0.032804
6.29235 8.10836 9.62738 -0.002410 0.096350 -0.119311
8.64195 9.21814 6.59683 0.003218 -0.060531 -0.059057
8.61786 9.54172 13.91813 -0.064522 -0.044012 0.037682
9.57290 8.14634 4.28435 0.095210 -0.014194 -0.052251
9.10077 8.08767 11.38626 -0.761654 0.381852 1.772437
7.05564 8.87635 4.48975 -0.092545 0.041200 -0.073240
6.73462 8.83750 12.16380 -0.082005 0.031332 -0.061459
7.53745 6.07474 8.42896 0.004385 -0.015880 -0.081212
6.49274 5.69676 15.34276 -0.130066 -0.254833 0.342178
5.04257 6.65376 7.83014 -0.029252 0.016815 -0.119020
4.12581 5.77866 15.85312 -0.166950 0.287328 -0.116265
5.35172 3.40711 16.23900 0.202038 0.056896 0.135793
5.27145 2.63506 13.65129 0.018726 -0.098755 -0.027602
8.08952 7.59968 16.38368 0.093133 0.084595 -0.007682
1.17870 3.56881 15.76697 -0.031773 0.007956 0.012589
1.72436 6.30633 14.75934 0.003777 0.058115 0.124978
6.49656 4.93346 17.92154 0.209481 0.115114 0.132829
4.31877 5.80021 18.08208 0.229421 0.003424 0.267268
0.97890 1.10553 2.51757 -0.002253 -0.029151 -0.004944
1.91994 2.91559 1.70414 0.002919 -0.018918 0.016356
0.90863 5.97807 2.57133 -0.000025 -0.010093 0.002395
2.02044 7.69333 1.66475 -0.004974 -0.014084 0.033188
5.74587 0.83143 2.53578 0.000742 -0.022287 -0.019085
6.68857 2.58671 1.68167 0.001053 -0.013150 0.017925
5.74850 5.70069 2.54215 0.009500 0.001892 0.001801
6.74205 7.43679 1.66582 0.007372 -0.019963 0.027944
5.98570 2.21114 13.12697 0.011521 -0.034539 -0.043838
0.78818 0.14384 14.50197 -0.043276 -0.033253 -0.034890
7.49155 8.36049 16.28019 0.078465 -0.029337 -0.002740
1.44634 2.62680 15.80002 0.013357 0.004366 -0.017307
1.16286 5.97675 15.48682 0.262137 -0.045543 -0.015368
7.42940 5.16574 17.86041 0.500439 0.040160 -0.247515
4.87600 6.13100 18.85832 -0.866372 -0.026457 -1.603926
3.99541 6.33958 17.22928 -0.004539 -0.038981 1.374366
-----------------------------------------------------------------------------------
total drift: 0.090365 0.076824 -0.015293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6699811964 eV
energy without entropy= -845.7265699325 energy(sigma->0) = -845.68884411
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.633 0.997 0.514 2.144
4 0.627 0.982 0.503 2.112
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.970 0.495 2.087
11 0.626 0.983 0.505 2.114
12 0.620 0.981 0.515 2.116
13 0.619 0.974 0.508 2.101
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 0.620 0.951 0.476 2.048
18 0.629 0.982 0.501 2.111
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.133
23 0.620 0.988 0.524 2.133
24 0.620 0.944 0.467 2.031
25 0.629 0.982 0.500 2.111
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.518 2.116
28 0.600 0.893 0.434 1.927
29 0.624 0.960 0.478 2.062
30 0.625 0.973 0.494 2.092
31 0.592 0.871 0.426 1.888
32 1.239 2.976 0.009 4.224
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.007 0.006 4.248
40 1.235 2.991 0.006 4.232
41 1.233 2.978 0.005 4.217
42 1.234 2.992 0.005 4.232
43 1.237 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.238 2.974 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.964 0.006 4.206
48 1.239 2.975 0.009 4.223
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.229
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.232
55 1.241 2.990 0.007 4.237
56 1.235 2.992 0.006 4.233
57 1.232 3.001 0.005 4.238
58 1.234 2.993 0.005 4.232
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.240 2.974 0.009 4.222
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.974 0.010 4.222
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.241
70 1.242 2.995 0.007 4.244
71 1.230 3.007 0.005 4.242
72 1.233 3.021 0.006 4.259
73 1.233 2.997 0.005 4.235
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.953 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.975 0.008 4.227
79 1.239 2.975 0.009 4.223
80 1.234 3.001 0.006 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.968 0.005 4.202
83 1.238 2.973 0.010 4.221
84 1.233 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.185
87 1.229 3.011 0.004 4.244
88 1.238 2.957 0.006 4.200
89 1.233 2.996 0.005 4.234
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.970 0.006 4.216
93 1.231 3.007 0.005 4.243
94 1.235 2.972 0.005 4.212
95 1.229 2.994 0.005 4.227
96 1.246 2.980 0.011 4.236
97 1.244 2.951 0.011 4.206
98 1.246 2.956 0.011 4.212
99 1.240 2.963 0.010 4.213
100 1.247 2.949 0.011 4.207
101 1.246 2.920 0.011 4.177
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.141 0.005 0.000 0.146
117 0.123 0.005 0.000 0.128
--------------------------------------------------
tot 108.06 239.24 16.08 363.37
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1175.291
User time (sec): 896.545
System time (sec): 278.746
Elapsed time (sec): 1177.130
Maximum memory used (kb): 956164.
Average memory used (kb): N/A
Minor page faults: 429405
Major page faults: 0
Voluntary context switches: 44344