iterations/neb0_image05_iter54_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 14:17:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.63 45 1.64 35 1.64 78 1.65
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 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 94 1.63 99 1.63 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 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 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.657 0.652- 92 1.62 97 1.64 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 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 1.67 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.67 100 1.72 94 1.76 101 2.01
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.436 0.594- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.689 0.564- 14 1.61 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 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.538 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.595- 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 0.666 0.583 0.656- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.422 0.597 0.676- 10 1.63 31 1.76
95 0.550 0.350 0.694- 30 1.61 31 1.65
96 0.541 0.270 0.582- 110 0.98 30 1.65
97 0.832 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.62
99 0.178 0.649 0.631- 114 0.98 10 1.63
100 0.672 0.510 0.765- 115 0.97 31 1.72
101 0.443 0.583 0.769- 116 0.97 117 0.98 31 2.01
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.770 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.123 0.612 0.662- 99 0.98
115 0.769 0.531 0.760- 100 0.97
116 0.495 0.634 0.798- 101 0.97
117 0.406 0.652 0.743- 101 0.98
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
0.302013200 0.087967350 0.608663570
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342839720 0.346183340 0.536152070
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331880260 0.590670340 0.617100560
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344288760 0.838167290 0.539366330
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811247380 0.123964480 0.617432060
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836116640 0.353766820 0.535933350
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814450370 0.657330420 0.652261520
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838689200 0.856380200 0.545056560
0.964498780 0.387852990 0.650743770
0.538797650 0.222988170 0.650248340
0.565952790 0.515330100 0.706517800
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301167800 0.185942100 0.551787440
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355930330 0.436145340 0.594462390
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195807710 0.406619680 0.513522220
0.264636230 0.071637870 0.356300840
0.149620590 0.071776540 0.637316790
0.011309780 0.146078830 0.336132900
0.896390280 0.231323150 0.658764150
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382171160 0.688503230 0.564210730
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375362100 0.944018100 0.591304060
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184920690 0.862221030 0.519549170
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922064240 0.538384520 0.679589550
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783350740 0.201580850 0.556170070
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920953530 0.428942860 0.585784270
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703710980 0.436672300 0.514375640
0.756106810 0.098888730 0.359836870
0.665624060 0.106789270 0.652565170
0.505562790 0.187344010 0.337930610
0.392214330 0.148682490 0.662469820
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834984240 0.718782940 0.586177280
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.882529100 0.978902340 0.594555340
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690591920 0.907067740 0.519176230
0.773522520 0.623413830 0.359786520
0.666376790 0.583383060 0.656389460
0.517488120 0.682834440 0.334225970
0.422355770 0.596641650 0.675645150
0.550123490 0.349558810 0.693991950
0.540562580 0.270231880 0.582474980
0.832034190 0.781086790 0.699402850
0.120710830 0.366679990 0.673040100
0.178311960 0.648967180 0.630711820
0.672144540 0.509941570 0.765230070
0.443160860 0.582930640 0.769415420
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
0.614113170 0.226291660 0.560244060
0.080245330 0.014514550 0.618852930
0.769891990 0.858455100 0.694944500
0.148402810 0.270037850 0.674254550
0.122634010 0.611995670 0.661707180
0.769059380 0.530598330 0.759840410
0.494728100 0.634086350 0.797838900
0.405689370 0.651638700 0.743027720
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
0.30201320 0.08796735 0.60866357
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34283972 0.34618334 0.53615207
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33188026 0.59067034 0.61710056
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34428876 0.83816729 0.53936633
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81124738 0.12396448 0.61743206
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83611664 0.35376682 0.53593335
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81445037 0.65733042 0.65226152
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83868920 0.85638020 0.54505656
0.96449878 0.38785299 0.65074377
0.53879765 0.22298817 0.65024834
0.56595279 0.51533010 0.70651780
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30116780 0.18594210 0.55178744
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35593033 0.43614534 0.59446239
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19580771 0.40661968 0.51352222
0.26463623 0.07163787 0.35630084
0.14962059 0.07177654 0.63731679
0.01130978 0.14607883 0.33613290
0.89639028 0.23132315 0.65876415
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38217116 0.68850323 0.56421073
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37536210 0.94401810 0.59130406
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18492069 0.86222103 0.51954917
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92206424 0.53838452 0.67958955
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78335074 0.20158085 0.55617007
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92095353 0.42894286 0.58578427
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70371098 0.43667230 0.51437564
0.75610681 0.09888873 0.35983687
0.66562406 0.10678927 0.65256517
0.50556279 0.18734401 0.33793061
0.39221433 0.14868249 0.66246982
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83498424 0.71878294 0.58617728
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88252910 0.97890234 0.59455534
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69059192 0.90706774 0.51917623
0.77352252 0.62341383 0.35978652
0.66637679 0.58338306 0.65638946
0.51748812 0.68283444 0.33422597
0.42235577 0.59664165 0.67564515
0.55012349 0.34955881 0.69399195
0.54056258 0.27023188 0.58247498
0.83203419 0.78108679 0.69940285
0.12071083 0.36667999 0.67304010
0.17831196 0.64896718 0.63071182
0.67214454 0.50994157 0.76523007
0.44316086 0.58293064 0.76941542
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
0.61411317 0.22629166 0.56024406
0.08024533 0.01451455 0.61885293
0.76989199 0.85845510 0.69494450
0.14840281 0.27003785 0.67425455
0.12263401 0.61199567 0.66170718
0.76905938 0.53059833 0.75984041
0.49472810 0.63408635 0.79783890
0.40568937 0.65163870 0.74302772
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94291327 0.85718201 14.25957535
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34073994 3.37332124 12.56079913
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23394746 5.75568081 14.45723445
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35485985 8.16737029 12.63610178
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90505407 1.20794956 14.46500072
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14738810 3.44721710 12.55567503
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93626503 6.40523796 15.28097417
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17245595 8.34484271 12.76941067
9.39838475 3.77936365 15.24541681
5.25021672 2.17286808 15.23381003
5.51482509 5.02154140 16.55207293
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93467542 1.81187932 12.92709957
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46829903 4.24993976 13.92687464
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90801298 3.96223228 12.03063424
2.57870011 0.69806233 8.34730206
1.45795091 0.69941357 14.93085381
0.11020612 1.42343886 7.87481402
8.73471373 2.25408680 15.43331570
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72399808 6.70899579 13.21814844
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65764842 9.19881445 13.85288230
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80192638 8.40175763 12.17183170
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98488902 5.24619105 15.92120651
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63322028 1.96426831 13.02977443
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97406590 4.17975649 13.72356643
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85718498 4.25507463 12.05062789
7.36774671 0.96360343 8.43014304
6.48605384 1.04058882 15.28808798
4.92636561 1.82553998 7.91693019
3.82186194 1.44880976 15.52013095
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13635363 7.00405098 13.73277374
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59964596 9.53873765 13.92905225
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72934866 8.83875832 12.16309458
7.53745096 6.07474385 8.42896346
6.49338868 5.68467122 15.37768222
5.04256984 6.65375729 7.83013907
4.11556978 5.81386716 15.82879837
5.36057933 3.40621290 16.25862133
5.26741476 2.63322591 13.64603744
8.10760740 7.61115963 16.38538616
1.17624495 3.57304716 15.76776809
1.73752880 6.32374387 14.77611469
6.54959148 4.96903384 17.92756521
4.31830123 5.68026269 18.02561825
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
5.98411524 2.20505835 13.12521856
0.78193617 0.14143442 14.49828841
7.50207392 8.36506120 16.28093736
1.44608447 2.63133522 15.79621984
1.19498504 5.96348165 15.50226407
7.49396070 5.17031992 17.80129798
4.82078892 6.17874030 18.69151444
3.95316704 6.34977602 17.40741566
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4228296E+04 (-0.2387661E+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 = 46139.20658106
-Hartree energ DENC = -76245.77674435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34970179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01296005
eigenvalues EBANDS = -1938.55646512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.29594983 eV
energy without entropy = 4228.28298978 energy(sigma->0) = 4228.29162981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656662E+04 (-0.4561161E+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 = 46139.20658106
-Hartree energ DENC = -76245.77674435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34970179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01757110
eigenvalues EBANDS = -6595.22264808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.36562207 eV
energy without entropy = -428.38319318 energy(sigma->0) = -428.37147911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139423E+03 (-0.5116780E+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 = 46139.20658106
-Hartree energ DENC = -76245.77674435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34970179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01778259
eigenvalues EBANDS = -7109.16519133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.30795384 eV
energy without entropy = -942.32573642 energy(sigma->0) = -942.31388137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230852E+02 (-0.1226149E+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 = 46139.20658106
-Hartree energ DENC = -76245.77674435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34970179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01706292
eigenvalues EBANDS = -7121.47299614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61647831 eV
energy without entropy = -954.63354123 energy(sigma->0) = -954.62216595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4051137E+00 (-0.4045943E+00)
number of electron 560.0000004 magnetization
augmentation part 51.8906194 magnetization
Broyden mixing:
rms(total) = 0.81124E+01 rms(broyden)= 0.81068E+01
rms(prec ) = 0.84246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -76245.77674435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34970179
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01688302
eigenvalues EBANDS = -7121.87792989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02159197 eV
energy without entropy = -955.03847498 energy(sigma->0) = -955.02721964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080604E+03 (-0.4698470E+02)
number of electron 560.0000006 magnetization
augmentation part 42.2557002 magnetization
Broyden mixing:
rms(total) = 0.37474E+01 rms(broyden)= 0.37451E+01
rms(prec ) = 0.37809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -77562.59219543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.10883688
PAW double counting = 45833.91235869 -45437.23906804
entropy T*S EENTRO = 0.01669752
eigenvalues EBANDS = -5757.09161299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96123132 eV
energy without entropy = -846.97792883 energy(sigma->0) = -846.96679716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5132255E+00 (-0.1462103E+01)
number of electron 560.0000005 magnetization
augmentation part 41.5669176 magnetization
Broyden mixing:
rms(total) = 0.14572E+01 rms(broyden)= 0.14569E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -77783.78941846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24582275
PAW double counting = 65363.71822513 -64966.71428631
entropy T*S EENTRO = 0.02511606
eigenvalues EBANDS = -5546.85721703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44800581 eV
energy without entropy = -846.47312186 energy(sigma->0) = -846.45637782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3839467E+00 (-0.1018044E+00)
number of electron 560.0000007 magnetization
augmentation part 41.7848984 magnetization
Broyden mixing:
rms(total) = 0.60243E+00 rms(broyden)= 0.60233E+00
rms(prec ) = 0.62168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
1.0785 1.0785 2.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -77894.43620041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16497006
PAW double counting = 75264.32141173 -74867.35611838
entropy T*S EENTRO = 0.03919858
eigenvalues EBANDS = -5439.72107272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06405909 eV
energy without entropy = -846.10325767 energy(sigma->0) = -846.07712528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.6852204E-01 (-0.6113423E-01)
number of electron 560.0000005 magnetization
augmentation part 41.7062353 magnetization
Broyden mixing:
rms(total) = 0.11988E+00 rms(broyden)= 0.11965E+00
rms(prec ) = 0.13526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
2.5259 1.1100 1.1100 0.7391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78025.21168622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81343155
PAW double counting = 82713.95569074 -82317.52808726
entropy T*S EENTRO = 0.01175627
eigenvalues EBANDS = -5313.96039418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99553706 eV
energy without entropy = -846.00729332 energy(sigma->0) = -845.99945581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2448145E-01 (-0.9935932E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6850670 magnetization
Broyden mixing:
rms(total) = 0.91046E-01 rms(broyden)= 0.91008E-01
rms(prec ) = 0.10423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.5477 1.1428 1.1428 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78050.41923886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47201614
PAW double counting = 82931.80305839 -82535.36988188
entropy T*S EENTRO = 0.01863229
eigenvalues EBANDS = -5289.39939374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97105561 eV
energy without entropy = -845.98968790 energy(sigma->0) = -845.97726637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2541155E-01 (-0.7487795E-02)
number of electron 560.0000006 magnetization
augmentation part 41.6816725 magnetization
Broyden mixing:
rms(total) = 0.53904E-01 rms(broyden)= 0.53754E-01
rms(prec ) = 0.67011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.5492 1.4675 0.9790 0.9790 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78069.43292284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68282951
PAW double counting = 82678.87355859 -82282.36999835
entropy T*S EENTRO = 0.04682438
eigenvalues EBANDS = -5270.66968741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94564405 eV
energy without entropy = -845.99246844 energy(sigma->0) = -845.96125218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1027877E-01 (-0.1600847E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6807163 magnetization
Broyden mixing:
rms(total) = 0.36054E-01 rms(broyden)= 0.36019E-01
rms(prec ) = 0.49769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
2.5594 2.1531 1.0451 1.0451 0.8887 0.8216 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78083.35774332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79753032
PAW double counting = 82480.51311534 -82083.96984013
entropy T*S EENTRO = 0.06101566
eigenvalues EBANDS = -5256.90319521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93536528 eV
energy without entropy = -845.99638094 energy(sigma->0) = -845.95570384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) : 0.6432252E-02 (-0.2949449E-02)
number of electron 560.0000004 magnetization
augmentation part 41.6794974 magnetization
Broyden mixing:
rms(total) = 0.77334E-01 rms(broyden)= 0.76847E-01
rms(prec ) = 0.89709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.5450 2.0947 1.0402 1.0402 0.7005 0.7005 0.6269 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78104.84791276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94518519
PAW double counting = 82235.26296081 -81838.65656235
entropy T*S EENTRO = 0.08813327
eigenvalues EBANDS = -5235.64448924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92893303 eV
energy without entropy = -846.01706630 energy(sigma->0) = -845.95831079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.5939753E-02 (-0.2443572E-02)
number of electron 560.0000005 magnetization
augmentation part 41.6790866 magnetization
Broyden mixing:
rms(total) = 0.35660E-01 rms(broyden)= 0.34881E-01
rms(prec ) = 0.51573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.5447 2.0950 1.0393 1.0393 0.7299 0.7299 0.7034 0.7034 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78101.57078567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93886533
PAW double counting = 82246.17967912 -81849.57848325
entropy T*S EENTRO = 0.08474550
eigenvalues EBANDS = -5238.90076636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92299328 eV
energy without entropy = -846.00773878 energy(sigma->0) = -845.95124178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3403486E-03 (-0.2288252E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6793155 magnetization
Broyden mixing:
rms(total) = 0.38464E-01 rms(broyden)= 0.38414E-01
rms(prec ) = 0.55897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
2.5457 2.0960 1.0396 1.0396 0.7315 0.7315 0.7073 0.7073 0.2011 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78101.86059935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93930325
PAW double counting = 82247.16878664 -81850.56694295
entropy T*S EENTRO = 0.08796394
eigenvalues EBANDS = -5238.61559721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92333363 eV
energy without entropy = -846.01129757 energy(sigma->0) = -845.95265494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.5140667E-03 (-0.4948966E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6795936 magnetization
Broyden mixing:
rms(total) = 0.42040E-01 rms(broyden)= 0.42010E-01
rms(prec ) = 0.58443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.5766 2.2153 0.5500 1.1319 1.1319 0.7610 0.7610 1.0197 0.8108 0.3958
0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78102.32757104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94310265
PAW double counting = 82245.83249667 -81849.22902567
entropy T*S EENTRO = 0.08424166
eigenvalues EBANDS = -5238.15084402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92384769 eV
energy without entropy = -846.00808935 energy(sigma->0) = -845.95192825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1851330E-02 (-0.9265119E-03)
number of electron 560.0000006 magnetization
augmentation part 41.6798970 magnetization
Broyden mixing:
rms(total) = 0.58862E-01 rms(broyden)= 0.58294E-01
rms(prec ) = 0.68082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
2.6784 2.4133 0.6476 1.0767 1.0767 0.9077 0.9077 0.8008 0.6626 0.6626
0.3459 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78117.58193149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00476362
PAW double counting = 82196.15763513 -81799.52208526
entropy T*S EENTRO = 0.08274921
eigenvalues EBANDS = -5222.99058228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92569902 eV
energy without entropy = -846.00844823 energy(sigma->0) = -845.95328209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.1127710E-02 (-0.3844508E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6801586 magnetization
Broyden mixing:
rms(total) = 0.26421E-01 rms(broyden)= 0.26228E-01
rms(prec ) = 0.33195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.9446 2.5133 0.6956 1.1405 1.1405 0.9760 0.9760 0.9098 0.6942 0.6942
0.5897 0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78124.73171345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04684052
PAW double counting = 82165.08027198 -81768.43120243
entropy T*S EENTRO = 0.07107327
eigenvalues EBANDS = -5215.88359327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92457131 eV
energy without entropy = -845.99564458 energy(sigma->0) = -845.94826240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3733758E-02 (-0.2369916E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6806173 magnetization
Broyden mixing:
rms(total) = 0.25989E-01 rms(broyden)= 0.25938E-01
rms(prec ) = 0.29256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
3.0553 2.5399 0.7043 1.2827 1.2827 1.2341 1.0665 1.0665 0.6966 0.6966
0.6862 0.6862 0.3620 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78136.33149349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08290902
PAW double counting = 82146.08913023 -81749.42313732
entropy T*S EENTRO = 0.05991254
eigenvalues EBANDS = -5204.32937810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92830507 eV
energy without entropy = -845.98821761 energy(sigma->0) = -845.94827592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) :-0.3216443E-02 (-0.2592007E-03)
number of electron 560.0000006 magnetization
augmentation part 41.6819763 magnetization
Broyden mixing:
rms(total) = 0.21777E-01 rms(broyden)= 0.21757E-01
rms(prec ) = 0.24810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
3.1684 2.5568 1.5898 1.5898 0.7058 1.1319 1.1319 0.6911 0.6911 0.8767
0.8078 0.8078 0.6301 0.3625 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78143.13807175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09247906
PAW double counting = 82158.01549526 -81761.35136214
entropy T*S EENTRO = 0.05514192
eigenvalues EBANDS = -5197.52895592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93152151 eV
energy without entropy = -845.98666343 energy(sigma->0) = -845.94990215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.3764823E-02 (-0.2389843E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6803302 magnetization
Broyden mixing:
rms(total) = 0.18957E-01 rms(broyden)= 0.18863E-01
rms(prec ) = 0.21051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
3.5627 2.5591 1.7503 1.7503 1.8231 0.7065 1.0518 1.0518 0.9317 0.9317
0.6894 0.6894 0.6932 0.6932 0.3624 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78149.01678457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11345966
PAW double counting = 82180.77064871 -81784.11602833
entropy T*S EENTRO = 0.05119320
eigenvalues EBANDS = -5191.66152706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93528634 eV
energy without entropy = -845.98647953 energy(sigma->0) = -845.95235074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) :-0.5273704E-02 (-0.1812252E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6801939 magnetization
Broyden mixing:
rms(total) = 0.24013E-01 rms(broyden)= 0.23986E-01
rms(prec ) = 0.26779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
3.9311 2.5576 2.3035 2.3035 0.7067 1.2022 1.2022 1.0198 1.0198 0.6957
0.6957 0.8905 0.8088 0.8088 0.6930 0.3625 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78155.22009500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12303926
PAW double counting = 82203.98176873 -81807.33017056
entropy T*S EENTRO = 0.04987703
eigenvalues EBANDS = -5185.46873155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94056004 eV
energy without entropy = -845.99043707 energy(sigma->0) = -845.95718572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.4951542E-02 (-0.1701505E-03)
number of electron 560.0000006 magnetization
augmentation part 41.6797241 magnetization
Broyden mixing:
rms(total) = 0.23267E-01 rms(broyden)= 0.23243E-01
rms(prec ) = 0.27018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
3.6130 2.8765 2.8765 2.5428 0.7068 1.1737 1.1737 1.1378 1.1378 0.9578
0.8741 0.8741 0.6937 0.6937 0.7321 0.6875 0.3625 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78159.17710329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13186539
PAW double counting = 82200.91176898 -81804.26185532
entropy T*S EENTRO = 0.04981866
eigenvalues EBANDS = -5181.52375806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94551158 eV
energy without entropy = -845.99533024 energy(sigma->0) = -845.96211780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3746029E-02 (-0.5084927E-03)
number of electron 560.0000006 magnetization
augmentation part 41.6794283 magnetization
Broyden mixing:
rms(total) = 0.27647E-01 rms(broyden)= 0.27643E-01
rms(prec ) = 0.32550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
4.6065 2.6895 2.3528 2.3528 0.9233 0.7071 1.2937 1.2937 1.0566 1.0566
0.6953 0.6953 0.8520 0.8520 0.7871 0.7871 0.6528 0.3625 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78160.33389991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13143928
PAW double counting = 82203.84830725 -81807.19994277
entropy T*S EENTRO = 0.04932277
eigenvalues EBANDS = -5180.36823629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94925761 eV
energy without entropy = -845.99858039 energy(sigma->0) = -845.96569854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2558168E-02 (-0.3501851E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6796228 magnetization
Broyden mixing:
rms(total) = 0.27626E-01 rms(broyden)= 0.27622E-01
rms(prec ) = 0.31686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
4.7193 2.7365 2.4062 2.4062 1.1682 0.7070 1.2720 1.2720 1.0603 1.0603
0.8678 0.8678 0.6950 0.6950 0.7950 0.7950 0.6648 0.3625 0.3625 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78159.71508340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13347064
PAW double counting = 82203.95806885 -81807.31174261
entropy T*S EENTRO = 0.04935161
eigenvalues EBANDS = -5180.98451658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94669944 eV
energy without entropy = -845.99605105 energy(sigma->0) = -845.96314998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2992306E-03 (-0.5960691E-04)
number of electron 560.0000006 magnetization
augmentation part 41.6793305 magnetization
Broyden mixing:
rms(total) = 0.24728E-01 rms(broyden)= 0.24723E-01
rms(prec ) = 0.28628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
4.8925 2.9004 1.6571 2.3681 2.3681 0.7069 1.2817 1.2817 1.0651 1.0651
0.8844 0.8844 0.6947 0.6947 0.7964 0.7964 0.6521 0.3625 0.3625 0.3141
0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78159.82951181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13459161
PAW double counting = 82202.95018267 -81806.30458163
entropy T*S EENTRO = 0.04967821
eigenvalues EBANDS = -5180.87051131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94640021 eV
energy without entropy = -845.99607842 energy(sigma->0) = -845.96295962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.8929013E-03 (-0.1319821E-04)
number of electron 560.0000006 magnetization
augmentation part 41.6794021 magnetization
Broyden mixing:
rms(total) = 0.21966E-01 rms(broyden)= 0.21965E-01
rms(prec ) = 0.25704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
5.3501 4.2811 2.8559 2.1989 2.1989 0.7069 1.4146 1.4146 1.0677 1.0677
0.9338 0.9338 0.7844 0.7844 0.6744 0.6930 0.6930 0.6644 0.6644 0.3625
0.3625 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78159.62258966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13362371
PAW double counting = 82204.11500673 -81807.47011722
entropy T*S EENTRO = 0.04978805
eigenvalues EBANDS = -5181.07497097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94550731 eV
energy without entropy = -845.99529536 energy(sigma->0) = -845.96210333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4650
total energy-change (2. order) : 0.5208642E-02 (-0.2358085E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6796054 magnetization
Broyden mixing:
rms(total) = 0.12726E-01 rms(broyden)= 0.12697E-01
rms(prec ) = 0.14834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
5.3022 5.5707 2.9623 2.3836 1.9628 0.7069 1.4390 1.4390 1.0508 1.0508
0.9261 0.9261 0.7566 0.7566 0.6933 0.6933 0.8374 0.8011 0.6718 0.3625
0.3625 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.67395320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13742935
PAW double counting = 82208.13486084 -81811.49235966
entropy T*S EENTRO = 0.05197081
eigenvalues EBANDS = -5183.02199886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94029867 eV
energy without entropy = -845.99226948 energy(sigma->0) = -845.95762227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.6165505E-03 (-0.6854286E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6785979 magnetization
Broyden mixing:
rms(total) = 0.99157E-02 rms(broyden)= 0.98789E-02
rms(prec ) = 0.11522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
5.3161 5.7279 2.9542 2.3656 1.8894 0.7069 1.4724 1.4724 0.8266 0.8266
1.0494 1.0494 0.9391 0.9391 0.6936 0.6936 0.7935 0.7935 0.6473 0.3625
0.3625 0.4609 0.4609 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.25921149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13965296
PAW double counting = 82205.96536660 -81809.32492034
entropy T*S EENTRO = 0.05623533
eigenvalues EBANDS = -5183.44055724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93968212 eV
energy without entropy = -845.99591745 energy(sigma->0) = -845.95842723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2453480E-03 (-0.3131861E-03)
number of electron 560.0000005 magnetization
augmentation part 41.6786145 magnetization
Broyden mixing:
rms(total) = 0.75441E-02 rms(broyden)= 0.75372E-02
rms(prec ) = 0.92308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
5.3078 5.7345 2.9522 2.3641 1.8785 0.7069 1.4736 1.4736 0.8221 0.8221
1.0500 1.0500 0.9420 0.9420 0.6936 0.6936 0.7923 0.7923 0.6476 0.3625
0.3625 0.4467 0.4467 0.2875 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.28874202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13668532
PAW double counting = 82205.04947292 -81808.40751990
entropy T*S EENTRO = 0.05708236
eigenvalues EBANDS = -5183.41065820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93992747 eV
energy without entropy = -845.99700983 energy(sigma->0) = -845.95895492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3120464E-04 (-0.1033925E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6787641 magnetization
Broyden mixing:
rms(total) = 0.72978E-02 rms(broyden)= 0.72972E-02
rms(prec ) = 0.90045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
5.4118 5.6884 2.9731 2.3651 1.8835 0.7069 1.4772 1.4772 0.8174 0.8174
1.0545 1.0545 0.9304 0.9304 0.8073 0.8073 0.6935 0.6935 0.6497 0.5114
0.5114 0.3625 0.3625 0.4483 0.4483 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.30256689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13542485
PAW double counting = 82205.12373403 -81808.48138055
entropy T*S EENTRO = 0.05705339
eigenvalues EBANDS = -5183.39597555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93995867 eV
energy without entropy = -845.99701206 energy(sigma->0) = -845.95897647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.1012530E-03 (-0.2064108E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6787594 magnetization
Broyden mixing:
rms(total) = 0.69889E-02 rms(broyden)= 0.69877E-02
rms(prec ) = 0.88197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
6.4714 6.1960 2.8676 2.4712 2.0632 0.7069 1.5942 1.5942 1.4281 1.4281
1.0682 1.0682 0.9859 0.9043 0.9043 0.6939 0.6939 0.7005 0.7005 0.7070
0.7070 0.5744 0.5744 0.3625 0.3625 0.3758 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.16660631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13384880
PAW double counting = 82204.90447581 -81808.26210379
entropy T*S EENTRO = 0.05784240
eigenvalues EBANDS = -5183.53106639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93985742 eV
energy without entropy = -845.99769982 energy(sigma->0) = -845.95913822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.2382543E-02 (-0.1640608E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6791046 magnetization
Broyden mixing:
rms(total) = 0.21548E-01 rms(broyden)= 0.21465E-01
rms(prec ) = 0.26988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
6.3449 6.3499 2.8808 2.5030 2.1609 1.6805 1.6805 0.7069 1.3561 1.3561
1.0588 1.0588 0.9533 0.8728 0.8728 0.7184 0.7184 0.6944 0.6944 0.7711
0.6782 0.6243 0.6243 0.3625 0.3625 0.2320 0.3853 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78156.61498523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12920636
PAW double counting = 82202.41794569 -81805.77381373
entropy T*S EENTRO = 0.07474188
eigenvalues EBANDS = -5184.09432190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93747488 eV
energy without entropy = -846.01221676 energy(sigma->0) = -845.96238884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1014438E-02 (-0.6115169E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6796110 magnetization
Broyden mixing:
rms(total) = 0.16383E-01 rms(broyden)= 0.16380E-01
rms(prec ) = 0.20328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
6.3282 6.1010 2.7869 2.5486 2.1781 0.7069 1.5891 1.5891 1.3934 1.3934
0.4256 1.0433 1.0433 1.0332 0.8733 0.8733 0.7265 0.7265 0.6945 0.6945
0.7051 0.7051 0.6085 0.6085 0.3625 0.3625 0.3624 0.3496 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78156.72442233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12661733
PAW double counting = 82201.34862823 -81804.70419664
entropy T*S EENTRO = 0.06963744
eigenvalues EBANDS = -5183.97850541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93848931 eV
energy without entropy = -846.00812676 energy(sigma->0) = -845.96170180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.6043247E-03 ( 0.6950104E-06)
number of electron 560.0000005 magnetization
augmentation part 41.6795954 magnetization
Broyden mixing:
rms(total) = 0.13106E-01 rms(broyden)= 0.13098E-01
rms(prec ) = 0.16079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
6.6102 5.8351 2.7755 2.5877 2.2842 0.7069 1.5659 1.5659 1.3762 1.3762
0.5975 0.7709 0.7709 1.0563 1.0563 1.0004 0.8834 0.8834 0.6912 0.6912
0.6932 0.6932 0.6981 0.6981 0.6065 0.6065 0.3625 0.3625 0.3896 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78156.97673415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12826123
PAW double counting = 82201.62999377 -81804.98555571
entropy T*S EENTRO = 0.06594244
eigenvalues EBANDS = -5183.72475328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93909364 eV
energy without entropy = -846.00503607 energy(sigma->0) = -845.96107445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.3955725E-03 (-0.8826373E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6796458 magnetization
Broyden mixing:
rms(total) = 0.11334E-01 rms(broyden)= 0.11328E-01
rms(prec ) = 0.13981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
7.1022 5.6046 3.0012 2.6346 2.3193 1.6794 1.6794 0.7069 1.2769 1.2769
0.6881 1.1176 1.1176 1.1073 1.1073 0.7667 0.7667 0.6954 0.6954 0.8090
0.8090 0.8797 0.6944 0.6944 0.7640 0.7092 0.3625 0.3625 0.5247 0.3917
0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.20850844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12908499
PAW double counting = 82201.83869431 -81805.19394391
entropy T*S EENTRO = 0.06420468
eigenvalues EBANDS = -5183.49277288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93948921 eV
energy without entropy = -846.00369389 energy(sigma->0) = -845.96089077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.8704022E-03 (-0.6039065E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6795335 magnetization
Broyden mixing:
rms(total) = 0.65022E-02 rms(broyden)= 0.64739E-02
rms(prec ) = 0.82809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
7.6297 5.4796 3.6396 2.7352 2.4262 1.5721 1.5721 1.3133 1.3133 0.7068
0.7072 1.4434 1.0199 1.0199 1.0406 1.0406 0.7918 0.7918 0.8692 0.8692
0.6967 0.6967 0.7134 0.7134 0.7492 0.6892 0.6892 0.3625 0.3625 0.5450
0.3915 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.54256980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13141377
PAW double counting = 82204.26983411 -81807.62485998
entropy T*S EENTRO = 0.05880481
eigenvalues EBANDS = -5183.15673458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94035961 eV
energy without entropy = -845.99916443 energy(sigma->0) = -845.95996122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.4344599E-03 (-0.2883369E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6793807 magnetization
Broyden mixing:
rms(total) = 0.61225E-02 rms(broyden)= 0.61142E-02
rms(prec ) = 0.76916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
7.6653 5.4451 3.6515 2.7073 2.4646 1.5860 1.5860 1.3043 1.3043 0.7069
0.7104 1.4414 1.0263 1.0263 1.0438 1.0438 0.8048 0.8048 0.8580 0.8580
0.6976 0.6976 0.7157 0.7157 0.7356 0.6873 0.6873 0.3625 0.3625 0.5462
0.3915 0.3395 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.66335230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13161798
PAW double counting = 82204.96799558 -81808.32270356
entropy T*S EENTRO = 0.05667902
eigenvalues EBANDS = -5183.03478284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94079407 eV
energy without entropy = -845.99747309 energy(sigma->0) = -845.95968708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1377185E-03 (-0.2497024E-04)
number of electron 560.0000005 magnetization
augmentation part 41.6793921 magnetization
Broyden mixing:
rms(total) = 0.68998E-02 rms(broyden)= 0.68985E-02
rms(prec ) = 0.83899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
7.6475 5.4520 3.6724 2.7069 2.4575 1.5849 1.5849 1.3045 1.3045 0.7069
1.4769 0.7097 1.0082 1.0082 1.0461 1.0461 0.8077 0.8077 0.8526 0.8526
0.6977 0.6977 0.7186 0.7186 0.7398 0.6912 0.6912 0.3625 0.3625 0.5455
0.0954 0.3915 0.3395 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.72946469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13141614
PAW double counting = 82204.81792108 -81808.17256484
entropy T*S EENTRO = 0.05607870
eigenvalues EBANDS = -5182.96807024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94093179 eV
energy without entropy = -845.99701050 energy(sigma->0) = -845.95962469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) : 0.5081143E-05 (-0.4044895E-05)
number of electron 560.0000005 magnetization
augmentation part 41.6793921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.20658106
-Hartree energ DENC = -78157.71866439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13143972
PAW double counting = 82204.84122742 -81808.19586703
entropy T*S EENTRO = 0.05616030
eigenvalues EBANDS = -5182.97897478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94092671 eV
energy without entropy = -845.99708701 energy(sigma->0) = -845.95964681
--------------------------------------------------------------------------------------------------------
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 -90.0983 2 -90.1682 3 -89.9657 4 -89.9731 5 -89.7702
6 -90.1645 7 -90.0391 8 -89.9744 9 -90.1098 10 -89.5801
11 -89.9553 12 -90.1750 13 -90.1552 14 -89.9832 15 -90.2497
16 -90.1472 17 -90.9041 18 -89.9859 19 -90.1272 20 -90.1343
21 -90.1684 22 -90.0361 23 -90.0403 24 -90.3404 25 -89.9723
26 -90.2958 27 -90.1335 28 -90.9695 29 -90.5198 30 -90.2929
31 -90.4916 32 -75.5093 33 -76.0802 34 -76.0564 35 -75.7312
36 -76.5137 37 -75.8586 38 -76.0498 39 -75.4621 40 -76.0448
41 -75.9611 42 -76.0497 43 -75.3755 44 -76.0196 45 -76.0603
46 -76.0268 47 -76.4390 48 -75.5267 49 -75.7196 50 -76.0095
51 -75.7837 52 -76.5001 53 -75.9679 54 -76.0667 55 -75.9128
56 -76.0382 57 -76.0048 58 -76.0367 59 -76.0464 60 -75.9435
61 -75.9070 62 -76.2686 63 -75.5339 64 -76.2591 65 -76.0439
66 -76.6360 67 -76.5590 68 -76.1938 69 -76.0142 70 -76.3335
71 -76.0556 72 -76.0797 73 -76.0348 74 -76.2518 75 -76.0970
76 -76.4201 77 -76.1247 78 -76.0266 79 -75.5528 80 -75.8655
81 -76.0041 82 -76.2186 83 -76.5578 84 -76.0034 85 -76.0594
86 -76.6418 87 -76.0419 88 -76.2723 89 -76.0247 90 -76.1955
91 -76.0041 92 -75.7053 93 -76.0252 94 -75.4771 95 -76.0659
96 -76.1731 97 -76.0691 98 -76.1036 99 -75.6312 100 -75.3216
101 -77.6958 102 -38.9902 103 -40.7415 104 -39.0265 105 -40.7218
106 -39.0006 107 -40.7770 108 -39.0305 109 -40.7793 110 -40.1284
111 -40.0635 112 -40.3733 113 -39.9777 114 -39.7592 115 -39.6061
116 -41.2032 117 -40.7939
E-fermi : -2.0332 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.1170 2.00000
3 -21.6972 2.00000
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162 -5.1608 2.00000
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203 -4.1583 2.00000
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205 -4.1390 2.00000
206 -4.1218 2.00000
207 -4.0837 2.00000
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211 -3.9930 2.00000
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249 -3.1282 2.00000
250 -3.1114 2.00000
251 -3.0762 2.00000
252 -3.0590 2.00000
253 -3.0413 2.00000
254 -3.0240 2.00000
255 -3.0059 2.00000
256 -3.0021 2.00000
257 -2.9957 2.00000
258 -2.9587 2.00000
259 -2.9410 2.00000
260 -2.9313 2.00000
261 -2.9140 2.00000
262 -2.8779 2.00000
263 -2.8521 2.00000
264 -2.8263 2.00000
265 -2.7916 2.00000
266 -2.7685 2.00000
267 -2.7071 2.00002
268 -2.6976 2.00003
269 -2.6561 2.00010
270 -2.6257 2.00023
271 -2.6083 2.00037
272 -2.5922 2.00056
273 -2.5381 2.00207
274 -2.5250 2.00278
275 -2.4930 2.00542
276 -2.4402 2.01424
277 -2.3518 2.04677
278 -2.2260 2.04195
279 -2.2120 2.02075
280 -2.1448 1.80083
281 2.7245 -0.00000
282 3.0778 -0.00000
283 3.5739 0.00000
284 3.9534 0.00000
285 4.3317 0.00000
286 4.3538 0.00000
287 4.5283 0.00000
288 4.6409 0.00000
289 4.7379 0.00000
290 4.9053 0.00000
291 5.0065 0.00000
292 5.0556 0.00000
293 5.0966 0.00000
294 5.2661 0.00000
295 5.2803 0.00000
296 5.3426 0.00000
297 5.4147 0.00000
298 5.4451 0.00000
299 5.5076 0.00000
300 5.6295 0.00000
301 5.6357 0.00000
302 5.7146 0.00000
303 5.7980 0.00000
304 5.8848 0.00000
305 5.9188 0.00000
306 5.9532 0.00000
307 6.0104 0.00000
308 6.0630 0.00000
309 6.1392 0.00000
310 6.2023 0.00000
311 6.2134 0.00000
312 6.2449 0.00000
313 6.3541 0.00000
314 6.3962 0.00000
315 6.4302 0.00000
316 6.4644 0.00000
317 6.4793 0.00000
318 6.5382 0.00000
319 6.5539 0.00000
320 6.5795 0.00000
321 6.6225 0.00000
322 6.6300 0.00000
323 6.6335 0.00000
324 6.6979 0.00000
325 6.7126 0.00000
326 6.7279 0.00000
327 6.7841 0.00000
328 6.8236 0.00000
329 6.8440 0.00000
330 6.8778 0.00000
331 6.9196 0.00000
332 6.9444 0.00000
333 6.9484 0.00000
334 6.9974 0.00000
335 7.0472 0.00000
336 7.0731 0.00000
337 7.0961 0.00000
338 7.1048 0.00000
339 7.1284 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.1011 2.00000
3 -21.6208 2.00000
4 -21.5920 2.00000
5 -21.5418 2.00000
6 -21.4739 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57655.87393 57470.73426-68987.59015 -13.49568 342.46660 -119.07507
Hartree 67718.67563 67257.41744-56820.00887 34.08514 368.08454 -51.77212
E(xc) -2610.99495 -2609.41764 -2610.86227 0.74031 -0.20404 -0.43105
Local ************************117900.74917 -0.49831 -725.15097 136.62634
n-local -802.84499 -796.68560 -782.78612 -10.10068 -3.08772 0.15588
augment 336.17257 331.14711 330.14086 -0.04683 1.26941 2.06586
Kinetic 10544.40479 10463.10484 10446.17609 -1.94284 18.71557 32.50465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6052016 -25.1125357 -40.5841013 8.7411019 2.0933845 0.0744732
in kB -12.6799992 -18.0870938 -29.2303595 6.2957055 1.5077426 0.0536387
external PRESSURE = -19.9991509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.159E+03 -.388E+02 -.879E+03 -.173E+03 -.514E+00 0.883E+03 0.143E+02 0.394E+02 -.256E+01 0.343E-01 -.107E-01 -.119E+00
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.580E-02 0.178E-01 -.511E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.325E-02 0.853E-03 -.128E-01
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.515E-02 0.812E-02 -.669E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.366E-02 -.207E-02 -.138E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.249E-02 0.101E-01 -.565E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.596E-03 0.193E-03 -.116E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.169E-02 0.545E-02 -.582E-02
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.868E-03 -.121E-02 -.128E-01
-.322E+02 0.416E+02 -.290E+02 0.378E+02 -.449E+02 0.246E+02 -.559E+01 0.329E+01 0.432E+01 -.787E-02 0.568E-02 0.118E-01
0.456E+02 0.548E+02 -.945E+02 -.513E+02 -.595E+02 0.911E+02 0.574E+01 0.465E+01 0.341E+01 0.550E-02 0.296E-02 0.195E-02
0.479E+02 -.764E+02 -.144E+03 -.529E+02 0.829E+02 0.144E+03 0.504E+01 -.650E+01 0.655E+00 -.202E-02 -.621E-02 -.520E-02
-.242E+02 0.753E+02 -.160E+03 0.266E+02 -.830E+02 0.161E+03 -.241E+01 0.775E+01 -.350E+00 0.265E-02 0.383E-02 -.704E-02
0.360E+02 -.765E+00 -.194E+03 -.406E+02 -.211E+01 0.200E+03 0.472E+01 0.287E+01 -.605E+01 0.895E-02 0.606E-04 -.929E-02
-.921E+02 -.151E+02 -.144E+03 0.100E+03 0.167E+02 0.143E+03 -.800E+01 -.168E+01 0.798E+00 -.200E-01 -.319E-02 -.121E-01
-.266E+02 -.617E+02 -.179E+03 0.315E+02 0.656E+02 0.186E+03 -.443E+01 -.419E+01 -.591E+01 0.356E-02 -.633E-02 -.203E-01
0.534E+02 -.865E+02 -.111E+03 -.574E+02 0.920E+02 0.105E+03 0.314E+01 -.535E+01 0.526E+01 0.502E-02 -.942E-02 -.189E-01
-----------------------------------------------------------------------------------------------
-.106E+03 -.886E+02 0.870E+02 0.213E-13 -.639E-12 -.145E-11 0.106E+03 0.886E+02 -.910E+02 -.261E-01 0.108E+00 0.397E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.011636 0.132391 0.199157
3.61639 1.20186 7.19583 -0.069309 -0.050003 0.061191
2.94291 0.85718 14.25958 0.004461 -0.063540 0.049865
0.95336 3.86737 3.50655 -0.015321 -0.027630 0.106072
0.88511 3.71588 10.83686 -0.112095 0.466274 -0.575362
3.39957 3.60760 5.35624 -0.006526 0.011870 0.049716
3.34074 3.37332 12.56080 -0.059573 0.024287 0.056030
1.23036 6.14443 8.94875 -0.121797 -0.216568 0.361393
3.67381 6.07690 7.18436 -0.027602 0.001434 0.183520
3.23395 5.75568 14.45723 0.180495 -0.016871 0.092562
1.08088 8.72505 3.43409 -0.009272 0.000828 0.094113
0.83505 8.52989 10.86021 0.419446 -0.234090 0.078751
3.47900 8.48857 5.35309 -0.009354 -0.039233 0.059610
3.35486 8.16737 12.63610 -0.061827 0.061613 -0.151678
6.06295 1.68164 9.06016 0.024613 -0.034798 -0.089693
8.44711 0.95776 7.22042 0.089221 -0.012129 0.022986
7.90505 1.20795 14.46500 -0.005212 -0.005598 -0.032423
5.78885 3.58967 3.47989 0.042726 -0.029546 0.115929
5.82152 4.13223 10.79981 -0.305742 0.829770 -0.126193
8.22723 3.38064 5.37634 0.026731 0.042766 0.049935
8.14739 3.44722 12.55568 -0.093400 0.023368 0.000982
6.13485 6.60862 9.02305 -0.065005 -0.059696 0.232717
8.50944 5.88563 7.14719 0.085752 0.041077 0.158014
7.93627 6.40524 15.28097 0.167696 0.021704 -0.119035
5.86005 8.46696 3.45793 0.044261 0.005054 0.137513
5.72428 9.00627 10.85230 0.273180 -0.685828 0.633107
8.32562 8.27961 5.30484 0.005116 -0.001068 0.027801
8.17246 8.34484 12.76941 -0.061906 -0.040366 0.051656
9.39838 3.77936 15.24542 -0.062754 -0.001621 0.066945
5.25022 2.17287 15.23381 -0.042124 -0.099994 0.003941
5.51483 5.02154 16.55207 0.101521 0.197400 0.164241
0.67119 0.16173 2.42132 -0.002049 -0.005235 -0.021380
0.76780 0.29346 10.27278 -0.107451 0.000702 -0.068279
2.91128 2.35946 6.28834 0.002491 0.039024 -0.032071
2.93468 1.81188 12.92710 -0.009722 -0.079106 0.019007
1.47831 2.63152 2.52086 0.013458 0.023199 -0.037497
1.49556 2.70844 9.72226 -0.032139 -0.227942 -0.170525
4.04844 4.78404 6.27610 0.020530 -0.108407 -0.077091
3.46830 4.24994 13.92687 -0.023528 -0.050832 0.043439
4.50654 3.02370 4.31286 0.058052 -0.018669 -0.054727
4.34341 3.66693 11.26079 -0.386581 -0.670360 1.065679
2.14386 4.25717 4.55451 -0.072247 0.023489 -0.049401
1.90801 3.96223 12.03063 -0.002050 -0.007174 -0.010084
2.57870 0.69806 8.34730 0.055491 -0.007927 -0.082818
1.45795 0.69941 14.93085 0.141621 -0.029183 -0.101638
0.11021 1.42344 7.87481 -0.073742 0.011431 -0.091085
8.73471 2.25409 15.43332 0.018197 0.076524 -0.027630
0.46855 5.08377 2.57039 0.002246 0.006882 -0.019050
0.66453 5.14960 10.10374 -0.276095 0.197122 -0.514113
2.97805 7.24526 6.28421 -0.016448 0.084961 -0.078591
3.72400 6.70900 13.21815 -0.001001 -0.046695 -0.143920
1.58928 7.44464 2.49881 0.012349 -0.017770 -0.035130
1.37728 7.59736 9.65529 -0.043545 0.106327 -0.049996
4.08337 9.68223 6.28579 0.019389 -0.061835 -0.046317
3.65765 9.19881 13.85288 -0.097703 0.157631 0.114968
4.61780 7.90053 4.34818 0.044578 0.007211 -0.040790
4.25961 8.49336 11.33067 0.242406 0.049360 -0.212523
2.24916 9.12422 4.50229 -0.055746 0.025656 -0.044025
1.80193 8.40176 12.17183 0.055573 -0.015613 0.014498
2.67365 5.63953 8.39714 0.094841 0.024998 -0.137808
0.25361 6.27231 7.66067 -0.049379 0.060316 -0.148509
8.98489 5.24619 15.92121 0.032921 -0.021569 -0.055016
5.41072 9.63904 2.44869 0.007833 -0.005306 -0.036152
5.58200 0.79556 10.34351 0.089780 -0.020013 0.184930
7.93904 1.91280 6.00913 -0.032036 0.055019 -0.026750
7.63322 1.96427 13.02977 0.008446 -0.073879 0.102111
6.31234 2.32119 2.53686 -0.014743 0.008454 -0.033564
6.39338 3.17739 9.61049 0.086102 -0.087096 0.131323
8.53974 4.34863 6.64330 -0.020128 -0.122690 -0.106132
8.97407 4.17976 13.72357 0.043035 0.071582 0.082313
9.47558 3.22251 4.35528 0.086412 -0.020621 -0.066661
9.19630 3.19497 11.41241 1.132702 -0.347420 -1.845915
6.95325 3.96298 4.55802 -0.077828 0.016033 -0.053486
6.85718 4.25507 12.05063 0.035011 0.014827 -0.002733
7.36775 0.96360 8.43014 -0.062948 0.017249 0.016753
6.48605 1.04059 15.28809 0.012558 -0.039202 -0.035322
4.92637 1.82554 7.91693 0.039949 0.008020 0.020013
3.82186 1.44881 15.52013 -0.096588 0.006680 -0.188504
5.37401 4.77851 2.47698 -0.007165 0.017802 -0.057967
5.70209 5.65574 10.26315 -0.191770 0.087422 -0.397311
8.02405 6.79255 5.89061 -0.037972 0.072593 -0.065557
8.13635 7.00405 13.73277 -0.038727 -0.052620 0.128856
6.35244 7.18407 2.51896 0.011719 0.003143 -0.038184
6.29235 8.10836 9.62738 0.004048 0.091712 -0.121538
8.64195 9.21814 6.59683 0.004253 -0.059421 -0.051680
8.59965 9.53874 13.92905 -0.037323 0.115322 0.024164
9.57290 8.14634 4.28435 0.098073 -0.016702 -0.054783
9.10077 8.08767 11.38626 -0.827323 0.404900 1.831953
7.05564 8.87635 4.48975 -0.093774 0.043215 -0.073294
6.72935 8.83876 12.16309 0.090283 -0.015970 0.038112
7.53745 6.07474 8.42896 0.001614 -0.016705 -0.070774
6.49339 5.68467 15.37768 0.109856 0.015298 -0.248108
5.04257 6.65376 7.83014 -0.027999 0.016613 -0.113051
4.11557 5.81387 15.82880 0.455778 -0.161251 -0.236368
5.36058 3.40621 16.25862 0.038370 0.067156 0.076705
5.26741 2.63323 13.64604 -0.057887 -0.018192 0.043452
8.10761 7.61116 16.38539 -0.020377 0.042796 -0.003419
1.17624 3.57305 15.76777 0.059832 0.029579 0.021634
1.73753 6.32374 14.77611 -0.216462 0.044896 0.039518
6.54959 4.96903 17.92757 -0.135373 0.347975 -0.487415
4.31830 5.68026 18.02562 -0.078138 0.069256 0.792272
0.97890 1.10553 2.51757 -0.000374 -0.024708 -0.002094
1.91994 2.91559 1.70414 0.005101 -0.015756 0.015955
0.90863 5.97807 2.57133 0.002878 -0.005668 0.005198
2.02044 7.69333 1.66475 -0.003521 -0.011433 0.035146
5.74587 0.83143 2.53578 0.003561 -0.016688 -0.016339
6.68857 2.58671 1.68167 0.002779 -0.010341 0.017130
5.74850 5.70069 2.54215 0.012547 0.006567 0.004116
6.74205 7.43679 1.66582 0.009190 -0.018372 0.027706
5.98412 2.20506 13.12522 -0.012421 0.008915 -0.003940
0.78194 0.14143 14.49829 -0.036715 0.005123 0.016245
7.50207 8.36506 16.28094 0.075868 0.033631 0.015365
1.44608 2.63134 15.79622 0.002526 0.012881 -0.018934
1.19499 5.96348 15.50226 0.181639 -0.006064 -0.011528
7.49396 5.17032 17.80130 -0.078012 -0.093130 -0.207844
4.82079 6.17874 18.69151 0.438144 -0.339821 0.438918
3.95317 6.34978 17.40742 -0.857036 0.096638 -0.305483
-----------------------------------------------------------------------------------
total drift: 0.083009 0.052847 0.027135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9409267109 eV
energy without entropy= -845.9970870072 energy(sigma->0) = -845.95964681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.980 0.496 2.107
4 0.627 0.982 0.503 2.113
5 0.625 1.000 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.984 0.508 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.940 0.464 2.022
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.980 0.518 2.116
28 0.599 0.890 0.431 1.920
29 0.624 0.958 0.475 2.057
30 0.625 0.972 0.492 2.089
31 0.589 0.867 0.424 1.880
32 1.239 2.975 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.976 0.006 4.218
36 1.238 2.973 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.008 0.006 4.250
40 1.235 2.990 0.006 4.231
41 1.233 2.980 0.005 4.219
42 1.234 2.992 0.005 4.231
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.966 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.237 2.960 0.006 4.203
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.991 0.006 4.233
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 4.234
56 1.235 2.991 0.006 4.232
57 1.232 3.001 0.005 4.238
58 1.234 2.993 0.005 4.232
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.947 0.006 4.193
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.241
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.234
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.965 0.004 4.198
83 1.238 2.972 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.010 0.004 4.243
88 1.238 2.956 0.006 4.200
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.980 0.006 4.226
93 1.231 3.007 0.005 4.243
94 1.239 2.964 0.005 4.208
95 1.229 2.996 0.005 4.231
96 1.246 2.980 0.010 4.236
97 1.245 2.951 0.011 4.207
98 1.245 2.958 0.011 4.214
99 1.241 2.964 0.010 4.215
100 1.246 2.933 0.010 4.189
101 1.257 2.961 0.016 4.234
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.161
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.10 239.22 16.07 363.39
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): 1083.557
User time (sec): 848.966
System time (sec): 234.591
Elapsed time (sec): 1084.519
Maximum memory used (kb): 955028.
Average memory used (kb): N/A
Minor page faults: 359923
Major page faults: 0
Voluntary context switches: 30217