iterations/neb0_image05_iter13_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 2025.06.30 23:33:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.537- 43 1.64 39 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 0.325 0.594 0.617- 39 1.62 99 1.64 51 1.65 94 1.68
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 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 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 0.818 0.657 0.651- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.650- 78 1.62 95 1.62 96 1.65 76 1.67
31 0.578 0.508 0.706- 95 1.67 92 1.68 100 1.71 94 2.02
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 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 0.357 0.439 0.595- 10 1.62 7 1.64
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 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
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 0.377 0.687 0.562- 14 1.62 10 1.65
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 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.679- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.920 0.428 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 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.577 0.653- 24 1.64 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.408 0.607 0.680- 10 1.68 31 2.02
95 0.566 0.339 0.695- 30 1.62 31 1.67
96 0.542 0.270 0.584- 110 0.98 30 1.65
97 0.829 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.166 0.646 0.626- 114 0.98 10 1.64
100 0.685 0.487 0.764- 115 0.98 31 1.71
101 0.437 0.638 0.779- 116 0.97
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 0.615 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.613 0.660- 99 0.98
115 0.777 0.523 0.770- 100 0.98
116 0.502 0.603 0.807- 101 0.97
117 0.372 0.678 0.732-
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
0.303227610 0.088501140 0.609001120
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342972890 0.347485470 0.536575040
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.324980560 0.593752510 0.616794660
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343088080 0.839941470 0.538950810
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813682070 0.121519780 0.616700220
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835754180 0.353002080 0.535972080
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818041450 0.656810410 0.651343310
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838821360 0.855805840 0.544737940
0.964990380 0.387121860 0.650697920
0.543428070 0.214097670 0.649942610
0.578377330 0.508109670 0.706293680
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302642060 0.187106950 0.552351760
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356960030 0.438856990 0.595188530
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195690770 0.406663410 0.513764200
0.264636230 0.071637870 0.356300840
0.151516140 0.071800130 0.637398810
0.011309780 0.146078830 0.336132900
0.896507320 0.230293270 0.658169190
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376807370 0.687355980 0.562452360
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374908140 0.944042440 0.591568960
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184296560 0.865129240 0.519605080
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925463540 0.539423780 0.678700950
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783581390 0.200359250 0.555971720
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919923360 0.428415890 0.585926070
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703399880 0.436013400 0.514524590
0.756106810 0.098888730 0.359836870
0.668162060 0.097265820 0.650987190
0.505562790 0.187344010 0.337930610
0.393259660 0.149378110 0.662424190
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833065600 0.718374450 0.585571100
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886253600 0.977965840 0.593535470
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690808450 0.907037010 0.519234070
0.773522520 0.623413830 0.359786520
0.670003650 0.577320490 0.653005450
0.517488120 0.682834440 0.334225970
0.407537950 0.606814480 0.679744980
0.565545250 0.339462160 0.694709190
0.542098620 0.269896100 0.583580340
0.829243820 0.779526750 0.698786450
0.121169470 0.365959360 0.673166380
0.166085410 0.646292980 0.625852870
0.684950780 0.486768030 0.763566900
0.436979830 0.638109190 0.779071020
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
0.614676760 0.228225870 0.560290900
0.081767530 0.014796220 0.619046740
0.768012850 0.857596960 0.694862760
0.148283510 0.269287970 0.674644080
0.118374500 0.613319220 0.659884410
0.777460270 0.522673670 0.769687150
0.501800520 0.603139230 0.806742210
0.372093480 0.678026710 0.731799730
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
0.30322761 0.08850114 0.60900112
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34297289 0.34748547 0.53657504
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32498056 0.59375251 0.61679466
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34308808 0.83994147 0.53895081
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81368207 0.12151978 0.61670022
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83575418 0.35300208 0.53597208
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81804145 0.65681041 0.65134331
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83882136 0.85580584 0.54473794
0.96499038 0.38712186 0.65069792
0.54342807 0.21409767 0.64994261
0.57837733 0.50810967 0.70629368
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30264206 0.18710695 0.55235176
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35696003 0.43885699 0.59518853
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19569077 0.40666341 0.51376420
0.26463623 0.07163787 0.35630084
0.15151614 0.07180013 0.63739881
0.01130978 0.14607883 0.33613290
0.89650732 0.23029327 0.65816919
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37680737 0.68735598 0.56245236
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37490814 0.94404244 0.59156896
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18429656 0.86512924 0.51960508
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92546354 0.53942378 0.67870095
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78358139 0.20035925 0.55597172
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91992336 0.42841589 0.58592607
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70339988 0.43601340 0.51452459
0.75610681 0.09888873 0.35983687
0.66816206 0.09726582 0.65098719
0.50556279 0.18734401 0.33793061
0.39325966 0.14937811 0.66242419
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83306560 0.71837445 0.58557110
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88625360 0.97796584 0.59353547
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69080845 0.90703701 0.51923407
0.77352252 0.62341383 0.35978652
0.67000365 0.57732049 0.65300545
0.51748812 0.68283444 0.33422597
0.40753795 0.60681448 0.67974498
0.56554525 0.33946216 0.69470919
0.54209862 0.26989610 0.58358034
0.82924382 0.77952675 0.69878645
0.12116947 0.36595936 0.67316638
0.16608541 0.64629298 0.62585287
0.68495078 0.48676803 0.76356690
0.43697983 0.63810919 0.77907102
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
0.61467676 0.22822587 0.56029090
0.08176753 0.01479622 0.61904674
0.76801285 0.85759696 0.69486276
0.14828351 0.26928797 0.67464408
0.11837450 0.61331922 0.65988441
0.77746027 0.52267367 0.76968715
0.50180052 0.60313923 0.80674221
0.37209348 0.67802671 0.73179973
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95474686 0.86238343 14.26748336
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34203759 3.38600962 12.57070833
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.16671457 5.78571446 14.45006792
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34316004 8.18465846 12.62636711
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92877847 1.18412762 14.44785541
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14385617 3.43976523 12.55658238
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97125766 6.40017081 15.25946264
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17374375 8.33924596 12.76194614
9.40317506 3.77223928 15.24434265
5.29533701 2.08623621 15.22664749
5.63589378 4.95118322 16.54682232
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94904108 1.82323000 12.94032028
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47833276 4.27636294 13.94388642
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90687348 3.96265840 12.03630327
2.57870011 0.69806233 8.34730206
1.47642175 0.69964344 14.93277535
0.11020612 1.42343886 7.87481402
8.73585421 2.24405132 15.41937717
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67173159 6.69781662 13.17695391
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65322489 9.19905163 13.85908829
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79584466 8.43009616 12.17314154
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01801288 5.25631793 15.90038867
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63546781 1.95236465 13.02512755
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96402760 4.17462153 13.72688847
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85415352 4.24865409 12.05411745
7.36774671 0.96360343 8.43014304
6.51078492 0.94778928 15.25111957
4.92636561 1.82553998 7.91693019
3.83204797 1.45558810 15.51906195
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11765779 7.00007052 13.71857235
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63593868 9.52961209 13.90515906
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73145860 8.83845888 12.16444964
7.53745096 6.07474385 8.42896346
6.52872997 5.62559560 15.29840272
5.04256984 6.65375729 7.83013907
3.97118020 5.91299447 15.92484787
5.51085389 3.30782791 16.27542460
5.28238242 2.62995397 13.67193346
8.08041714 7.59595810 16.37094534
1.18071409 3.56602511 15.77072654
1.61838938 6.29768561 14.66228077
6.67437958 4.74322345 17.88860099
4.25807130 6.21794014 18.25182655
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
5.98960705 2.22390591 13.12631591
0.79676898 0.14417910 14.50282893
7.48376297 8.35669921 16.27902239
1.44492197 2.62402815 15.80534562
1.15347901 5.97637874 15.45956079
7.57582166 5.09309950 18.03198425
4.88970484 5.87718166 18.90009834
3.62579794 6.60690923 17.14436990
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224949E+04 (-0.2384771E+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 = 45940.93316175
-Hartree energ DENC = -76070.34880752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.86587320
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02993233
eigenvalues EBANDS = -1917.59132220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.94875396 eV
energy without entropy = 4224.91882163 energy(sigma->0) = 4224.93877651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4649849E+04 (-0.4554096E+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 = 45940.93316175
-Hartree energ DENC = -76070.34880752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.86587320
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00700867
eigenvalues EBANDS = -6567.41727592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.90012342 eV
energy without entropy = -424.90713209 energy(sigma->0) = -424.90245965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145350E+03 (-0.5122119E+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 = 45940.93316175
-Hartree energ DENC = -76070.34880752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.86587320
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02521834
eigenvalues EBANDS = -7081.97046354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.43510137 eV
energy without entropy = -939.46031971 energy(sigma->0) = -939.44350748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1239437E+02 (-0.1234820E+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 = 45940.93316175
-Hartree energ DENC = -76070.34880752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.86587320
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02539124
eigenvalues EBANDS = -7094.36500344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.82946837 eV
energy without entropy = -951.85485961 energy(sigma->0) = -951.83793212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4034634E+00 (-0.4029514E+00)
number of electron 560.0000304 magnetization
augmentation part 51.8612275 magnetization
Broyden mixing:
rms(total) = 0.80956E+01 rms(broyden)= 0.80900E+01
rms(prec ) = 0.84095E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -76070.34880752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.86587320
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02543807
eigenvalues EBANDS = -7094.76851371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.23293181 eV
energy without entropy = -952.25836988 energy(sigma->0) = -952.24141117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081753E+03 (-0.4726755E+02)
number of electron 560.0000254 magnetization
augmentation part 42.1453452 magnetization
Broyden mixing:
rms(total) = 0.37445E+01 rms(broyden)= 0.37421E+01
rms(prec ) = 0.37771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
1.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77377.54586207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.65478474
PAW double counting = 45705.68453370 -45308.97094434
entropy T*S EENTRO = 0.01860436
eigenvalues EBANDS = -5739.54911241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.05766327 eV
energy without entropy = -844.07626763 energy(sigma->0) = -844.06386472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4243488E+00 (-0.1437038E+01)
number of electron 560.0000254 magnetization
augmentation part 41.5136015 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14582E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.2718 1.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77581.31917253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.20503942
PAW double counting = 64945.43889466 -64548.27338330
entropy T*S EENTRO = 0.02067172
eigenvalues EBANDS = -5546.35569720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.63331449 eV
energy without entropy = -843.65398621 energy(sigma->0) = -843.64020506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3249259E+00 (-0.9355728E-01)
number of electron 560.0000255 magnetization
augmentation part 41.7061872 magnetization
Broyden mixing:
rms(total) = 0.59859E+00 rms(broyden)= 0.59857E+00
rms(prec ) = 0.61581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
1.0827 1.0827 2.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77682.21629779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.17683448
PAW double counting = 74848.91087858 -74451.83000076
entropy T*S EENTRO = 0.01719759
eigenvalues EBANDS = -5449.01733345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.30838862 eV
energy without entropy = -843.32558621 energy(sigma->0) = -843.31412115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4054957E-01 (-0.4101948E-01)
number of electron 560.0000254 magnetization
augmentation part 41.6408972 magnetization
Broyden mixing:
rms(total) = 0.87208E-01 rms(broyden)= 0.87162E-01
rms(prec ) = 0.98201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5100 1.0361 1.0361 1.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77808.97280219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.92848840
PAW double counting = 82647.27791969 -82250.73653799
entropy T*S EENTRO = 0.01517020
eigenvalues EBANDS = -5327.43040989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26783905 eV
energy without entropy = -843.28300925 energy(sigma->0) = -843.27289578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1559436E-02 (-0.6916744E-02)
number of electron 560.0000254 magnetization
augmentation part 41.5981489 magnetization
Broyden mixing:
rms(total) = 0.56995E-01 rms(broyden)= 0.56963E-01
rms(prec ) = 0.66024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
2.5570 1.6859 1.0240 1.0240 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77834.30437414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.48921721
PAW double counting = 82179.29356005 -81782.72320429
entropy T*S EENTRO = 0.01545560
eigenvalues EBANDS = -5302.69038565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26939849 eV
energy without entropy = -843.28485409 energy(sigma->0) = -843.27455035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3046160E-02 (-0.7028186E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6101768 magnetization
Broyden mixing:
rms(total) = 0.32292E-01 rms(broyden)= 0.32288E-01
rms(prec ) = 0.41926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.4926 2.2819 1.0230 1.0230 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77847.15728062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.63009520
PAW double counting = 81999.42701041 -81602.77648061
entropy T*S EENTRO = 0.01515918
eigenvalues EBANDS = -5290.05518862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26635233 eV
energy without entropy = -843.28151150 energy(sigma->0) = -843.27140539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2621182E-02 (-0.6827929E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6109103 magnetization
Broyden mixing:
rms(total) = 0.11890E-01 rms(broyden)= 0.11877E-01
rms(prec ) = 0.21670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.8912 2.5068 1.1374 1.1374 0.8953 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77865.88302487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77179265
PAW double counting = 81681.38091986 -81284.66411869
entropy T*S EENTRO = 0.01496421
eigenvalues EBANDS = -5271.53459704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26373114 eV
energy without entropy = -843.27869535 energy(sigma->0) = -843.26871921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7455203E-03 (-0.3617861E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6155401 magnetization
Broyden mixing:
rms(total) = 0.12937E-01 rms(broyden)= 0.12932E-01
rms(prec ) = 0.17976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
3.0461 2.5389 1.1471 1.1471 1.1376 1.1376 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77879.28097895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.84921194
PAW double counting = 81603.36970034 -81206.60990988
entropy T*S EENTRO = 0.01493914
eigenvalues EBANDS = -5258.25777200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26447666 eV
energy without entropy = -843.27941580 energy(sigma->0) = -843.26945638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2888454E-02 (-0.2545666E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6141827 magnetization
Broyden mixing:
rms(total) = 0.88424E-02 rms(broyden)= 0.88337E-02
rms(prec ) = 0.12354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
3.6037 2.4665 2.4665 1.1010 1.1010 1.0147 1.0147 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77888.35709643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.88585214
PAW double counting = 81641.87222749 -81245.10973956
entropy T*S EENTRO = 0.01504451
eigenvalues EBANDS = -5249.22398601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.26736512 eV
energy without entropy = -843.28240963 energy(sigma->0) = -843.27237995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4991114E-02 (-0.1225779E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6138724 magnetization
Broyden mixing:
rms(total) = 0.37514E-02 rms(broyden)= 0.37451E-02
rms(prec ) = 0.53890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
4.8662 2.7905 2.4717 1.0654 1.0654 1.1086 1.1086 0.9130 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77899.81536172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.91969364
PAW double counting = 81741.11302754 -81344.35319153
entropy T*S EENTRO = 0.01511953
eigenvalues EBANDS = -5237.80197643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27235623 eV
energy without entropy = -843.28747577 energy(sigma->0) = -843.27739608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2021051E-02 (-0.5579849E-04)
number of electron 560.0000254 magnetization
augmentation part 41.6115893 magnetization
Broyden mixing:
rms(total) = 0.33497E-02 rms(broyden)= 0.33476E-02
rms(prec ) = 0.40398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
5.2351 2.7651 2.4757 1.0455 1.0455 1.0871 1.0871 0.9953 0.8637 0.8608
0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77904.01470307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.93173371
PAW double counting = 81741.46122201 -81344.70721424
entropy T*S EENTRO = 0.01514680
eigenvalues EBANDS = -5233.61089523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27437728 eV
energy without entropy = -843.28952408 energy(sigma->0) = -843.27942622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.8182473E-03 (-0.7871603E-05)
number of electron 560.0000254 magnetization
augmentation part 41.6119869 magnetization
Broyden mixing:
rms(total) = 0.21582E-02 rms(broyden)= 0.21575E-02
rms(prec ) = 0.27263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
5.7058 2.8388 2.4858 1.4660 1.4660 1.1264 1.1264 0.9125 0.9396 0.9396
0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77904.88933644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92882444
PAW double counting = 81732.33171213 -81335.57666966
entropy T*S EENTRO = 0.01516626
eigenvalues EBANDS = -5232.73522500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27519553 eV
energy without entropy = -843.29036179 energy(sigma->0) = -843.28025095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.9963286E-03 (-0.5184252E-05)
number of electron 560.0000254 magnetization
augmentation part 41.6120475 magnetization
Broyden mixing:
rms(total) = 0.13271E-02 rms(broyden)= 0.13264E-02
rms(prec ) = 0.16560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8345
6.8607 3.0743 2.4791 2.3115 0.9499 0.9499 1.1711 1.1711 1.0125 1.0125
1.0697 0.9405 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77905.76995269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92474437
PAW double counting = 81726.71593620 -81329.96241752
entropy T*S EENTRO = 0.01518778
eigenvalues EBANDS = -5231.85002274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27619186 eV
energy without entropy = -843.29137964 energy(sigma->0) = -843.28125445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.4797820E-03 (-0.2666647E-05)
number of electron 560.0000254 magnetization
augmentation part 41.6122502 magnetization
Broyden mixing:
rms(total) = 0.10055E-02 rms(broyden)= 0.10052E-02
rms(prec ) = 0.11521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
7.1939 3.1957 2.5461 2.4319 1.2268 1.2268 1.0097 1.0097 1.0433 1.0433
1.0018 1.0018 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77906.27974178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92205743
PAW double counting = 81719.14968385 -81322.39638942
entropy T*S EENTRO = 0.01519429
eigenvalues EBANDS = -5231.33780873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27667164 eV
energy without entropy = -843.29186593 energy(sigma->0) = -843.28173640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.1309529E-03 (-0.2338035E-05)
number of electron 560.0000254 magnetization
augmentation part 41.6122420 magnetization
Broyden mixing:
rms(total) = 0.64638E-03 rms(broyden)= 0.64567E-03
rms(prec ) = 0.73491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
7.4643 3.3465 2.7214 2.4481 1.1245 1.1245 1.2290 1.2290 1.1044 1.1044
0.9153 0.9243 0.9243 0.9427 0.9427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77906.36697936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92290434
PAW double counting = 81718.28016569 -81321.52666533
entropy T*S EENTRO = 0.01519096
eigenvalues EBANDS = -5231.25175163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27680259 eV
energy without entropy = -843.29199356 energy(sigma->0) = -843.28186625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6677644E-04 (-0.5413951E-06)
number of electron 560.0000254 magnetization
augmentation part 41.6122922 magnetization
Broyden mixing:
rms(total) = 0.35916E-03 rms(broyden)= 0.35900E-03
rms(prec ) = 0.41735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.8041 3.8746 2.7468 2.4555 1.5254 1.5254 1.0685 1.0685 1.0191 1.0191
1.1278 1.0823 1.0823 0.8690 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77906.38223581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92280646
PAW double counting = 81717.51991011 -81320.76570724
entropy T*S EENTRO = 0.01519404
eigenvalues EBANDS = -5231.23716968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27686937 eV
energy without entropy = -843.29206341 energy(sigma->0) = -843.28193405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3760099E-04 (-0.5675308E-06)
number of electron 560.0000254 magnetization
augmentation part 41.6122438 magnetization
Broyden mixing:
rms(total) = 0.30790E-03 rms(broyden)= 0.30764E-03
rms(prec ) = 0.33646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8862
8.0016 4.2886 2.8025 2.4593 1.7929 1.3775 1.3775 1.1158 1.1158 0.9717
0.9717 1.0169 1.0169 1.0537 0.9264 0.8886 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77906.42554777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92365440
PAW double counting = 81718.60578985 -81321.85129968
entropy T*S EENTRO = 0.01519511
eigenvalues EBANDS = -5231.19503162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27690697 eV
energy without entropy = -843.29210208 energy(sigma->0) = -843.28197201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6688853E-05 (-0.1971826E-06)
number of electron 560.0000254 magnetization
augmentation part 41.6122438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.93316175
-Hartree energ DENC = -77906.42879993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92405894
PAW double counting = 81719.12389804 -81322.36934822
entropy T*S EENTRO = 0.01519608
eigenvalues EBANDS = -5231.19225131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.27691366 eV
energy without entropy = -843.29210974 energy(sigma->0) = -843.28197902
--------------------------------------------------------------------------------------------------------
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 -90.2553 2 -90.2721 3 -90.1672 4 -89.9742 5 -90.0184
6 -90.2179 7 -90.3546 8 -90.1474 9 -90.2179 10 -90.0217
11 -89.9495 12 -90.3559 13 -90.2062 14 -90.1988 15 -90.3984
16 -90.2517 17 -91.0946 18 -89.9870 19 -90.3186 20 -90.1883
21 -90.3620 22 -90.1895 23 -90.1488 24 -90.5557 25 -89.9681
26 -90.4942 27 -90.1840 28 -91.1125 29 -90.7159 30 -90.5138
31 -91.2283 32 -75.4741 33 -76.2399 34 -76.1361 35 -75.9807
36 -76.4871 37 -76.0659 38 -76.1301 39 -75.7946 40 -76.0695
41 -76.1893 42 -76.0778 43 -75.7039 44 -76.1549 45 -76.2651
46 -76.1571 47 -76.6304 48 -75.5016 49 -75.9444 50 -76.0900
51 -75.9964 52 -76.4623 53 -76.1642 54 -76.1444 55 -76.1625
56 -76.0587 57 -76.2400 58 -76.0591 59 -76.2861 60 -76.0877
61 -76.0456 62 -76.4211 63 -75.5021 64 -76.4329 65 -76.1184
66 -76.8316 67 -76.5354 68 -76.3626 69 -76.1011 70 -76.4995
71 -76.0801 72 -76.2848 73 -76.0629 74 -76.4530 75 -76.2274
76 -76.7156 77 -76.2494 78 -76.3061 79 -75.5276 80 -76.0452
81 -76.0777 82 -76.4380 83 -76.5245 84 -76.1750 85 -76.1426
86 -76.8442 87 -76.0586 88 -76.4523 89 -76.0466 90 -76.3824
91 -76.1396 92 -76.0708 93 -76.1524 94 -76.1522 95 -76.2951
96 -76.3850 97 -76.2280 98 -76.2666 99 -75.9171 100 -75.7345
101 -74.6251 102 -38.9617 103 -40.7035 104 -38.9996 105 -40.6679
106 -38.9726 107 -40.7438 108 -39.0034 109 -40.7330 110 -40.3751
111 -40.2688 112 -40.4935 113 -40.1439 114 -39.9757 115 -40.0137
116 -39.3418 117 -38.0439
E-fermi : -1.2385 XC(G=0): -6.1540 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.7453 2.00000
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206 -4.2258 2.00000
207 -4.1915 2.00000
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210 -4.1500 2.00000
211 -4.1130 2.00000
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250 -3.2186 2.00000
251 -3.2022 2.00000
252 -3.1647 2.00000
253 -3.1459 2.00000
254 -3.1221 2.00000
255 -3.0956 2.00000
256 -3.0746 2.00000
257 -3.0614 2.00000
258 -3.0373 2.00000
259 -3.0240 2.00000
260 -2.9993 2.00000
261 -2.9891 2.00000
262 -2.9724 2.00000
263 -2.9663 2.00000
264 -2.9503 2.00000
265 -2.8861 2.00000
266 -2.8397 2.00000
267 -2.8252 2.00000
268 -2.8066 2.00000
269 -2.7742 2.00000
270 -2.7279 2.00000
271 -2.7114 2.00000
272 -2.6628 2.00000
273 -2.6324 2.00000
274 -2.6179 2.00000
275 -2.5874 2.00000
276 -2.5192 2.00000
277 -2.4473 2.00000
278 -2.4350 2.00000
279 -1.6579 2.01156
280 -1.4020 1.98855
281 2.2561 -0.00000
282 2.9996 -0.00000
283 3.1399 -0.00000
284 3.6935 -0.00000
285 3.8500 -0.00000
286 4.4081 0.00000
287 4.4238 0.00000
288 4.4360 0.00000
289 4.5870 0.00000
290 4.6505 0.00000
291 4.7359 0.00000
292 4.8767 0.00000
293 5.0416 0.00000
294 5.1309 0.00000
295 5.2178 0.00000
296 5.2456 0.00000
297 5.3193 0.00000
298 5.3587 0.00000
299 5.4423 0.00000
300 5.4781 0.00000
301 5.4872 0.00000
302 5.5519 0.00000
303 5.6937 0.00000
304 5.7365 0.00000
305 5.8107 0.00000
306 5.8581 0.00000
307 5.9155 0.00000
308 5.9825 0.00000
309 6.0672 0.00000
310 6.0740 0.00000
311 6.1682 0.00000
312 6.1838 0.00000
313 6.2345 0.00000
314 6.2401 0.00000
315 6.2960 0.00000
316 6.3282 0.00000
317 6.3625 0.00000
318 6.3832 0.00000
319 6.4130 0.00000
320 6.4410 0.00000
321 6.4747 0.00000
322 6.5452 0.00000
323 6.5704 0.00000
324 6.6066 0.00000
325 6.6372 0.00000
326 6.6452 0.00000
327 6.7099 0.00000
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330 6.7981 0.00000
331 6.8224 0.00000
332 6.8343 0.00000
333 6.8545 0.00000
334 6.8778 0.00000
335 6.9153 0.00000
336 6.9437 0.00000
337 6.9551 0.00000
338 6.9946 0.00000
339 7.0816 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8307 2.00000
3 -21.7397 2.00000
4 -21.6490 2.00000
5 -21.5426 2.00000
6 -21.5232 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
19.204 26.798 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.798 37.400 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.012 0.076 -0.082 -0.006 -0.033
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0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
-0.006 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ 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 57499.53170 57537.65916-69096.44623 -29.61371 326.55641 -112.82658
Hartree 67518.43993 67251.32305-56863.32699 19.09576 376.65472 -78.43979
E(xc) -2608.73586 -2607.19783 -2608.44282 0.63314 -0.19577 -0.14455
Local ************************118056.20086 24.76268 -724.01770 164.31002
n-local -801.00271 -793.40997 -780.04690 -10.50558 -4.06321 -0.45495
augment 335.70214 331.17701 329.56849 0.61882 1.63582 1.77014
Kinetic 10529.78935 10459.68281 10430.60358 7.86602 24.47607 24.14524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.4047499 -30.9402500 -48.2928137 12.8571365 1.0463347 -1.6404767
in kB -18.2975587 -22.2844563 -34.7824952 9.2602450 0.7536138 -1.1815396
external PRESSURE = -25.1215034 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
-----------------------------------------------------------------------------------------------
0.454E+01 0.107E+02 0.738E+02 -.409E+01 -.995E+01 -.736E+02 -.444E+00 -.722E+00 -.683E-01 0.240E-04 0.180E-04 -.251E-03
0.227E+01 0.771E+01 0.231E+03 -.243E+01 -.750E+01 -.231E+03 0.854E-01 -.264E+00 -.344E+00 -.466E-04 -.646E-04 0.173E-03
0.419E+02 0.546E+02 -.456E+03 -.418E+02 -.557E+02 0.456E+03 -.170E+00 0.101E+01 -.361E+00 0.632E-04 -.193E-03 -.259E-03
0.230E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.510E+03 0.320E+00 -.269E+01 0.144E+01 0.356E-03 -.482E-03 0.719E-03
0.172E+02 -.705E+00 -.760E+02 -.145E+02 0.182E+01 0.766E+02 -.285E+01 -.657E+00 -.121E+01 -.163E-03 -.143E-03 -.594E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.101E+00 -.376E+03 -.193E+00 -.162E+00 0.259E+00 -.229E-03 0.117E-04 0.623E-03
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0.138E+02 -.600E+02 -.461E+03 -.156E+02 0.594E+02 0.460E+03 0.194E+01 0.669E+00 0.132E+01 0.287E-03 0.209E-03 0.910E-03
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0.897E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.446E+01 0.204E+02 0.328E-03 -.890E-04 0.128E-02
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0.686E+02 -.478E+02 0.909E+03 -.900E+02 0.412E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 0.159E-03 0.142E-03 0.958E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.125E-03 0.228E-03 0.150E-03
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.313E-04 -.207E-03 0.297E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.128E-03 0.283E-03 0.252E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.351E-04 0.275E-04 0.299E-03
-.311E+02 0.390E+02 -.273E+02 0.368E+02 -.421E+02 0.227E+02 -.559E+01 0.316E+01 0.456E+01 -.110E-03 0.756E-04 0.102E-03
0.456E+02 0.542E+02 -.955E+02 -.514E+02 -.588E+02 0.922E+02 0.577E+01 0.463E+01 0.339E+01 -.429E-04 0.417E-05 -.524E-04
0.480E+02 -.753E+02 -.146E+03 -.530E+02 0.819E+02 0.145E+03 0.503E+01 -.661E+01 0.533E+00 -.218E-03 0.123E-03 -.185E-05
-.253E+02 0.749E+02 -.162E+03 0.277E+02 -.827E+02 0.162E+03 -.238E+01 0.780E+01 -.408E+00 0.297E-04 -.793E-04 0.142E-03
0.275E+02 -.348E+01 -.199E+03 -.316E+02 0.970E+00 0.205E+03 0.405E+01 0.255E+01 -.659E+01 -.599E-04 -.887E-04 0.299E-03
-.861E+02 -.272E+02 -.157E+03 0.931E+02 0.301E+02 0.158E+03 -.750E+01 -.270E+01 -.142E+01 0.130E-03 0.918E-05 0.718E-04
-.392E+02 0.155E+02 -.169E+03 0.446E+02 -.181E+02 0.175E+03 -.533E+01 0.298E+01 -.549E+01 -.943E-04 -.385E-04 -.465E-04
0.442E+02 -.524E+02 -.133E+03 -.427E+02 0.510E+02 0.133E+03 0.111E+01 -.102E+01 0.403E+00 0.167E-04 -.926E-04 0.248E-04
-----------------------------------------------------------------------------------------------
-.959E+02 -.762E+02 0.602E+02 0.753E-12 -.213E-13 -.455E-12 0.960E+02 0.762E+02 -.602E+02 0.579E-03 -.268E-02 0.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.002441 0.070789 0.119969
3.61639 1.20186 7.19583 -0.066431 -0.053431 -0.034387
2.95475 0.86238 14.26748 -0.098440 -0.069455 -0.118124
0.95336 3.86737 3.50655 -0.008996 -0.027228 0.015446
0.88511 3.71588 10.83686 -0.146317 0.453338 -0.574213
3.39957 3.60760 5.35624 -0.010054 0.012318 -0.045015
3.34204 3.38601 12.57071 0.059457 0.099269 0.145792
1.23036 6.14443 8.94875 -0.099020 -0.210877 0.247191
3.67381 6.07690 7.18436 -0.024539 0.001233 0.080155
3.16671 5.78571 14.45007 0.116018 0.051328 0.131527
1.08088 8.72505 3.43409 0.002314 -0.008820 -0.002003
0.83505 8.52989 10.86021 0.268270 -0.130113 -0.050216
3.47900 8.48857 5.35309 -0.011169 -0.034353 -0.037924
3.34316 8.18466 12.62637 0.056085 -0.138504 0.043453
6.06295 1.68164 9.06016 0.028801 -0.048148 -0.167582
8.44711 0.95776 7.22042 0.073980 -0.022934 -0.067765
7.92878 1.18413 14.44786 0.069224 0.002211 -0.039233
5.78885 3.58967 3.47989 0.043488 -0.028171 0.024516
5.82152 4.13223 10.79981 -0.256175 0.843198 -0.175639
8.22723 3.38064 5.37634 0.024061 0.047074 -0.047053
8.14386 3.43977 12.55658 -0.025220 0.017918 -0.006751
6.13485 6.60862 9.02305 -0.059076 -0.066761 0.151702
8.50944 5.88563 7.14719 0.058766 0.029404 0.058588
7.97126 6.40017 15.25946 -0.378124 -0.158428 -0.017741
5.86005 8.46696 3.45793 0.044534 0.000388 0.038614
5.72428 9.00627 10.85230 0.349942 -0.660085 0.613511
8.32562 8.27961 5.30484 0.003554 0.010610 -0.069615
8.17374 8.33925 12.76195 -0.000670 0.020226 0.008559
9.40318 3.77224 15.24434 -0.019765 0.024996 0.047262
5.29534 2.08624 15.22665 -0.043761 0.607799 0.377063
5.63589 4.95118 16.54682 0.073995 0.629891 0.412908
0.67119 0.16173 2.42132 -0.009288 -0.013903 0.002992
0.76780 0.29346 10.27278 -0.118517 0.021982 -0.094125
2.91128 2.35946 6.28834 0.003136 0.017415 0.015775
2.94904 1.82323 12.94032 -0.009709 -0.009714 -0.010101
1.47831 2.63152 2.52086 0.008996 0.034397 -0.005484
1.49556 2.70844 9.72226 -0.021689 -0.159005 -0.093584
4.04844 4.78404 6.27610 0.022754 -0.083068 -0.027089
3.47833 4.27636 13.94389 0.041648 0.034318 0.103517
4.50654 3.02370 4.31286 0.036527 -0.021065 -0.008401
4.34341 3.66693 11.26079 -0.497075 -0.681132 1.261527
2.14386 4.25717 4.55451 -0.047497 0.022499 -0.000472
1.90687 3.96266 12.03630 0.024628 0.014846 0.018869
2.57870 0.69806 8.34730 0.033651 -0.003260 -0.035630
1.47642 0.69964 14.93278 -0.077688 -0.016983 -0.008998
0.11021 1.42344 7.87481 -0.041781 0.024673 -0.045038
8.73585 2.24405 15.41938 -0.002274 0.030967 0.012555
0.46855 5.08377 2.57039 -0.004324 -0.008015 0.009245
0.66453 5.14960 10.10374 -0.254401 0.155711 -0.446715
2.97805 7.24526 6.28421 -0.016188 0.058659 -0.026575
3.67173 6.69782 13.17695 0.022414 0.070475 0.181863
1.58928 7.44464 2.49881 0.005313 -0.006760 0.001928
1.37728 7.59736 9.65529 -0.027332 0.115891 0.025400
4.08337 9.68223 6.28579 0.020801 -0.037729 0.002505
3.65322 9.19905 13.85909 -0.000715 -0.004669 -0.011187
4.61780 7.90053 4.34818 0.021702 0.003113 0.008784
4.25961 8.49336 11.33067 0.272842 0.113775 -0.263310
2.24916 9.12422 4.50229 -0.030419 0.025906 0.008471
1.79584 8.43010 12.17314 0.004657 -0.006192 0.008317
2.67365 5.63953 8.39714 0.063394 0.021884 -0.082953
0.25361 6.27231 7.66067 -0.016961 0.061872 -0.088829
9.01801 5.25632 15.90039 0.046233 -0.044297 0.073337
5.41072 9.63904 2.44869 0.007482 -0.013332 -0.003797
5.58200 0.79556 10.34351 0.082268 -0.039933 0.221225
7.93904 1.91280 6.00913 -0.028174 0.034137 0.019306
7.63547 1.95236 13.02513 0.019037 -0.030571 0.018132
6.31234 2.32119 2.53686 -0.016042 0.019647 -0.003784
6.39338 3.17739 9.61049 0.076495 -0.065236 0.166361
8.53974 4.34863 6.64330 -0.012270 -0.097142 -0.054287
8.96403 4.17462 13.72689 0.049171 0.026096 0.002246
9.47558 3.22251 4.35528 0.061967 -0.027896 -0.019358
9.19630 3.19497 11.41241 1.132344 -0.324165 -1.797290
6.95325 3.96298 4.55802 -0.052781 0.015318 -0.004244
6.85415 4.24865 12.05412 -0.000742 0.002574 -0.029618
7.36775 0.96360 8.43014 -0.080216 0.023862 0.058741
6.51078 0.94779 15.25112 -0.041703 -0.060766 0.004245
4.92637 1.82554 7.91693 0.059864 0.013188 0.064056
3.83205 1.45559 15.51906 0.008902 -0.113133 0.006312
5.37401 4.77851 2.47698 -0.006734 0.002754 -0.026218
5.70209 5.65574 10.26315 -0.185365 0.060890 -0.350549
8.02405 6.79255 5.89061 -0.032754 0.047773 -0.015856
8.11766 7.00007 13.71857 0.138178 0.009815 -0.016172
6.35244 7.18407 2.51896 0.010442 0.012568 -0.002641
6.29235 8.10836 9.62738 -0.008130 0.107959 -0.077266
8.64195 9.21814 6.59683 0.009301 -0.036444 -0.000679
8.63594 9.52961 13.90516 0.001378 0.070565 0.019178
9.57290 8.14634 4.28435 0.070725 -0.025369 -0.005265
9.10077 8.08767 11.38626 -0.737071 0.330895 1.678168
7.05564 8.87635 4.48975 -0.067928 0.043825 -0.022349
6.73146 8.83846 12.16445 -0.010579 0.015876 -0.026321
7.53745 6.07474 8.42896 -0.012409 -0.011235 -0.026536
6.52873 5.62560 15.29840 -0.763100 -0.104399 0.562329
5.04257 6.65376 7.83014 -0.007297 0.019990 -0.066500
3.97118 5.91299 15.92485 0.470884 -0.098235 0.597564
5.51085 3.30783 16.27542 -0.571768 0.788651 -0.209053
5.28238 2.62995 13.67193 -0.061879 -0.059726 -0.069957
8.08042 7.59596 16.37095 0.089006 0.006163 0.045472
1.18071 3.56603 15.77073 -0.016503 0.023406 -0.035685
1.61839 6.29769 14.66228 0.330155 -0.092744 0.232550
6.67438 4.74322 17.88860 -0.900945 0.411915 -0.279256
4.25807 6.21794 18.25183 -0.786541 -0.003196 -2.372036
0.97890 1.10553 2.51757 0.002702 -0.016112 -0.009860
1.91994 2.91559 1.70414 0.007248 -0.015650 0.001197
0.90863 5.97807 2.57133 0.008787 0.006894 -0.005763
2.02044 7.69333 1.66475 0.000059 -0.013382 0.014169
5.74587 0.83143 2.53578 0.004028 -0.013509 -0.025038
6.68857 2.58671 1.68167 0.001589 -0.011538 0.005585
5.74850 5.70069 2.54215 0.013806 0.015877 -0.006396
6.74205 7.43679 1.66582 0.006091 -0.018194 0.010505
5.98961 2.22391 13.12632 0.059205 -0.030694 -0.102324
0.79677 0.14418 14.50283 -0.021349 -0.001754 0.002324
7.48376 8.35670 16.27902 -0.014598 0.023804 0.006223
1.44492 2.62403 15.80535 0.028726 -0.035535 0.005080
1.15348 5.97638 15.45956 0.003885 0.041722 -0.019758
7.57582 5.09310 18.03198 -0.516060 0.295834 -0.469992
4.88970 5.87718 18.90010 0.080249 0.360837 0.168238
3.62580 6.60691 17.14437 2.643828 -2.470219 0.695053
-----------------------------------------------------------------------------------
total drift: 0.047617 0.037914 0.056415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.2769136601 eV
energy without entropy= -843.2921097448 energy(sigma->0) = -843.28197902
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.956 0.471 2.052
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.625 0.990 0.520 2.135
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.047
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 1.034 0.560 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.940 0.465 2.024
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.623 0.955 0.472 2.050
30 0.627 0.976 0.494 2.098
31 0.593 0.790 0.340 1.722
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 2.996 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.984 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.205
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
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 2.961 0.006 4.207
93 1.231 3.007 0.005 4.242
94 1.249 2.865 0.004 4.118
95 1.232 2.974 0.005 4.211
96 1.246 2.983 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.246 2.951 0.011 4.208
100 1.239 2.936 0.009 4.183
101 1.229 2.890 0.006 4.124
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 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 0.149 0.006 0.000 0.155
116 0.148 0.006 0.000 0.154
117 0.079 0.002 0.000 0.081
--------------------------------------------------
tot 108.02 238.91 15.95 362.87
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1018.786
User time (sec): 831.502
System time (sec): 187.284
Elapsed time (sec): 1019.068
Maximum memory used (kb): 942816.
Average memory used (kb): N/A
Minor page faults: 300017
Major page faults: 0
Voluntary context switches: 21861