./iterations/neb0_image05_iter67_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 20:56:58
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 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 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 0.333 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 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 0.838 0.539- 51 1.61 57 1.62 55 1.62 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.58 74 1.61 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 0.658 0.652- 92 1.61 97 1.64 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.224 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.517 0.706- 95 1.66 92 1.67 100 1.68 94 1.73 101 2.07
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 0.300 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.354 0.436 0.595- 10 1.62 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 0.195 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.563- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 14 1.62 3 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 0.862 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.923 0.539 0.680- 29 1.66 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.557- 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 0.430 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 0.437 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 28 1.65 24 1.66
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 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.583 0.656- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.674- 10 1.63 31 1.73
95 0.551 0.350 0.695- 30 1.61 31 1.66
96 0.539 0.270 0.583- 110 0.98 30 1.66
97 0.833 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.178 0.651 0.631- 114 0.97 10 1.65
100 0.675 0.519 0.762- 115 0.97 31 1.68
101 0.439 0.582 0.771- 116 0.97 117 1.01 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.613 0.227 0.560- 96 0.98
111 0.079 0.015 0.619- 45 0.97
112 0.772 0.860 0.695- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.127 0.610 0.662- 99 0.97
115 0.773 0.529 0.756- 100 0.97
116 0.501 0.628 0.798- 101 0.97
117 0.386 0.650 0.747- 101 1.01
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
0.301219180 0.087514810 0.608357250
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342715530 0.345757690 0.536323740
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332987380 0.591540360 0.616744430
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344243980 0.838410080 0.539099240
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810538560 0.124725790 0.617792600
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836134730 0.354193130 0.536156720
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815658900 0.657924660 0.652452800
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838429720 0.855876050 0.545429300
0.964441510 0.388395370 0.651015530
0.538041740 0.224368990 0.650906450
0.567794510 0.517337520 0.706360470
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300347570 0.184617580 0.551226820
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.353857640 0.435864660 0.594693700
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195452660 0.406262810 0.513634600
0.264636230 0.071637870 0.356300840
0.149542510 0.070983840 0.636974380
0.011309780 0.146078830 0.336132900
0.896695100 0.232012480 0.658786200
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381792510 0.687779940 0.562914990
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374550180 0.943505600 0.591333590
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184727150 0.861738320 0.519539880
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922776360 0.538906000 0.679743060
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782988060 0.202208560 0.556587040
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921212530 0.429608120 0.585951270
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703745960 0.437386830 0.514388200
0.756106810 0.098888730 0.359836870
0.664801630 0.107478070 0.652713580
0.505562790 0.187344010 0.337930610
0.390821680 0.150219300 0.661663410
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834847210 0.719344530 0.586707800
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880992390 0.979614820 0.594938040
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690772310 0.906969460 0.519313040
0.773522520 0.623413830 0.359786520
0.668900560 0.582756790 0.655790450
0.517488120 0.682834440 0.334225970
0.429511370 0.596824820 0.673511090
0.551473710 0.350215040 0.694991600
0.539290220 0.269681640 0.582684280
0.833459690 0.782063800 0.699361490
0.121065950 0.367651760 0.673208780
0.178163100 0.650589730 0.630830030
0.674984760 0.518740000 0.762445200
0.439201470 0.582183790 0.771072960
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
0.613130700 0.226503580 0.560407880
0.079171270 0.014622510 0.618936700
0.772060500 0.859905290 0.695081910
0.148492600 0.270864700 0.673995400
0.127415870 0.610412900 0.662483890
0.773326000 0.528762130 0.756388410
0.500868940 0.628073080 0.797541000
0.386114310 0.649768230 0.747193000
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
0.30121918 0.08751481 0.60835725
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34271553 0.34575769 0.53632374
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33298738 0.59154036 0.61674443
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34424398 0.83841008 0.53909924
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81053856 0.12472579 0.61779260
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83613473 0.35419313 0.53615672
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81565890 0.65792466 0.65245280
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83842972 0.85587605 0.54542930
0.96444151 0.38839537 0.65101553
0.53804174 0.22436899 0.65090645
0.56779451 0.51733752 0.70636047
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30034757 0.18461758 0.55122682
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35385764 0.43586466 0.59469370
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19545266 0.40626281 0.51363460
0.26463623 0.07163787 0.35630084
0.14954251 0.07098384 0.63697438
0.01130978 0.14607883 0.33613290
0.89669510 0.23201248 0.65878620
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38179251 0.68777994 0.56291499
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37455018 0.94350560 0.59133359
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18472715 0.86173832 0.51953988
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92277636 0.53890600 0.67974306
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78298806 0.20220856 0.55658704
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92121253 0.42960812 0.58595127
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70374596 0.43738683 0.51438820
0.75610681 0.09888873 0.35983687
0.66480163 0.10747807 0.65271358
0.50556279 0.18734401 0.33793061
0.39082168 0.15021930 0.66166341
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83484721 0.71934453 0.58670780
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88099239 0.97961482 0.59493804
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69077231 0.90696946 0.51931304
0.77352252 0.62341383 0.35978652
0.66890056 0.58275679 0.65579045
0.51748812 0.68283444 0.33422597
0.42951137 0.59682482 0.67351109
0.55147371 0.35021504 0.69499160
0.53929022 0.26968164 0.58268428
0.83345969 0.78206380 0.69936149
0.12106595 0.36765176 0.67320878
0.17816310 0.65058973 0.63083003
0.67498476 0.51874000 0.76244520
0.43920147 0.58218379 0.77107296
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
0.61313070 0.22650358 0.56040788
0.07917127 0.01462251 0.61893670
0.77206050 0.85990529 0.69508191
0.14849260 0.27086470 0.67399540
0.12741587 0.61041290 0.66248389
0.77332600 0.52876213 0.75638841
0.50086894 0.62807308 0.79754100
0.38611431 0.64976823 0.74719300
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93517608 0.85277231 14.25239898
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33952979 3.36917357 12.56482096
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.24473559 5.76415856 14.44889115
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35442350 8.16973611 12.62984448
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89814710 1.21536801 14.47344734
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14756437 3.45137120 12.56090807
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94804133 6.41102842 15.28545541
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16992749 8.33993011 12.77814310
9.39782669 3.78464877 15.25178351
5.24285089 2.18632324 15.24922802
5.53277140 5.04110234 16.54838706
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92668283 1.79897278 12.91396555
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.44810208 4.24720472 13.93229370
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90455326 3.95875482 12.03326705
2.57870011 0.69806233 8.34730206
1.45719007 0.69168925 14.92283194
0.11020612 1.42343886 7.87481402
8.73768400 2.26080385 15.43383228
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72030839 6.70194782 13.18779225
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64973681 9.19382049 13.85357412
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80004046 8.39705395 12.17161406
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99182814 5.25127251 15.92480289
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62968621 1.97038492 13.03954307
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97658968 4.18623900 13.72747885
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85752583 4.26203724 12.05092215
7.36774671 0.96360343 8.43014304
6.47803982 1.04730071 15.29156488
4.92636561 1.82553998 7.91693019
3.80829151 1.46378493 15.50123864
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13501837 7.00952329 13.74520259
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58467177 9.54568028 13.93801802
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73110644 8.83780065 12.16629972
7.53745096 6.07474385 8.42896346
6.51798110 5.67856864 15.36364881
5.04256984 6.65375729 7.83013907
4.18529623 5.81565203 15.77880229
5.37373630 3.41260742 16.28204081
5.25501648 2.62786420 13.65094085
8.12149793 7.62067993 16.38441719
1.17970536 3.58251640 15.77171987
1.73607826 6.33955452 14.77888408
6.57726750 5.05476856 17.86232216
4.27971967 5.67298515 18.06445056
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
5.97454174 2.20712336 13.12905648
0.77147019 0.14248642 14.50025095
7.52320457 8.37919232 16.28415656
1.44695941 2.63939231 15.79014855
1.24158101 5.94805863 15.52046058
7.53553601 5.15242740 17.72042563
4.88062723 6.12014507 18.68453533
3.76242139 6.33154956 17.50499850
--------------------------------------------------------------------------------------------------------
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 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227308E+04 (-0.2387636E+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 = 46172.55638470
-Hartree energ DENC = -76280.05372649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24411222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00964445
eigenvalues EBANDS = -1938.50812952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.30820177 eV
energy without entropy = 4227.29855732 energy(sigma->0) = 4227.30498695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4655611E+04 (-0.4559429E+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 = 46172.55638470
-Hartree energ DENC = -76280.05372649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24411222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01672728
eigenvalues EBANDS = -6594.12582898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.30241487 eV
energy without entropy = -428.31914215 energy(sigma->0) = -428.30799063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5142190E+03 (-0.5119596E+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 = 46172.55638470
-Hartree energ DENC = -76280.05372649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24411222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07555481
eigenvalues EBANDS = -7108.40368077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.52143913 eV
energy without entropy = -942.59699394 energy(sigma->0) = -942.54662407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1233277E+02 (-0.1228654E+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 = 46172.55638470
-Hartree energ DENC = -76280.05372649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24411222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08098782
eigenvalues EBANDS = -7120.74188290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.85420824 eV
energy without entropy = -954.93519606 energy(sigma->0) = -954.88120418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3993368E+00 (-0.3988163E+00)
number of electron 560.0000129 magnetization
augmentation part 51.8955847 magnetization
Broyden mixing:
rms(total) = 0.81151E+01 rms(broyden)= 0.81095E+01
rms(prec ) = 0.84275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -76280.05372649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24411222
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07975862
eigenvalues EBANDS = -7121.13999051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25354506 eV
energy without entropy = -955.33330368 energy(sigma->0) = -955.28013127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081414E+03 (-0.4699619E+02)
number of electron 560.0000112 magnetization
augmentation part 42.2645473 magnetization
Broyden mixing:
rms(total) = 0.37461E+01 rms(broyden)= 0.37438E+01
rms(prec ) = 0.37799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -77603.09794323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00553691
PAW double counting = 45844.39050188 -45447.73451139
entropy T*S EENTRO = 0.12685748
eigenvalues EBANDS = -5750.07616926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11217191 eV
energy without entropy = -847.23902940 energy(sigma->0) = -847.15445774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4626698E+00 (-0.1489293E+01)
number of electron 560.0000108 magnetization
augmentation part 41.5676500 magnetization
Broyden mixing:
rms(total) = 0.14668E+01 rms(broyden)= 0.14665E+01
rms(prec ) = 0.14978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -77824.33012764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17291372
PAW double counting = 65362.34692487 -64965.37824159
entropy T*S EENTRO = 0.09510417
eigenvalues EBANDS = -5539.82963136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64950214 eV
energy without entropy = -846.74460631 energy(sigma->0) = -846.68120353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.4075680E+00 (-0.1615084E+00)
number of electron 560.0000109 magnetization
augmentation part 41.7824483 magnetization
Broyden mixing:
rms(total) = 0.62209E+00 rms(broyden)= 0.62204E+00
rms(prec ) = 0.64096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
1.0531 1.0531 2.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -77937.43851258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01695052
PAW double counting = 75246.30615334 -74849.35623057
entropy T*S EENTRO = 0.03944043
eigenvalues EBANDS = -5430.08329100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24193417 eV
energy without entropy = -846.28137460 energy(sigma->0) = -846.25508098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9596969E-01 (-0.7099658E-01)
number of electron 560.0000108 magnetization
augmentation part 41.7396021 magnetization
Broyden mixing:
rms(total) = 0.12530E+00 rms(broyden)= 0.12524E+00
rms(prec ) = 0.14028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.4663 1.2567 0.9590 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78060.26901604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17892109
PAW double counting = 82488.56737568 -82092.12403816
entropy T*S EENTRO = 0.05052768
eigenvalues EBANDS = -5311.82329042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14596448 eV
energy without entropy = -846.19649216 energy(sigma->0) = -846.16280704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5642251E-02 (-0.1957199E-01)
number of electron 560.0000106 magnetization
augmentation part 41.6739473 magnetization
Broyden mixing:
rms(total) = 0.11989E+00 rms(broyden)= 0.11948E+00
rms(prec ) = 0.13404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.5194 1.2780 1.0779 0.8091 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78102.88609849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46455024
PAW double counting = 82849.08199953 -82452.69673663
entropy T*S EENTRO = 0.06269180
eigenvalues EBANDS = -5270.44028437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14032223 eV
energy without entropy = -846.20301403 energy(sigma->0) = -846.16121950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1346907E-01 (-0.4035657E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6855548 magnetization
Broyden mixing:
rms(total) = 0.72737E-01 rms(broyden)= 0.72255E-01
rms(prec ) = 0.84200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.5539 1.4741 1.0235 0.9378 0.9378 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78108.67839421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56300999
PAW double counting = 82845.73566689 -82449.30699772
entropy T*S EENTRO = 0.06243189
eigenvalues EBANDS = -5264.77612567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12685316 eV
energy without entropy = -846.18928505 energy(sigma->0) = -846.14766379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8327807E-02 (-0.1570403E-02)
number of electron 560.0000108 magnetization
augmentation part 41.6891222 magnetization
Broyden mixing:
rms(total) = 0.41500E-01 rms(broyden)= 0.41482E-01
rms(prec ) = 0.53242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.5027 2.3731 1.0458 1.0458 0.8844 0.8844 0.4118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78122.75412694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68700676
PAW double counting = 82636.74030367 -82240.24792048
entropy T*S EENTRO = 0.06812378
eigenvalues EBANDS = -5250.88546782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11852535 eV
energy without entropy = -846.18664913 energy(sigma->0) = -846.14123328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1164826E-01 (-0.6317145E-03)
number of electron 560.0000106 magnetization
augmentation part 41.6884649 magnetization
Broyden mixing:
rms(total) = 0.38100E-01 rms(broyden)= 0.37783E-01
rms(prec ) = 0.53202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
2.6223 2.6223 1.0617 1.0617 0.8625 0.8625 0.4555 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78144.36639217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84767272
PAW double counting = 82233.33553391 -81836.76209657
entropy T*S EENTRO = 0.09449907
eigenvalues EBANDS = -5229.52964973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10687709 eV
energy without entropy = -846.20137616 energy(sigma->0) = -846.13837678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.7404480E-02 (-0.1004583E-02)
number of electron 560.0000106 magnetization
augmentation part 41.6856897 magnetization
Broyden mixing:
rms(total) = 0.47872E-01 rms(broyden)= 0.47794E-01
rms(prec ) = 0.67332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.6170 2.6170 1.0674 1.0674 0.8641 0.8641 0.6785 0.4362 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78148.43250549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87889040
PAW double counting = 82176.64996304 -81780.06624257
entropy T*S EENTRO = 0.11473770
eigenvalues EBANDS = -5225.51787138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09947261 eV
energy without entropy = -846.21421031 energy(sigma->0) = -846.13771851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.7075558E-02 (-0.4447780E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6862673 magnetization
Broyden mixing:
rms(total) = 0.35565E-01 rms(broyden)= 0.35506E-01
rms(prec ) = 0.48842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.6140 2.6140 0.7208 1.0319 1.0319 1.0559 1.0559 0.5578 0.5578 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78150.59042575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90028289
PAW double counting = 82168.65902969 -81772.07462833
entropy T*S EENTRO = 0.09325307
eigenvalues EBANDS = -5223.36761543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10654816 eV
energy without entropy = -846.19980123 energy(sigma->0) = -846.13763252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.2832272E-02 (-0.2344857E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6837996 magnetization
Broyden mixing:
rms(total) = 0.29160E-01 rms(broyden)= 0.29102E-01
rms(prec ) = 0.38532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
2.6868 2.5610 0.8618 1.0260 1.0260 1.0529 1.0529 0.6657 0.6657 0.6374
0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78155.14663721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93666185
PAW double counting = 82172.25589167 -81775.67420663
entropy T*S EENTRO = 0.07987470
eigenvalues EBANDS = -5218.83452052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10938044 eV
energy without entropy = -846.18925513 energy(sigma->0) = -846.13600533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2025502E-02 (-0.3285916E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6855690 magnetization
Broyden mixing:
rms(total) = 0.20570E-01 rms(broyden)= 0.20505E-01
rms(prec ) = 0.27629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
2.8464 2.5497 0.9030 0.9854 0.9854 1.0826 1.0826 0.9547 0.9547 0.6657
0.4243 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78160.92190187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95156533
PAW double counting = 82172.54332351 -81775.95483343
entropy T*S EENTRO = 0.06943728
eigenvalues EBANDS = -5213.07255245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11140594 eV
energy without entropy = -846.18084322 energy(sigma->0) = -846.13455170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2223577E-02 (-0.2048620E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6869671 magnetization
Broyden mixing:
rms(total) = 0.14031E-01 rms(broyden)= 0.13973E-01
rms(prec ) = 0.19356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.8750 2.5304 0.9183 1.3532 1.3532 1.1026 1.1026 0.9727 0.9727 0.4262
0.6543 0.6543 0.6834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78169.14792957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97470909
PAW double counting = 82164.90646601 -81768.30878732
entropy T*S EENTRO = 0.06293125
eigenvalues EBANDS = -5204.87457467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11362952 eV
energy without entropy = -846.17656077 energy(sigma->0) = -846.13460660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.4239925E-02 (-0.1400060E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6870144 magnetization
Broyden mixing:
rms(total) = 0.93655E-02 rms(broyden)= 0.93262E-02
rms(prec ) = 0.13140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
3.3134 2.5466 0.9228 1.6660 1.6660 1.0785 1.0785 1.0786 1.0786 0.8587
0.8587 0.4259 0.6375 0.6375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78179.14062672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99233353
PAW double counting = 82208.51304828 -81811.91468650
entropy T*S EENTRO = 0.05693770
eigenvalues EBANDS = -5194.89843141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11786944 eV
energy without entropy = -846.17480714 energy(sigma->0) = -846.13684867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.5340039E-02 (-0.2500451E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6865273 magnetization
Broyden mixing:
rms(total) = 0.10498E-01 rms(broyden)= 0.10482E-01
rms(prec ) = 0.12964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
3.9341 2.5681 0.9239 1.9884 1.9884 1.1292 1.1292 1.0600 1.0600 0.8645
0.8645 0.7268 0.7268 0.4260 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78189.47166653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01986706
PAW double counting = 82222.58873276 -81825.98885950
entropy T*S EENTRO = 0.05346280
eigenvalues EBANDS = -5184.59830175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12320948 eV
energy without entropy = -846.17667228 energy(sigma->0) = -846.14103041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.3417015E-02 (-0.2847785E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6864822 magnetization
Broyden mixing:
rms(total) = 0.15285E-01 rms(broyden)= 0.15273E-01
rms(prec ) = 0.17900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
4.0856 2.5849 2.1813 2.1813 0.9243 1.0730 1.0730 1.0710 1.0710 0.8907
0.8907 0.7599 0.7599 0.4259 0.5991 0.5991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78193.98660866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02833008
PAW double counting = 82225.63996238 -81829.04103484
entropy T*S EENTRO = 0.05145549
eigenvalues EBANDS = -5180.09228663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12662649 eV
energy without entropy = -846.17808198 energy(sigma->0) = -846.14377832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1513620E-02 (-0.1772568E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6865133 magnetization
Broyden mixing:
rms(total) = 0.17799E-01 rms(broyden)= 0.17794E-01
rms(prec ) = 0.20698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.2122 2.5872 2.2084 2.2084 0.9246 1.0424 1.0424 1.0725 1.0725 0.8569
0.8569 0.7186 0.7186 0.4260 0.5841 0.7204 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78195.35563270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03119022
PAW double counting = 82220.88655039 -81824.28784980
entropy T*S EENTRO = 0.05047785
eigenvalues EBANDS = -5178.72643177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12814011 eV
energy without entropy = -846.17861797 energy(sigma->0) = -846.14496606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.8239512E-03 (-0.5676790E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6864238 magnetization
Broyden mixing:
rms(total) = 0.19336E-01 rms(broyden)= 0.19334E-01
rms(prec ) = 0.22456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
4.3854 2.6039 2.1088 2.1088 1.2180 0.9262 1.0291 1.0291 1.0707 1.0707
0.9850 0.9850 0.8453 0.8453 0.7076 0.7076 0.4260 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78196.10082200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03217036
PAW double counting = 82223.58855817 -81826.99020681
entropy T*S EENTRO = 0.04987668
eigenvalues EBANDS = -5177.98209616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12896407 eV
energy without entropy = -846.17884075 energy(sigma->0) = -846.14558963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1013440E-02 (-0.4355888E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6864831 magnetization
Broyden mixing:
rms(total) = 0.20823E-01 rms(broyden)= 0.20821E-01
rms(prec ) = 0.23396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
4.4644 2.0583 2.6028 0.9253 2.0245 2.0245 1.0794 1.0794 0.9428 0.9428
1.0850 1.0850 0.8312 0.8312 0.7395 0.7395 0.4260 0.6085 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78195.48007413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03111106
PAW double counting = 82225.81182424 -81829.21407858
entropy T*S EENTRO = 0.05094468
eigenvalues EBANDS = -5178.60123357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12795062 eV
energy without entropy = -846.17889530 energy(sigma->0) = -846.14493218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2854987E-03 (-0.1864969E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6866226 magnetization
Broyden mixing:
rms(total) = 0.20612E-01 rms(broyden)= 0.20611E-01
rms(prec ) = 0.22996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
4.5204 1.9765 2.6081 2.0446 2.0446 0.9253 1.0669 1.0669 1.0942 1.0942
0.8963 0.8963 0.8370 0.8370 0.7395 0.7395 0.4260 0.6047 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78195.22701240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03051915
PAW double counting = 82225.58497502 -81828.98703420
entropy T*S EENTRO = 0.05132374
eigenvalues EBANDS = -5178.85399212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12766513 eV
energy without entropy = -846.17898886 energy(sigma->0) = -846.14477304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3073717E-03 (-0.1213676E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6865758 magnetization
Broyden mixing:
rms(total) = 0.19390E-01 rms(broyden)= 0.19390E-01
rms(prec ) = 0.21921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
5.0189 3.5759 2.6341 0.9251 2.0010 2.0010 1.0608 1.0608 1.0874 1.0874
1.1032 1.1032 0.8033 0.8033 0.8358 0.8358 0.7094 0.7094 0.4259 0.6078
0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78195.50057447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03151562
PAW double counting = 82225.73793324 -81829.13979557
entropy T*S EENTRO = 0.05107280
eigenvalues EBANDS = -5178.58167980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12797250 eV
energy without entropy = -846.17904530 energy(sigma->0) = -846.14499676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1621737E-02 (-0.3199154E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6863682 magnetization
Broyden mixing:
rms(total) = 0.16621E-01 rms(broyden)= 0.16607E-01
rms(prec ) = 0.18552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
5.1146 4.1671 2.6141 0.9251 2.0261 2.0261 1.0801 1.0801 0.8675 0.8675
1.0754 1.0754 1.0899 1.0899 0.8270 0.8270 0.7069 0.7069 0.6060 0.4260
0.4295 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78194.39789077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03574566
PAW double counting = 82234.25834199 -81837.66052002
entropy T*S EENTRO = 0.05410430
eigenvalues EBANDS = -5179.68968762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12635076 eV
energy without entropy = -846.18045506 energy(sigma->0) = -846.14438553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.7943348E-03 (-0.2169104E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6857690 magnetization
Broyden mixing:
rms(total) = 0.14927E-01 rms(broyden)= 0.14922E-01
rms(prec ) = 0.16576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
5.1214 4.2804 2.6187 0.9251 2.0795 1.9163 0.8944 0.8944 1.0498 1.0498
1.0682 1.0682 1.0929 1.0929 0.8368 0.8368 0.7094 0.7094 0.6041 0.4259
0.4439 0.2567 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78193.38898536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03855031
PAW double counting = 82236.76817917 -81840.16932492
entropy T*S EENTRO = 0.05697572
eigenvalues EBANDS = -5180.70450704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12555643 eV
energy without entropy = -846.18253215 energy(sigma->0) = -846.14454833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2877414E-04 (-0.1861726E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6855422 magnetization
Broyden mixing:
rms(total) = 0.14146E-01 rms(broyden)= 0.14144E-01
rms(prec ) = 0.15740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
5.1212 4.2940 2.6194 0.9251 2.1100 1.8810 0.8881 0.8881 1.0578 1.0578
1.0599 1.0599 1.0951 1.0951 0.8339 0.8339 0.7103 0.7103 0.6057 0.4260
0.4308 0.4308 0.1626 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78193.13886596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03746547
PAW double counting = 82237.13858898 -81840.53934640
entropy T*S EENTRO = 0.05776106
eigenvalues EBANDS = -5180.95468649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12552765 eV
energy without entropy = -846.18328871 energy(sigma->0) = -846.14478134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1403838E-05 (-0.1371119E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6856057 magnetization
Broyden mixing:
rms(total) = 0.13626E-01 rms(broyden)= 0.13626E-01
rms(prec ) = 0.15251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
5.1294 4.3329 2.6174 2.1506 0.9251 1.8225 1.0929 1.0929 1.0699 1.0699
1.0981 1.0981 0.8182 0.8182 0.8344 0.8344 0.7099 0.7099 0.6018 0.4259
0.5115 0.3527 0.3527 0.3908 0.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78193.12224748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03712237
PAW double counting = 82237.01510957 -81840.41609153
entropy T*S EENTRO = 0.05780286
eigenvalues EBANDS = -5180.97077773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12552625 eV
energy without entropy = -846.18332911 energy(sigma->0) = -846.14479387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.6869189E-04 (-0.2783340E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6856480 magnetization
Broyden mixing:
rms(total) = 0.13688E-01 rms(broyden)= 0.13688E-01
rms(prec ) = 0.15285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
4.9248 5.1647 2.6098 2.1106 0.9251 1.8899 0.8727 0.8727 1.1944 1.1944
1.0867 1.0867 1.0884 1.0884 0.7426 0.7426 0.8265 0.8265 0.7179 0.7179
0.4260 0.6088 0.5486 0.5486 0.4481 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78193.08003456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03651531
PAW double counting = 82236.50826578 -81839.90964284
entropy T*S EENTRO = 0.05796765
eigenvalues EBANDS = -5181.01208457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12545756 eV
energy without entropy = -846.18342520 energy(sigma->0) = -846.14478010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6350833E-03 (-0.7063631E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6858182 magnetization
Broyden mixing:
rms(total) = 0.18544E-01 rms(broyden)= 0.18538E-01
rms(prec ) = 0.20290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
5.1561 3.9868 2.6067 2.0521 2.0521 0.9251 1.0229 0.9594 0.9594 1.1714
1.1714 1.0945 1.0945 1.0846 1.0846 0.8367 0.8367 0.6615 0.6615 0.7237
0.7237 0.4260 0.6232 0.6232 0.6156 0.4813 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78192.29899055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03303879
PAW double counting = 82231.70066440 -81835.10311408
entropy T*S EENTRO = 0.06177959
eigenvalues EBANDS = -5181.79175631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12482247 eV
energy without entropy = -846.18660206 energy(sigma->0) = -846.14541567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4679909E-03 (-0.5394951E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6858964 magnetization
Broyden mixing:
rms(total) = 0.16275E-01 rms(broyden)= 0.16274E-01
rms(prec ) = 0.17733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
5.3728 2.6567 2.3199 2.7347 2.2605 2.0187 0.9251 1.2046 1.2046 1.2684
1.2684 1.0878 1.0878 1.0528 1.0528 0.8996 0.8996 0.7627 0.7627 0.4259
0.7038 0.7038 0.6994 0.6169 0.5755 0.5755 0.4776 0.4776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78192.80553054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03317773
PAW double counting = 82231.53506655 -81834.93788735
entropy T*S EENTRO = 0.05907243
eigenvalues EBANDS = -5181.28274497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12529046 eV
energy without entropy = -846.18436289 energy(sigma->0) = -846.14498127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.9367072E-03 (-0.2089017E-04)
number of electron 560.0000107 magnetization
augmentation part 41.6858856 magnetization
Broyden mixing:
rms(total) = 0.15533E-01 rms(broyden)= 0.15529E-01
rms(prec ) = 0.16845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
5.7560 2.5458 2.5458 3.0615 2.6089 2.6089 0.9251 1.3786 1.3786 1.2755
1.2755 0.9947 0.9947 1.0806 1.0806 0.9939 0.9939 0.7948 0.7948 0.8371
0.4259 0.6633 0.6633 0.6576 0.6234 0.5782 0.5782 0.4804 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78193.54945493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02966018
PAW double counting = 82232.07755574 -81835.48182578
entropy T*S EENTRO = 0.05671172
eigenvalues EBANDS = -5180.53242979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12622717 eV
energy without entropy = -846.18293889 energy(sigma->0) = -846.14513108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.3812523E-02 ( 0.6578287E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6859502 magnetization
Broyden mixing:
rms(total) = 0.13338E-01 rms(broyden)= 0.13320E-01
rms(prec ) = 0.16216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
6.3527 3.3166 2.4340 2.4340 2.5250 2.5250 1.4344 1.4344 0.9251 1.1161
1.1161 1.1125 1.1125 0.9980 0.9980 1.0622 1.0622 0.8557 0.7985 0.7985
0.4259 0.7023 0.7023 0.6180 0.6499 0.6499 0.6023 0.6023 0.4814 0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78196.75593967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02918214
PAW double counting = 82233.86684237 -81837.27037965
entropy T*S EENTRO = 0.05222786
eigenvalues EBANDS = -5177.32552843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13003969 eV
energy without entropy = -846.18226756 energy(sigma->0) = -846.14744898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1562911E-02 (-0.4504625E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6862857 magnetization
Broyden mixing:
rms(total) = 0.16238E-01 rms(broyden)= 0.16235E-01
rms(prec ) = 0.20047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
6.3459 3.3118 2.4342 2.4342 2.5247 2.5247 1.4332 1.4332 0.9251 1.1216
1.1216 1.1120 1.1120 0.9966 0.9966 1.0637 1.0637 0.8603 0.7971 0.7971
0.4259 0.7013 0.7013 0.6180 0.6511 0.6511 0.6005 0.6005 0.4814 0.4814
0.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.30478295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02869568
PAW double counting = 82234.44408687 -81837.84808470
entropy T*S EENTRO = 0.05191372
eigenvalues EBANDS = -5176.77698691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13160261 eV
energy without entropy = -846.18351632 energy(sigma->0) = -846.14890718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2694399E-03 (-0.1256397E-03)
number of electron 560.0000107 magnetization
augmentation part 41.6864288 magnetization
Broyden mixing:
rms(total) = 0.19261E-01 rms(broyden)= 0.19260E-01
rms(prec ) = 0.22886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
6.3281 3.3644 2.4113 2.4113 2.5258 2.5258 1.4328 1.4328 0.9251 1.1177
1.1177 1.1016 1.1016 1.0705 1.0705 0.9972 0.9972 0.8753 0.7961 0.7961
0.6987 0.6987 0.4259 0.6174 0.6738 0.6738 0.5963 0.5963 0.4812 0.4812
0.1874 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.37013316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02874130
PAW double counting = 82234.14773232 -81837.55208313
entropy T*S EENTRO = 0.05188264
eigenvalues EBANDS = -5176.71156771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13187204 eV
energy without entropy = -846.18375468 energy(sigma->0) = -846.14916626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2398377E-04 (-0.2381215E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6864153 magnetization
Broyden mixing:
rms(total) = 0.19387E-01 rms(broyden)= 0.19387E-01
rms(prec ) = 0.22999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
6.3811 3.3964 2.4094 2.4094 2.5427 2.5427 1.4404 1.4404 0.9251 1.1122
1.1122 1.0985 1.0985 1.0765 1.0765 0.9917 0.9917 0.9061 0.7959 0.7959
0.6867 0.6867 0.6163 0.6534 0.6534 0.4259 0.6035 0.6035 0.3137 0.4814
0.4814 0.1542 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.35774065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02874610
PAW double counting = 82234.13177872 -81837.53612635
entropy T*S EENTRO = 0.05189337
eigenvalues EBANDS = -5176.72395494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13184806 eV
energy without entropy = -846.18374143 energy(sigma->0) = -846.14914585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1046693E-03 (-0.5319431E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6864715 magnetization
Broyden mixing:
rms(total) = 0.20739E-01 rms(broyden)= 0.20739E-01
rms(prec ) = 0.24261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
6.3658 3.3661 2.4225 2.4225 2.5442 2.5442 1.4438 1.4438 0.9251 1.0974
1.0974 1.0945 1.0945 1.0808 1.0808 0.9907 0.9907 0.9176 0.7946 0.7946
0.6612 0.6612 0.6863 0.6863 0.6157 0.6109 0.6109 0.4259 0.3781 0.3781
0.4813 0.4813 0.2263 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.40080890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02845124
PAW double counting = 82232.54003461 -81835.94475482
entropy T*S EENTRO = 0.05179535
eigenvalues EBANDS = -5176.68022589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13195273 eV
energy without entropy = -846.18374808 energy(sigma->0) = -846.14921785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.2907723E-04 (-0.3713393E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6864665 magnetization
Broyden mixing:
rms(total) = 0.20728E-01 rms(broyden)= 0.20728E-01
rms(prec ) = 0.24242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
6.3659 3.3666 2.4222 2.4222 2.5443 2.5443 1.4438 1.4438 0.9251 1.0975
1.0975 1.0938 1.0938 1.0809 1.0809 0.9911 0.9911 0.9177 0.7946 0.7946
0.6862 0.6862 0.6157 0.6611 0.6611 0.6110 0.6110 0.4259 0.3701 0.3701
0.4813 0.4813 0.0188 0.2277 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.37712467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02852569
PAW double counting = 82232.72049556 -81836.12519336
entropy T*S EENTRO = 0.05183344
eigenvalues EBANDS = -5176.70401600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13192365 eV
energy without entropy = -846.18375709 energy(sigma->0) = -846.14920147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2243682E-04 (-0.2339220E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6864338 magnetization
Broyden mixing:
rms(total) = 0.20478E-01 rms(broyden)= 0.20478E-01
rms(prec ) = 0.24006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
6.5175 3.4185 2.3750 2.3750 2.5301 2.5301 1.4150 1.4150 1.3250 0.9251
0.7321 0.7321 1.0814 1.0814 1.1015 1.1015 1.0857 1.0857 0.9750 0.9750
0.9434 0.7785 0.7785 0.6745 0.6745 0.6838 0.6838 0.6164 0.4259 0.6225
0.6225 0.4811 0.4811 0.4601 0.4601 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.35616749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02856256
PAW double counting = 82233.12417664 -81836.52881852
entropy T*S EENTRO = 0.05187599
eigenvalues EBANDS = -5176.72508608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13190122 eV
energy without entropy = -846.18377721 energy(sigma->0) = -846.14919321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4462944E-04 (-0.6365977E-06)
number of electron 560.0000107 magnetization
augmentation part 41.6864008 magnetization
Broyden mixing:
rms(total) = 0.20887E-01 rms(broyden)= 0.20887E-01
rms(prec ) = 0.24399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
6.5196 3.4188 2.4633 2.4633 2.5366 2.5366 1.4612 1.4612 0.9251 1.0118
1.0118 1.1080 1.1080 1.0741 1.0741 1.0810 1.0810 0.9855 0.9855 0.6959
0.6959 0.9343 0.7856 0.7856 0.6897 0.6897 0.6858 0.6858 0.6170 0.4259
0.6119 0.6119 0.4810 0.4810 0.4892 0.4892 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.48904218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02911137
PAW double counting = 82232.25054052 -81835.65564606
entropy T*S EENTRO = 0.05162886
eigenvalues EBANDS = -5176.59209404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13194585 eV
energy without entropy = -846.18357471 energy(sigma->0) = -846.14915547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) : 0.2431940E-03 (-0.6335651E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6864458 magnetization
Broyden mixing:
rms(total) = 0.19737E-01 rms(broyden)= 0.19735E-01
rms(prec ) = 0.23246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
6.5110 3.4205 2.4952 2.4952 2.5367 2.5367 1.4734 1.4734 0.9251 1.1329
1.1329 1.1102 1.1102 0.7504 0.7504 1.0755 1.0755 1.0800 1.0800 0.9845
0.9845 0.9320 0.7889 0.7889 0.6822 0.6822 0.6864 0.6864 0.6170 0.6144
0.6144 0.4259 0.4810 0.4810 0.4844 0.4844 0.1987 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78197.02115855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02786048
PAW double counting = 82234.61143569 -81838.01586101
entropy T*S EENTRO = 0.05234934
eigenvalues EBANDS = -5177.05988430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13170265 eV
energy without entropy = -846.18405199 energy(sigma->0) = -846.14915243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) : 0.5653652E-05 (-0.7951224E-05)
number of electron 560.0000107 magnetization
augmentation part 41.6864458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46172.55638470
-Hartree energ DENC = -78196.97150636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02796333
PAW double counting = 82235.11565238 -81838.52004071
entropy T*S EENTRO = 0.05240946
eigenvalues EBANDS = -5177.10973079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13169700 eV
energy without entropy = -846.18410646 energy(sigma->0) = -846.14916682
--------------------------------------------------------------------------------------------------------
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 -90.0917 2 -90.2010 3 -89.8444 4 -90.0610 5 -89.6977
6 -90.2291 7 -89.9669 8 -89.9719 9 -90.1459 10 -89.5916
11 -90.0507 12 -90.1255 13 -90.2229 14 -89.9015 15 -90.2470
16 -90.1842 17 -90.8013 18 -90.0695 19 -90.0751 20 -90.2039
21 -90.1059 22 -90.0363 23 -90.0828 24 -90.1884 25 -90.0607
26 -90.2741 27 -90.2083 28 -90.9150 29 -90.4576 30 -90.2013
31 -90.3002 32 -75.6350 33 -76.0509 34 -76.1084 35 -75.5793
36 -76.6073 37 -75.8288 38 -76.1045 39 -75.3777 40 -76.1290
41 -75.8804 42 -76.1336 43 -75.2527 44 -76.0341 45 -75.9794
46 -76.0507 47 -76.3886 48 -75.6313 49 -75.6827 50 -76.0651
51 -75.7230 52 -76.5942 53 -75.9494 54 -76.1203 55 -75.8316
56 -76.1296 57 -75.9735 58 -76.1276 59 -75.9844 60 -75.9625
61 -75.9414 62 -76.2158 63 -75.6387 64 -76.2368 65 -76.1035
66 -76.5444 67 -76.6472 68 -76.1706 69 -76.0748 70 -76.2419
71 -76.1477 72 -75.9916 73 -76.1211 74 -76.1687 75 -76.1129
76 -76.3065 77 -76.1436 78 -75.9274 79 -75.6476 80 -75.8318
81 -76.0712 82 -76.1708 83 -76.6467 84 -75.9921 85 -76.1180
86 -76.5310 87 -76.1485 88 -76.1921 89 -76.1205 90 -76.1231
91 -76.0269 92 -75.4994 93 -76.0506 94 -75.4640 95 -75.9015
96 -76.0446 97 -75.9415 98 -76.0558 99 -75.6390 100 -75.1957
101 -77.5810 102 -39.0953 103 -40.8262 104 -39.1220 105 -40.8058
106 -39.0936 107 -40.8581 108 -39.1192 109 -40.8597 110 -40.0215
111 -40.0159 112 -40.2725 113 -39.9223 114 -39.7788 115 -39.5687
116 -41.0705 117 -40.5423
E-fermi : -1.9273 XC(G=0): -6.1408 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2644 2.00000
2 -22.0227 2.00000
3 -21.7434 2.00000
4 -21.5467 2.00000
5 -21.4773 2.00000
6 -21.4507 2.00000
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10 -21.3125 2.00000
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67 -19.4463 2.00000
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93 -9.2316 2.00000
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95 -8.9244 2.00000
96 -8.8992 2.00000
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98 -8.7025 2.00000
99 -8.6365 2.00000
100 -8.6027 2.00000
101 -8.5848 2.00000
102 -8.5039 2.00000
103 -8.4348 2.00000
104 -8.2193 2.00000
105 -8.1628 2.00000
106 -8.1513 2.00000
107 -8.1322 2.00000
108 -8.1281 2.00000
109 -8.0911 2.00000
110 -8.0142 2.00000
111 -7.9920 2.00000
112 -7.9588 2.00000
113 -7.9339 2.00000
114 -7.9267 2.00000
115 -7.9002 2.00000
116 -7.8316 2.00000
117 -7.7981 2.00000
118 -7.7662 2.00000
119 -7.7552 2.00000
120 -7.7138 2.00000
121 -7.7003 2.00000
122 -7.6115 2.00000
123 -7.5969 2.00000
124 -7.5833 2.00000
125 -7.5595 2.00000
126 -7.5450 2.00000
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128 -7.4919 2.00000
129 -7.4503 2.00000
130 -7.4054 2.00000
131 -7.4040 2.00000
132 -7.3590 2.00000
133 -7.3524 2.00000
134 -7.3079 2.00000
135 -7.2205 2.00000
136 -7.1301 2.00000
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138 -6.9251 2.00000
139 -6.8016 2.00000
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145 -5.8339 2.00000
146 -5.7993 2.00000
147 -5.5949 2.00000
148 -5.5030 2.00000
149 -5.4750 2.00000
150 -5.4572 2.00000
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152 -5.4010 2.00000
153 -5.3773 2.00000
154 -5.3288 2.00000
155 -5.3117 2.00000
156 -5.2917 2.00000
157 -5.2625 2.00000
158 -5.2389 2.00000
159 -5.2345 2.00000
160 -5.2221 2.00000
161 -5.1806 2.00000
162 -5.1274 2.00000
163 -5.0949 2.00000
164 -5.0899 2.00000
165 -5.0846 2.00000
166 -5.0204 2.00000
167 -5.0008 2.00000
168 -4.9786 2.00000
169 -4.9680 2.00000
170 -4.9267 2.00000
171 -4.9177 2.00000
172 -4.8694 2.00000
173 -4.8581 2.00000
174 -4.8195 2.00000
175 -4.7857 2.00000
176 -4.7708 2.00000
177 -4.7620 2.00000
178 -4.7181 2.00000
179 -4.7102 2.00000
180 -4.6999 2.00000
181 -4.6749 2.00000
182 -4.6376 2.00000
183 -4.6115 2.00000
184 -4.6043 2.00000
185 -4.5909 2.00000
186 -4.5589 2.00000
187 -4.5380 2.00000
188 -4.5102 2.00000
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190 -4.4977 2.00000
191 -4.4851 2.00000
192 -4.4616 2.00000
193 -4.4402 2.00000
194 -4.4034 2.00000
195 -4.3706 2.00000
196 -4.3133 2.00000
197 -4.3013 2.00000
198 -4.2825 2.00000
199 -4.2464 2.00000
200 -4.2322 2.00000
201 -4.2103 2.00000
202 -4.1933 2.00000
203 -4.1715 2.00000
204 -4.1559 2.00000
205 -4.1179 2.00000
206 -4.1070 2.00000
207 -4.0816 2.00000
208 -4.0424 2.00000
209 -4.0215 2.00000
210 -3.9989 2.00000
211 -3.9875 2.00000
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213 -3.9260 2.00000
214 -3.8978 2.00000
215 -3.8935 2.00000
216 -3.8898 2.00000
217 -3.8623 2.00000
218 -3.8407 2.00000
219 -3.7835 2.00000
220 -3.7543 2.00000
221 -3.7281 2.00000
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223 -3.6849 2.00000
224 -3.6770 2.00000
225 -3.6423 2.00000
226 -3.6080 2.00000
227 -3.5954 2.00000
228 -3.5788 2.00000
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230 -3.5196 2.00000
231 -3.5027 2.00000
232 -3.4925 2.00000
233 -3.4778 2.00000
234 -3.4490 2.00000
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236 -3.4224 2.00000
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240 -3.3239 2.00000
241 -3.2984 2.00000
242 -3.2829 2.00000
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244 -3.2402 2.00000
245 -3.2197 2.00000
246 -3.2065 2.00000
247 -3.1916 2.00000
248 -3.1442 2.00000
249 -3.1213 2.00000
250 -3.1082 2.00000
251 -3.0950 2.00000
252 -3.0885 2.00000
253 -3.0672 2.00000
254 -3.0603 2.00000
255 -3.0073 2.00000
256 -3.0025 2.00000
257 -2.9705 2.00000
258 -2.9441 2.00000
259 -2.9275 2.00000
260 -2.8920 2.00000
261 -2.8808 2.00000
262 -2.8658 2.00000
263 -2.8623 2.00000
264 -2.7964 2.00000
265 -2.7902 2.00000
266 -2.7412 2.00000
267 -2.7028 2.00000
268 -2.6990 2.00000
269 -2.6725 2.00000
270 -2.6369 2.00001
271 -2.5925 2.00003
272 -2.5805 2.00004
273 -2.5510 2.00009
274 -2.5110 2.00029
275 -2.4763 2.00072
276 -2.4645 2.00097
277 -2.2400 2.04949
278 -2.1866 2.06948
279 -2.1052 2.01905
280 -2.0356 1.78439
281 2.7788 -0.00000
282 3.0191 -0.00000
283 3.5860 0.00000
284 3.9648 0.00000
285 4.2613 0.00000
286 4.2820 0.00000
287 4.5284 0.00000
288 4.6907 0.00000
289 4.7843 0.00000
290 4.9244 0.00000
291 4.9874 0.00000
292 5.0284 0.00000
293 5.1208 0.00000
294 5.2188 0.00000
295 5.2407 0.00000
296 5.3212 0.00000
297 5.4140 0.00000
298 5.4477 0.00000
299 5.4660 0.00000
300 5.6198 0.00000
301 5.6687 0.00000
302 5.7353 0.00000
303 5.7679 0.00000
304 5.9316 0.00000
305 5.9503 0.00000
306 6.0065 0.00000
307 6.0298 0.00000
308 6.1035 0.00000
309 6.1490 0.00000
310 6.1817 0.00000
311 6.1971 0.00000
312 6.2225 0.00000
313 6.3442 0.00000
314 6.3677 0.00000
315 6.4008 0.00000
316 6.4598 0.00000
317 6.4855 0.00000
318 6.5301 0.00000
319 6.5512 0.00000
320 6.5596 0.00000
321 6.5925 0.00000
322 6.6173 0.00000
323 6.6392 0.00000
324 6.7146 0.00000
325 6.7187 0.00000
326 6.7285 0.00000
327 6.7801 0.00000
328 6.8181 0.00000
329 6.8429 0.00000
330 6.8819 0.00000
331 6.9134 0.00000
332 6.9444 0.00000
333 6.9633 0.00000
334 7.0049 0.00000
335 7.0309 0.00000
336 7.0836 0.00000
337 7.1052 0.00000
338 7.1166 0.00000
339 7.1245 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2639 2.00000
2 -22.0067 2.00000
3 -21.6555 2.00000
4 -21.6194 2.00000
5 -21.5244 2.00000
6 -21.4796 2.00000
7 -21.3934 2.00000
8 -21.3905 2.00000
9 -21.3627 2.00000
10 -21.2507 2.00000
11 -21.2365 2.00000
12 -21.2286 2.00000
13 -21.2073 2.00000
14 -21.1619 2.00000
15 -21.0973 2.00000
16 -21.0484 2.00000
17 -20.9130 2.00000
18 -20.9024 2.00000
19 -20.8677 2.00000
20 -20.7975 2.00000
21 -20.7417 2.00000
22 -20.6215 2.00000
23 -20.5899 2.00000
24 -20.5304 2.00000
25 -20.5198 2.00000
26 -20.4439 2.00000
27 -20.4036 2.00000
28 -20.3876 2.00000
29 -20.3169 2.00000
30 -20.3054 2.00000
31 -20.2893 2.00000
32 -20.2384 2.00000
33 -20.2113 2.00000
34 -20.1787 2.00000
35 -20.0783 2.00000
36 -20.0544 2.00000
37 -20.0057 2.00000
38 -19.9641 2.00000
39 -19.9398 2.00000
40 -19.8979 2.00000
41 -19.8780 2.00000
42 -19.8433 2.00000
43 -19.8169 2.00000
44 -19.8150 2.00000
45 -19.8057 2.00000
46 -19.7933 2.00000
47 -19.7893 2.00000
48 -19.7765 2.00000
49 -19.7674 2.00000
50 -19.7608 2.00000
51 -19.7445 2.00000
52 -19.7371 2.00000
53 -19.7284 2.00000
54 -19.7194 2.00000
55 -19.7122 2.00000
56 -19.7062 2.00000
57 -19.7045 2.00000
58 -19.6939 2.00000
59 -19.6844 2.00000
60 -19.6546 2.00000
61 -19.6492 2.00000
62 -19.6374 2.00000
63 -19.6072 2.00000
64 -19.5398 2.00000
65 -19.4997 2.00000
66 -19.4661 2.00000
67 -19.4436 2.00000
68 -19.2718 2.00000
69 -19.1275 2.00000
70 -18.9185 2.00000
71 -11.3074 2.00000
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78 -10.5601 2.00000
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85 -10.0997 2.00000
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89 -9.3181 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57734.59846 57508.15538-69070.38589 3.93921 337.32053 -124.20501
Hartree 67776.21828 67307.97854-56889.30583 49.26665 366.67805 -70.59610
E(xc) -2610.80195 -2609.35147 -2610.88304 0.67556 -0.21491 -0.45058
Local ************************118049.35909 -35.83491 -719.22245 163.76223
n-local -802.35267 -796.86167 -782.94885 -9.50859 -3.34605 1.29885
augment 335.76726 331.49675 330.52993 0.10148 1.30014 1.83354
Kinetic 10536.01687 10465.90961 10449.58715 1.10029 19.12981 28.02081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0385023 -25.7057536 -40.4502427 9.7396901 1.6451202 -0.3362574
in kB -13.7123221 -18.5143541 -29.1339490 7.0149303 1.1848840 -0.2421866
external PRESSURE = -20.4535417 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.107E+02 -.144E+03 -.320E+03 0.356E+01 0.165E+03 0.334E+03 0.722E+01 -.212E+02 -.138E+02 -.359E-01 0.164E-02 0.220E+00
-.314E+02 0.591E+02 0.147E+03 0.366E+02 -.743E+02 -.135E+03 -.522E+01 0.151E+02 -.121E+02 -.750E-02 0.116E-01 0.239E+00
0.110E+02 0.208E+03 -.910E+03 -.174E+02 -.231E+03 0.926E+03 0.644E+01 0.223E+02 -.158E+02 -.424E-01 0.531E-01 -.103E-01
-.148E+02 -.615E+02 0.291E+03 0.182E+02 0.778E+02 -.299E+03 -.338E+01 -.163E+02 0.872E+01 -.155E-01 0.989E-02 0.231E+00
0.743E+02 0.126E+03 -.994E+03 -.866E+02 -.129E+03 0.102E+04 0.122E+02 0.293E+01 -.286E+02 0.514E-02 0.693E-01 -.819E-01
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.222E+02 0.592E+01 0.238E+02 -.520E-02 -.110E-03 -.113E+00
0.450E+02 -.585E+02 -.109E+03 -.562E+02 0.707E+02 0.124E+03 0.110E+02 -.120E+02 -.157E+02 -.322E-01 -.291E-01 0.271E+00
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.137E+02 -.203E-01 -.157E-01 0.159E+00
-.245E+02 0.421E+01 -.491E+03 0.267E+02 -.195E+02 0.481E+03 -.208E+01 0.154E+02 0.984E+01 -.349E-01 -.678E-01 0.129E+00
-.551E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.168E+02 0.211E-02 -.199E-01 -.123E+00
-.612E+02 -.368E+02 0.811E+02 0.763E+02 0.488E+02 -.942E+02 -.151E+02 -.119E+02 0.126E+02 -.139E-01 0.116E-02 0.240E+00
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.419E-02 0.156E-01 0.215E+00
-.104E+03 0.587E+02 -.651E+03 0.121E+03 -.669E+02 0.658E+03 -.172E+02 0.820E+01 -.795E+01 0.377E-02 -.255E-02 0.745E-01
0.453E+01 0.491E+02 0.702E+03 -.459E+01 -.641E+02 -.706E+03 0.168E+00 0.151E+02 0.359E+01 -.410E-02 -.243E-01 0.683E-01
0.456E+02 0.617E+02 -.183E+03 -.598E+02 -.755E+02 0.168E+03 0.133E+02 0.142E+02 0.171E+02 0.164E-01 -.259E-01 0.205E+00
0.115E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.419E+01 -.171E-01 0.815E-02 0.760E-01
0.229E+02 0.151E+02 -.388E+03 -.329E+02 -.861E+01 0.400E+03 0.101E+02 -.648E+01 -.123E+02 -.275E-01 -.758E-02 0.186E+00
-.364E+02 0.227E+02 0.127E+03 0.462E+02 -.301E+02 -.113E+03 -.972E+01 0.741E+01 -.147E+02 0.665E-03 -.182E-01 0.256E+00
0.277E+02 -.931E+02 -.625E+03 -.414E+02 0.894E+02 0.606E+03 0.139E+02 0.368E+01 0.189E+02 -.103E+00 -.334E-01 0.636E-01
-.233E+02 -.528E+02 0.302E+03 0.290E+02 0.659E+02 -.314E+03 -.568E+01 -.131E+02 0.110E+02 -.161E-01 -.457E-02 0.225E+00
0.832E+02 -.171E+03 -.804E+03 -.837E+02 0.183E+03 0.816E+03 0.333E+00 -.116E+02 -.113E+02 0.743E-01 -.633E-01 -.346E-01
0.185E+02 0.115E+03 -.936E+03 -.182E+02 -.120E+03 0.954E+03 -.338E+00 0.415E+01 -.176E+02 0.394E-01 0.149E+00 -.430E-01
-.159E+01 0.480E+01 -.486E+03 -.196E+02 0.177E+02 0.478E+03 0.212E+02 -.225E+02 0.809E+01 -.835E-01 0.746E-01 0.104E+00
-.899E+02 -.170E+03 -.945E+03 0.118E+03 0.163E+03 0.972E+03 -.278E+02 0.683E+01 -.268E+02 -.671E-01 -.109E+00 -.613E-01
-.910E+02 0.864E+01 -.923E+03 0.113E+03 0.222E+02 0.933E+03 -.216E+02 -.309E+02 -.107E+02 0.472E-01 0.457E-01 -.836E-01
0.965E+02 -.159E+03 -.722E+03 -.107E+03 0.186E+03 0.698E+03 0.106E+02 -.270E+02 0.236E+02 0.635E-01 -.622E-01 0.112E-01
-.941E+02 0.130E+02 -.938E+03 0.754E+02 -.183E+02 0.968E+03 0.185E+02 0.570E+01 -.290E+02 -.443E-01 -.143E-01 -.227E+00
0.158E+03 -.393E+02 -.861E+03 -.170E+03 0.123E+01 0.863E+03 0.118E+02 0.382E+02 -.180E+01 0.137E+00 -.400E-01 -.270E+00
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.145E-01 0.430E-01 -.138E-01
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.848E-02 0.347E-02 -.347E-01
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.116E-01 0.179E-01 -.181E-01
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.953E-02 -.372E-02 -.371E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.624E-02 0.238E-01 -.153E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.317E-02 0.182E-02 -.329E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.384E-02 0.124E-01 -.162E-01
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.361E-02 -.150E-02 -.352E-01
-.328E+02 0.412E+02 -.288E+02 0.384E+02 -.444E+02 0.245E+02 -.563E+01 0.325E+01 0.434E+01 -.203E-01 0.147E-01 0.291E-01
0.465E+02 0.543E+02 -.951E+02 -.525E+02 -.590E+02 0.917E+02 0.589E+01 0.463E+01 0.336E+01 0.130E-01 0.848E-02 0.609E-02
0.476E+02 -.770E+02 -.145E+03 -.526E+02 0.837E+02 0.144E+03 0.501E+01 -.658E+01 0.622E+00 -.499E-02 -.166E-01 -.913E-02
-.241E+02 0.756E+02 -.160E+03 0.265E+02 -.833E+02 0.160E+03 -.239E+01 0.775E+01 -.264E+00 0.682E-02 0.951E-02 -.153E-01
0.330E+02 0.201E+01 -.196E+03 -.374E+02 -.520E+01 0.203E+03 0.437E+01 0.317E+01 -.624E+01 0.141E-01 -.102E-02 -.176E-01
-.926E+02 -.595E+01 -.146E+03 0.101E+03 0.674E+01 0.145E+03 -.813E+01 -.812E+00 0.915E+00 -.750E-01 -.629E-02 -.226E-01
-.340E+02 -.568E+02 -.177E+03 0.395E+02 0.605E+02 0.182E+03 -.538E+01 -.361E+01 -.549E+01 0.168E-01 -.180E-01 -.503E-01
0.642E+02 -.770E+02 -.111E+03 -.677E+02 0.810E+02 0.107E+03 0.396E+01 -.463E+01 0.434E+01 0.199E-01 -.190E-01 -.366E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.865E+02 0.825E+02 -.568E-13 -.441E-12 0.104E-11 0.103E+03 0.863E+02 -.920E+02 0.201E-01 0.217E+00 0.952E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.013685 0.148649 0.283772
3.61639 1.20186 7.19583 -0.067088 -0.045567 0.125288
2.93518 0.85277 14.25240 0.098902 0.020026 -0.098025
0.95336 3.86737 3.50655 -0.009226 -0.032466 0.123380
0.88511 3.71588 10.83686 -0.120488 0.444442 -0.481134
3.39957 3.60760 5.35624 -0.003792 0.008473 0.098111
3.33953 3.36917 12.56482 -0.107538 -0.113596 0.015677
1.23036 6.14443 8.94875 -0.125696 -0.218489 0.449357
3.67381 6.07690 7.18436 -0.024394 0.000772 0.244834
3.24474 5.76416 14.44889 0.088913 -0.025489 -0.085546
1.08088 8.72505 3.43409 0.000960 -0.011065 0.109058
0.83505 8.52989 10.86021 0.362186 -0.245049 0.142857
3.47900 8.48857 5.35309 -0.005676 -0.039694 0.112971
3.35442 8.16974 12.62984 -0.126259 0.027070 -0.053769
6.06295 1.68164 9.06016 0.022868 -0.016766 -0.019018
8.44711 0.95776 7.22042 0.091894 -0.001404 0.092079
7.89815 1.21537 14.47345 -0.055749 -0.042794 -0.034179
5.78885 3.58967 3.47989 0.040762 -0.034140 0.127902
5.82152 4.13223 10.79981 -0.307001 0.828149 -0.023409
8.22723 3.38064 5.37634 0.023253 0.035605 0.095447
8.14756 3.45137 12.56091 -0.061309 0.030062 -0.078339
6.13485 6.60862 9.02305 -0.075054 -0.066930 0.313878
8.50944 5.88563 7.14719 0.089907 0.046943 0.224156
7.94804 6.41103 15.28546 0.135950 0.110455 -0.025212
5.86005 8.46696 3.45793 0.042039 -0.003958 0.146010
5.72428 9.00627 10.85230 0.334233 -0.692828 0.750514
8.32562 8.27961 5.30484 0.000509 -0.004025 0.080126
8.16993 8.33993 12.77814 0.017069 0.175558 -0.061466
9.39783 3.78465 15.25178 0.018469 0.015627 -0.078983
5.24285 2.18632 15.24923 -0.001243 -0.085647 -0.172217
5.53277 5.04110 16.54839 -0.132717 0.102930 -0.383711
0.67119 0.16173 2.42132 0.001908 0.000394 -0.011398
0.76780 0.29346 10.27278 -0.097918 0.013075 -0.105764
2.91128 2.35946 6.28834 0.002303 0.053994 -0.061100
2.92668 1.79897 12.91397 0.036203 0.085890 -0.017143
1.47831 2.63152 2.52086 0.011357 0.024267 -0.039562
1.49556 2.70844 9.72226 -0.029846 -0.253908 -0.227640
4.04844 4.78404 6.27610 0.018006 -0.121158 -0.103750
3.44810 4.24720 13.93229 -0.005765 -0.044801 0.042215
4.50654 3.02370 4.31286 0.066982 -0.014628 -0.070902
4.34341 3.66693 11.26079 -0.416334 -0.674954 1.114679
2.14386 4.25717 4.55451 -0.084831 0.023292 -0.069261
1.90455 3.95875 12.03327 0.051312 -0.003948 -0.039675
2.57870 0.69806 8.34730 0.072353 -0.009837 -0.119104
1.45719 0.69169 14.92283 0.032298 0.039502 0.046946
0.11021 1.42344 7.87481 -0.094408 0.006375 -0.129572
8.73768 2.26080 15.43383 -0.005659 0.035055 0.052327
0.46855 5.08377 2.57039 0.006087 0.010149 -0.015435
0.66453 5.14960 10.10374 -0.270625 0.228932 -0.563365
2.97805 7.24526 6.28421 -0.016395 0.100249 -0.107722
3.72031 6.70195 13.18779 -0.041414 -0.144229 0.054711
1.58928 7.44464 2.49881 0.008998 -0.008027 -0.034132
1.37728 7.59736 9.65529 -0.035842 0.088861 -0.099721
4.08337 9.68223 6.28579 0.017373 -0.079079 -0.076740
3.64974 9.19382 13.85357 -0.029196 0.054138 0.109000
4.61780 7.90053 4.34818 0.054520 0.013606 -0.058331
4.25961 8.49336 11.33067 0.344658 0.132352 -0.369934
2.24916 9.12422 4.50229 -0.071782 0.024976 -0.067426
1.80004 8.39705 12.17161 0.029990 0.026477 -0.028948
2.67365 5.63953 8.39714 0.111569 0.028529 -0.176129
0.25361 6.27231 7.66067 -0.069448 0.059243 -0.187576
8.99183 5.25127 15.92480 0.090976 -0.042254 0.077714
5.41072 9.63904 2.44869 0.012463 -0.002173 -0.028652
5.58200 0.79556 10.34351 0.097040 -0.019565 0.160212
7.93904 1.91280 6.00913 -0.031857 0.070044 -0.054749
7.62969 1.97038 13.03954 0.010897 0.029383 0.009899
6.31234 2.32119 2.53686 -0.014861 0.010871 -0.035022
6.39338 3.17739 9.61049 0.092771 -0.106784 0.097964
8.53974 4.34863 6.64330 -0.021818 -0.133092 -0.134375
8.97659 4.18624 13.72748 0.034911 0.039357 0.066373
9.47558 3.22251 4.35528 0.094136 -0.014385 -0.082783
9.19630 3.19497 11.41241 0.998392 -0.333317 -1.731998
6.95325 3.96298 4.55802 -0.082156 0.015805 -0.068148
6.85753 4.26204 12.05092 0.083766 -0.051580 -0.003025
7.36775 0.96360 8.43014 -0.045019 0.010975 -0.020681
6.47804 1.04730 15.29156 -0.006277 0.014951 0.041246
4.92637 1.82554 7.91693 0.023559 0.002439 -0.013332
3.80829 1.46378 15.50124 -0.038160 0.024038 0.078006
5.37401 4.77851 2.47698 -0.003582 0.020411 -0.053802
5.70209 5.65574 10.26315 -0.190351 0.123874 -0.455772
8.02405 6.79255 5.89061 -0.036824 0.088120 -0.093866
8.13502 7.00952 13.74520 0.072622 -0.020809 -0.118593
6.35244 7.18407 2.51896 0.011588 0.010331 -0.036897
6.29235 8.10836 9.62738 0.004747 0.082596 -0.146523
8.64195 9.21814 6.59683 0.002489 -0.076793 -0.085369
8.58467 9.54568 13.93802 0.044348 -0.020689 -0.031210
9.57290 8.14634 4.28435 0.106025 -0.007702 -0.073111
9.10077 8.08767 11.38626 -0.893105 0.403307 1.935416
7.05564 8.87635 4.48975 -0.097588 0.041337 -0.088890
6.73111 8.83780 12.16630 -0.017359 -0.024301 -0.070966
7.53745 6.07474 8.42896 0.021751 -0.019972 -0.112258
6.51798 5.67857 15.36365 0.129944 -0.058323 -0.468271
5.04257 6.65376 7.83014 -0.043784 0.015000 -0.147610
4.18530 5.81565 15.77880 -0.155359 0.123051 0.311025
5.37374 3.41261 16.28204 -0.028614 -0.005503 -0.022995
5.25502 2.62786 13.65094 -0.071966 0.100546 0.055078
8.12150 7.62068 16.38442 0.045838 -0.015526 0.024798
1.17971 3.58252 15.77172 -0.010241 -0.011077 0.022450
1.73608 6.33955 14.77888 0.348775 -0.089653 0.039483
6.57727 5.05477 17.86232 -0.249503 0.368099 0.355022
4.27972 5.67299 18.06445 -0.483744 0.082338 -0.374023
0.97890 1.10553 2.51757 -0.002091 -0.026424 -0.004370
1.91994 2.91559 1.70414 0.004407 -0.018103 0.014531
0.90863 5.97807 2.57133 0.001100 -0.008581 0.003615
2.02044 7.69333 1.66475 -0.004060 -0.015036 0.033225
5.74587 0.83143 2.53578 0.002213 -0.017692 -0.018116
6.68857 2.58671 1.68167 0.001716 -0.012346 0.015867
5.74850 5.70069 2.54215 0.011037 0.004354 0.002504
6.74205 7.43679 1.66582 0.008050 -0.020795 0.025408
5.97454 2.20712 13.12906 -0.005004 0.008696 0.023467
0.77147 0.14249 14.50025 -0.099965 -0.060537 -0.042915
7.52320 8.37919 16.28416 0.034889 0.049802 -0.008309
1.44696 2.63939 15.79015 0.042159 0.024271 -0.009579
1.24158 5.94806 15.52046 0.009211 -0.014808 0.061868
7.53554 5.15243 17.72043 -0.176602 -0.021480 -0.220429
4.88063 6.12015 18.68454 0.151608 0.106317 0.240339
3.76242 6.33155 17.50500 0.461639 -0.610658 0.581174
-----------------------------------------------------------------------------------
total drift: 0.070298 0.046448 0.032431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1316969981 eV
energy without entropy= -846.1841064631 energy(sigma->0) = -846.14916682
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.473 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.976 0.500 2.099
11 0.627 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 0.625 0.993 0.523 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.950 0.475 2.044
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.621 0.949 0.472 2.042
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.518 2.116
28 0.599 0.888 0.429 1.915
29 0.624 0.959 0.476 2.058
30 0.624 0.967 0.488 2.079
31 0.590 0.880 0.438 1.908
32 1.239 2.977 0.009 4.225
33 1.232 2.998 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.972 0.006 4.213
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.991 0.006 4.231
41 1.233 2.978 0.005 4.216
42 1.234 2.992 0.005 4.231
43 1.237 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.974 0.009 4.222
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.229
51 1.236 2.989 0.006 4.231
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 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.992 0.006 4.232
57 1.232 3.003 0.005 4.240
58 1.234 2.993 0.005 4.232
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.241
62 1.241 2.949 0.006 4.196
63 1.240 2.973 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 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.244
71 1.230 3.007 0.005 4.241
72 1.233 3.021 0.006 4.259
73 1.233 2.997 0.005 4.234
74 1.238 2.996 0.006 4.239
75 1.232 3.005 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.974 0.007 4.223
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.229 2.971 0.004 4.204
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.011 0.004 4.245
88 1.238 2.953 0.006 4.197
89 1.233 2.996 0.005 4.234
90 1.229 2.978 0.004 4.212
91 1.232 3.008 0.005 4.244
92 1.240 2.982 0.006 4.229
93 1.231 3.007 0.005 4.243
94 1.237 2.966 0.005 4.208
95 1.229 2.991 0.005 4.225
96 1.244 2.980 0.010 4.235
97 1.244 2.953 0.011 4.208
98 1.245 2.956 0.011 4.213
99 1.244 2.952 0.010 4.206
100 1.239 2.957 0.010 4.206
101 1.251 2.947 0.014 4.212
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.149 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.153 0.006 0.000 0.159
117 0.140 0.005 0.000 0.146
--------------------------------------------------
tot 108.08 239.23 16.08 363.39
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): 1110.536
User time (sec): 853.697
System time (sec): 256.839
Elapsed time (sec): 1111.867
Maximum memory used (kb): 952100.
Average memory used (kb): N/A
Minor page faults: 385501
Major page faults: 0
Voluntary context switches: 33215