./iterations/neb0_image05_iter12_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 23:12:49
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 0.303 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 1.65 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 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 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 1.63 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 1.63 96 1.65 76 1.66
31 0.578 0.508 0.706- 95 1.67 92 1.68 100 1.72 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 1.66
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 0.407 0.607 0.680- 10 1.68 31 2.02
95 0.566 0.339 0.695- 30 1.63 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 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.166 0.646 0.626- 114 0.98 10 1.65
100 0.685 0.486 0.764- 115 0.98 31 1.72
101 0.436 0.639 0.779- 116 0.98
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 0.778 0.523 0.770- 100 0.98
116 0.502 0.603 0.807- 101 0.98
117 0.371 0.679 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
0.303300070 0.088539510 0.609026720
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342946060 0.347443190 0.536556450
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.325007430 0.593698380 0.616811830
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343067000 0.840012980 0.538949160
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813625930 0.121505170 0.616708070
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835785260 0.352987550 0.535970950
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818240350 0.656931540 0.651340280
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838825400 0.855808920 0.544729910
0.965046390 0.387088600 0.650679140
0.543407700 0.213741820 0.649842740
0.577811260 0.507965420 0.706011890
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302639940 0.187112720 0.552350720
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356939470 0.438786600 0.595145810
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195674720 0.406657520 0.513755400
0.264636230 0.071637870 0.356300840
0.151551220 0.071808670 0.637403920
0.011309780 0.146078830 0.336132900
0.896507480 0.230288720 0.658173000
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376804410 0.687347340 0.562399150
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374908670 0.944040740 0.591566550
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184292310 0.865128530 0.519600510
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925406610 0.539444980 0.678696150
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783578570 0.200383880 0.555966590
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919894470 0.428397980 0.585924030
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703406930 0.436013310 0.514532430
0.756106810 0.098888730 0.359836870
0.668171750 0.097336570 0.650989650
0.505562790 0.187344010 0.337930610
0.393296160 0.149466150 0.662424360
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832991140 0.718341740 0.585585880
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886255930 0.977925090 0.593531150
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690826350 0.907024170 0.519241730
0.773522520 0.623413830 0.359786520
0.670484320 0.577445170 0.652843270
0.517488120 0.682834440 0.334225970
0.407331990 0.606881800 0.679674100
0.565802140 0.338900700 0.694731560
0.542136650 0.269920840 0.583597340
0.829184630 0.779502950 0.698769410
0.121162330 0.365937420 0.673175220
0.165883400 0.646361020 0.625799870
0.685162950 0.486439050 0.763767260
0.436451960 0.638638420 0.779233810
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
0.614641000 0.228235580 0.560313020
0.081773170 0.014787330 0.619045600
0.768022790 0.857573840 0.694861170
0.148269610 0.269320910 0.674644630
0.118383350 0.613286480 0.659902590
0.778167400 0.522732260 0.769850630
0.502441340 0.602600900 0.807002460
0.370894680 0.679141940 0.731694750
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
0.30330007 0.08853951 0.60902672
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34294606 0.34744319 0.53655645
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32500743 0.59369838 0.61681183
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34306700 0.84001298 0.53894916
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81362593 0.12150517 0.61670807
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83578526 0.35298755 0.53597095
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81824035 0.65693154 0.65134028
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83882540 0.85580892 0.54472991
0.96504639 0.38708860 0.65067914
0.54340770 0.21374182 0.64984274
0.57781126 0.50796542 0.70601189
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30263994 0.18711272 0.55235072
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35693947 0.43878660 0.59514581
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19567472 0.40665752 0.51375540
0.26463623 0.07163787 0.35630084
0.15155122 0.07180867 0.63740392
0.01130978 0.14607883 0.33613290
0.89650748 0.23028872 0.65817300
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37680441 0.68734734 0.56239915
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37490867 0.94404074 0.59156655
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18429231 0.86512853 0.51960051
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92540661 0.53944498 0.67869615
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78357857 0.20038388 0.55596659
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91989447 0.42839798 0.58592403
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70340693 0.43601331 0.51453243
0.75610681 0.09888873 0.35983687
0.66817175 0.09733657 0.65098965
0.50556279 0.18734401 0.33793061
0.39329616 0.14946615 0.66242436
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83299114 0.71834174 0.58558588
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88625593 0.97792509 0.59353115
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69082635 0.90702417 0.51924173
0.77352252 0.62341383 0.35978652
0.67048432 0.57744517 0.65284327
0.51748812 0.68283444 0.33422597
0.40733199 0.60688180 0.67967410
0.56580214 0.33890070 0.69473156
0.54213665 0.26992084 0.58359734
0.82918463 0.77950295 0.69876941
0.12116233 0.36593742 0.67317522
0.16588340 0.64636102 0.62579987
0.68516295 0.48643905 0.76376726
0.43645196 0.63863842 0.77923381
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
0.61464100 0.22823558 0.56031302
0.08177317 0.01478733 0.61904560
0.76802279 0.85757384 0.69486117
0.14826961 0.26932091 0.67464463
0.11838335 0.61328648 0.65990259
0.77816740 0.52273226 0.76985063
0.50244134 0.60260090 0.80700246
0.37089468 0.67914194 0.73169475
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95545294 0.86275732 14.26808311
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34177615 3.38559763 12.57027281
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.16697640 5.78518700 14.45047017
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34295463 8.18535528 12.62632846
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92823142 1.18398526 14.44803932
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14415902 3.43962364 12.55655591
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97319581 6.40135114 15.25939165
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17378312 8.33927598 12.76175802
9.40372084 3.77191519 15.24390267
5.29513852 2.08276869 15.22430776
5.63037782 4.94977760 16.54022064
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94902042 1.82328622 12.94029592
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47813242 4.27567704 13.94288559
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90671709 3.96260101 12.03609711
2.57870011 0.69806233 8.34730206
1.47676358 0.69972666 14.93289507
0.11020612 1.42343886 7.87481402
8.73585577 2.24400698 15.41946643
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67170275 6.69773243 13.17570732
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65323005 9.19903506 13.85903183
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79580324 8.43008924 12.17303448
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01745814 5.25652451 15.90027622
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63544033 1.95260465 13.02500736
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96374608 4.17444700 13.72684068
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85422222 4.24865322 12.05430112
7.36774671 0.96360343 8.43014304
6.51087935 0.94847869 15.25117720
4.92636561 1.82553998 7.91693019
3.83240364 1.45644599 15.51906593
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11693223 6.99975178 13.71891861
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63596138 9.52921501 13.90505785
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73163302 8.83833376 12.16462909
7.53745096 6.07474385 8.42896346
6.53341377 5.62681052 15.29460322
5.04256984 6.65375729 7.83013907
3.96917326 5.91365046 15.92318732
5.51335711 3.30235687 16.27594867
5.28275300 2.63019504 13.67233173
8.07984037 7.59572619 16.37054613
1.18064452 3.56581132 15.77093364
1.61642093 6.29834861 14.66103910
6.67644704 4.74001776 17.89329496
4.25292756 6.22309713 18.25564035
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
5.98925859 2.22400053 13.12683413
0.79682394 0.14409248 14.50280222
7.48385983 8.35647392 16.27898514
1.44478653 2.62434913 15.80535851
1.15356525 5.97605971 15.45998671
7.58271216 5.09367042 18.03581421
4.89594920 5.87193600 18.90619539
3.61411645 6.61777639 17.14191046
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4224262E+04 (-0.2384670E+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 = 45938.08391556
-Hartree energ DENC = -76068.87003270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.79527282
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03021196
eigenvalues EBANDS = -1916.83693438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.26234966 eV
energy without entropy = 4224.23213771 energy(sigma->0) = 4224.25227901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4649074E+04 (-0.4553257E+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 = 45938.08391556
-Hartree energ DENC = -76068.87003270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.79527282
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00742980
eigenvalues EBANDS = -6565.88860579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.81210390 eV
energy without entropy = -424.81953371 energy(sigma->0) = -424.81458051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144863E+03 (-0.5121591E+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 = 45938.08391556
-Hartree energ DENC = -76068.87003270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.79527282
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02507613
eigenvalues EBANDS = -7080.39255740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.29840920 eV
energy without entropy = -939.32348532 energy(sigma->0) = -939.30676790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1240315E+02 (-0.1235778E+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 = 45938.08391556
-Hartree energ DENC = -76068.87003270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.79527282
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02527676
eigenvalues EBANDS = -7092.79590710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.70155826 eV
energy without entropy = -951.72683502 energy(sigma->0) = -951.70998384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3983595E+00 (-0.3978552E+00)
number of electron 560.0000268 magnetization
augmentation part 51.8546841 magnetization
Broyden mixing:
rms(total) = 0.80947E+01 rms(broyden)= 0.80891E+01
rms(prec ) = 0.84087E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -76068.87003270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.79527282
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02532726
eigenvalues EBANDS = -7093.19431711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.09991777 eV
energy without entropy = -952.12524503 energy(sigma->0) = -952.10836019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081494E+03 (-0.4726951E+02)
number of electron 560.0000224 magnetization
augmentation part 42.1357067 magnetization
Broyden mixing:
rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01
rms(prec ) = 0.37769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77375.60115533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.56857453
PAW double counting = 45702.07124504 -45305.34795024
entropy T*S EENTRO = 0.01865276
eigenvalues EBANDS = -5738.46101115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95055785 eV
energy without entropy = -843.96921060 energy(sigma->0) = -843.95677543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4271782E+00 (-0.1437856E+01)
number of electron 560.0000224 magnetization
augmentation part 41.5082039 magnetization
Broyden mixing:
rms(total) = 0.14587E+01 rms(broyden)= 0.14585E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
1.2715 1.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77578.73162807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.08775670
PAW double counting = 64928.85468937 -64531.67087072
entropy T*S EENTRO = 0.02109209
eigenvalues EBANDS = -5545.88550553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52337961 eV
energy without entropy = -843.54447169 energy(sigma->0) = -843.53041030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3239716E+00 (-0.9331453E-01)
number of electron 560.0000224 magnetization
augmentation part 41.6978047 magnetization
Broyden mixing:
rms(total) = 0.59894E+00 rms(broyden)= 0.59892E+00
rms(prec ) = 0.61612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
1.0823 1.0823 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77679.45464545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.06916895
PAW double counting = 74838.97309064 -74441.87863628
entropy T*S EENTRO = 0.01732611
eigenvalues EBANDS = -5448.72679857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.19940804 eV
energy without entropy = -843.21673415 energy(sigma->0) = -843.20518341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3908233E-01 (-0.4076097E-01)
number of electron 560.0000224 magnetization
augmentation part 41.6344943 magnetization
Broyden mixing:
rms(total) = 0.86942E-01 rms(broyden)= 0.86897E-01
rms(prec ) = 0.97873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.5103 1.0367 1.0367 1.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77805.56234375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.79684386
PAW double counting = 82629.16383349 -82232.59972514
entropy T*S EENTRO = 0.01546645
eigenvalues EBANDS = -5327.77548718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16032571 eV
energy without entropy = -843.17579216 energy(sigma->0) = -843.16548120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1896085E-02 (-0.6969747E-02)
number of electron 560.0000224 magnetization
augmentation part 41.5903876 magnetization
Broyden mixing:
rms(total) = 0.56835E-01 rms(broyden)= 0.56803E-01
rms(prec ) = 0.65773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.5573 1.6807 1.0232 1.0232 0.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77831.14238966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.37553311
PAW double counting = 82168.74977749 -81772.15845858
entropy T*S EENTRO = 0.01563338
eigenvalues EBANDS = -5302.80340408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16222180 eV
energy without entropy = -843.17785518 energy(sigma->0) = -843.16743293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2847729E-02 (-0.7038526E-03)
number of electron 560.0000224 magnetization
augmentation part 41.6031411 magnetization
Broyden mixing:
rms(total) = 0.32391E-01 rms(broyden)= 0.32387E-01
rms(prec ) = 0.41908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.4884 2.2722 1.0281 1.0281 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77843.66876889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.50939660
PAW double counting = 81992.96317698 -81596.29130405
entropy T*S EENTRO = 0.01532242
eigenvalues EBANDS = -5290.48828370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.15937407 eV
energy without entropy = -843.17469649 energy(sigma->0) = -843.16448154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2415432E-02 (-0.6665803E-03)
number of electron 560.0000224 magnetization
augmentation part 41.6035676 magnetization
Broyden mixing:
rms(total) = 0.11919E-01 rms(broyden)= 0.11906E-01
rms(prec ) = 0.21643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
2.8830 2.5044 1.1368 1.1368 0.9017 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77862.10203428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.65098402
PAW double counting = 81675.05569671 -81278.31973316
entropy T*S EENTRO = 0.01514829
eigenvalues EBANDS = -5272.25810678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.15695864 eV
energy without entropy = -843.17210692 energy(sigma->0) = -843.16200807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7861295E-03 (-0.3610849E-03)
number of electron 560.0000224 magnetization
augmentation part 41.6084624 magnetization
Broyden mixing:
rms(total) = 0.12949E-01 rms(broyden)= 0.12944E-01
rms(prec ) = 0.17957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
3.0796 2.5384 1.1402 1.1402 1.1437 1.1437 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77875.44011458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72782972
PAW double counting = 81596.31941908 -81199.53939496
entropy T*S EENTRO = 0.01507832
eigenvalues EBANDS = -5259.04164889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.15774477 eV
energy without entropy = -843.17282309 energy(sigma->0) = -843.16277087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2955425E-02 (-0.2585768E-03)
number of electron 560.0000224 magnetization
augmentation part 41.6074400 magnetization
Broyden mixing:
rms(total) = 0.89697E-02 rms(broyden)= 0.89611E-02
rms(prec ) = 0.12334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
3.4360 2.4817 2.4817 1.0910 1.0910 1.0228 1.0228 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77884.77461755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76507467
PAW double counting = 81630.32607727 -81233.54136833
entropy T*S EENTRO = 0.01519609
eigenvalues EBANDS = -5249.75214889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16070019 eV
energy without entropy = -843.17589628 energy(sigma->0) = -843.16576556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4912570E-02 (-0.1107058E-03)
number of electron 560.0000224 magnetization
augmentation part 41.6064776 magnetization
Broyden mixing:
rms(total) = 0.37473E-02 rms(broyden)= 0.37417E-02
rms(prec ) = 0.54319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
4.8236 2.7585 2.4744 1.0740 1.0740 1.0925 1.0925 0.9209 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77895.47843654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79743554
PAW double counting = 81738.39236283 -81341.61428605
entropy T*S EENTRO = 0.01526029
eigenvalues EBANDS = -5239.07903538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16561276 eV
energy without entropy = -843.18087305 energy(sigma->0) = -843.17069953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1938139E-02 (-0.5183356E-04)
number of electron 560.0000224 magnetization
augmentation part 41.6046192 magnetization
Broyden mixing:
rms(total) = 0.33767E-02 rms(broyden)= 0.33745E-02
rms(prec ) = 0.40958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
5.1985 2.7832 2.4877 1.0622 1.0622 1.0885 1.0885 0.8853 0.9586 0.8568
0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77899.85784746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.81031462
PAW double counting = 81732.51750317 -81335.74231714
entropy T*S EENTRO = 0.01530624
eigenvalues EBANDS = -5234.71159688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16755090 eV
energy without entropy = -843.18285714 energy(sigma->0) = -843.17265298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9215122E-03 (-0.8025022E-05)
number of electron 560.0000224 magnetization
augmentation part 41.6048327 magnetization
Broyden mixing:
rms(total) = 0.22873E-02 rms(broyden)= 0.22866E-02
rms(prec ) = 0.28170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
5.7643 2.7555 2.4741 1.4505 1.4505 1.0027 1.0027 1.1004 1.0793 1.0793
0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77900.84652973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80681448
PAW double counting = 81728.00835926 -81331.23352411
entropy T*S EENTRO = 0.01531938
eigenvalues EBANDS = -5233.71999825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16847241 eV
energy without entropy = -843.18379179 energy(sigma->0) = -843.17357887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.9613556E-03 (-0.5442239E-05)
number of electron 560.0000224 magnetization
augmentation part 41.6050741 magnetization
Broyden mixing:
rms(total) = 0.12952E-02 rms(broyden)= 0.12943E-02
rms(prec ) = 0.16308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
6.9026 3.1324 2.4997 2.2114 0.9525 0.9525 1.1719 1.1719 1.1245 1.0469
1.0469 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77901.76962217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80343565
PAW double counting = 81715.43604987 -81318.66121204
entropy T*S EENTRO = 0.01534695
eigenvalues EBANDS = -5232.79451857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16943377 eV
energy without entropy = -843.18478072 energy(sigma->0) = -843.17454942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.4789663E-03 (-0.2749368E-05)
number of electron 560.0000224 magnetization
augmentation part 41.6051905 magnetization
Broyden mixing:
rms(total) = 0.10152E-02 rms(broyden)= 0.10149E-02
rms(prec ) = 0.11578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
7.1774 3.1837 2.5457 2.4212 1.0150 1.0150 1.2346 1.2346 1.0404 1.0404
1.0255 1.0255 0.8494 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77902.26182607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80029616
PAW double counting = 81712.52064798 -81315.74686193
entropy T*S EENTRO = 0.01535190
eigenvalues EBANDS = -5232.29860732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16991273 eV
energy without entropy = -843.18526463 energy(sigma->0) = -843.17503003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1265051E-03 (-0.2075331E-05)
number of electron 560.0000224 magnetization
augmentation part 41.6051614 magnetization
Broyden mixing:
rms(total) = 0.64808E-03 rms(broyden)= 0.64754E-03
rms(prec ) = 0.73648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
7.2315 3.2802 2.5752 2.4320 1.0351 1.0351 1.2135 1.2135 1.0663 1.0663
1.0365 0.8747 0.8747 0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77902.34646498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80150002
PAW double counting = 81709.91226311 -81313.13812192
entropy T*S EENTRO = 0.01535035
eigenvalues EBANDS = -5232.21565238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17003924 eV
energy without entropy = -843.18538959 energy(sigma->0) = -843.17515602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4311959E-04 (-0.4756852E-06)
number of electron 560.0000224 magnetization
augmentation part 41.6051864 magnetization
Broyden mixing:
rms(total) = 0.41361E-03 rms(broyden)= 0.41351E-03
rms(prec ) = 0.48820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
7.6365 3.6894 2.7362 2.4523 1.4948 1.4948 1.1296 1.1296 1.0240 1.0240
1.2443 1.0600 1.0600 0.8553 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77902.35344847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80133192
PAW double counting = 81709.93553404 -81313.16110278
entropy T*S EENTRO = 0.01535235
eigenvalues EBANDS = -5232.20883598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17008236 eV
energy without entropy = -843.18543471 energy(sigma->0) = -843.17519981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.5928227E-04 (-0.7431785E-06)
number of electron 560.0000224 magnetization
augmentation part 41.6051585 magnetization
Broyden mixing:
rms(total) = 0.31346E-03 rms(broyden)= 0.31316E-03
rms(prec ) = 0.34334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
7.9403 4.1440 2.8185 2.4701 1.6584 1.1015 1.1015 1.3329 1.3329 0.9721
0.9721 1.1313 1.0216 1.0216 0.8649 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77902.40745135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80237969
PAW double counting = 81710.05220128 -81313.27716107
entropy T*S EENTRO = 0.01535505
eigenvalues EBANDS = -5232.15655180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17014164 eV
energy without entropy = -843.18549669 energy(sigma->0) = -843.17525999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7086004E-05 (-0.2965132E-06)
number of electron 560.0000224 magnetization
augmentation part 41.6051585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.08391556
-Hartree energ DENC = -77902.42033278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.80275055
PAW double counting = 81710.36572661 -81313.59062113
entropy T*S EENTRO = 0.01535595
eigenvalues EBANDS = -5232.14411448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17014873 eV
energy without entropy = -843.18550467 energy(sigma->0) = -843.17526738
--------------------------------------------------------------------------------------------------------
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 -90.2591 2 -90.2743 3 -90.1823 4 -89.9732 5 -90.0231
6 -90.2185 7 -90.3637 8 -90.1507 9 -90.2199 10 -90.0436
11 -89.9485 12 -90.3608 13 -90.2067 14 -90.2055 15 -90.4022
16 -90.2539 17 -91.1041 18 -89.9860 19 -90.3233 20 -90.1889
21 -90.3638 22 -90.1929 23 -90.1507 24 -90.5377 25 -89.9671
26 -90.5000 27 -90.1844 28 -91.1148 29 -90.7183 30 -90.5155
31 -91.2630 32 -75.4724 33 -76.2445 34 -76.1376 35 -75.9935
36 -76.4851 37 -76.0702 38 -76.1313 39 -75.8125 40 -76.0692
41 -76.1966 42 -76.0776 43 -75.7121 44 -76.1579 45 -76.2736
46 -76.1599 47 -76.6315 48 -75.5000 49 -75.9482 50 -76.0913
51 -75.9999 52 -76.4602 53 -76.1681 54 -76.1457 55 -76.1775
56 -76.0585 57 -76.2459 58 -76.0588 59 -76.2932 60 -76.0904
61 -76.0480 62 -76.4106 63 -75.5004 64 -76.4380 65 -76.1197
66 -76.8366 67 -76.5333 68 -76.3665 69 -76.1025 70 -76.5016
71 -76.0800 72 -76.2900 73 -76.0626 74 -76.4543 75 -76.2304
76 -76.7344 77 -76.2523 78 -76.3294 79 -75.5259 80 -76.0491
81 -76.0788 82 -76.4342 83 -76.5224 84 -76.1793 85 -76.1440
86 -76.8493 87 -76.0584 88 -76.4570 89 -76.0464 90 -76.3879
91 -76.1422 92 -76.0669 93 -76.1549 94 -76.2087 95 -76.2999
96 -76.4018 97 -76.2272 98 -76.2765 99 -75.9249 100 -75.6774
101 -74.5964 102 -38.9600 103 -40.7014 104 -38.9979 105 -40.6656
106 -38.9708 107 -40.7415 108 -39.0016 109 -40.7307 110 -40.3959
111 -40.2725 112 -40.5000 113 -40.1599 114 -39.9736 115 -39.8993
116 -39.1765 117 -38.0791
E-fermi : -1.2035 XC(G=0): -6.1553 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.1244 2.00000
255 -3.0983 2.00000
256 -3.0767 2.00000
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259 -3.0255 2.00000
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262 -2.9696 2.00000
263 -2.9597 2.00000
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265 -2.8938 2.00000
266 -2.8413 2.00000
267 -2.8280 2.00000
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270 -2.7191 2.00000
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272 -2.6646 2.00000
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274 -2.6256 2.00000
275 -2.5862 2.00000
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277 -2.4471 2.00000
278 -2.4435 2.00000
279 -1.6198 2.01219
280 -1.3666 1.98787
281 2.2236 -0.00000
282 2.9826 -0.00000
283 3.1370 -0.00000
284 3.6645 -0.00000
285 3.7811 -0.00000
286 4.4111 0.00000
287 4.4229 0.00000
288 4.4392 0.00000
289 4.5754 0.00000
290 4.6472 0.00000
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293 5.0278 0.00000
294 5.1335 0.00000
295 5.2154 0.00000
296 5.2440 0.00000
297 5.3165 0.00000
298 5.3580 0.00000
299 5.4400 0.00000
300 5.4705 0.00000
301 5.4868 0.00000
302 5.5476 0.00000
303 5.6864 0.00000
304 5.7336 0.00000
305 5.8091 0.00000
306 5.8567 0.00000
307 5.9088 0.00000
308 5.9797 0.00000
309 6.0611 0.00000
310 6.0671 0.00000
311 6.1614 0.00000
312 6.1774 0.00000
313 6.2313 0.00000
314 6.2349 0.00000
315 6.2922 0.00000
316 6.3227 0.00000
317 6.3619 0.00000
318 6.3766 0.00000
319 6.4107 0.00000
320 6.4367 0.00000
321 6.4684 0.00000
322 6.5412 0.00000
323 6.5690 0.00000
324 6.6046 0.00000
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335 6.9115 0.00000
336 6.9380 0.00000
337 6.9514 0.00000
338 6.9897 0.00000
339 7.0774 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -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 0.013 0.076 -0.082 -0.007 -0.033
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0.013 -0.008 0.059 6.441 0.021 -0.016 -2.147 -0.009
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
-0.007 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 57500.83573 57542.43372-69105.37408 -30.22253 325.38092 -113.83386
Hartree 67517.07592 67252.81737-56867.47541 19.12834 375.48829 -78.66482
E(xc) -2608.61081 -2607.06666 -2608.32385 0.62864 -0.19921 -0.14547
Local ************************118068.70663 25.22262 -721.60534 165.12432
n-local -800.63379 -793.18141 -779.84753 -10.54137 -4.08162 -0.41982
augment 335.65327 331.11145 329.54346 0.63771 1.64623 1.78447
Kinetic 10529.01124 10458.85594 10430.46418 8.18365 24.68759 24.20109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9021169 -31.1919204 -48.7094142 13.0370583 1.3168577 -1.9540884
in kB -18.6557831 -22.4657198 -35.0825482 9.3898322 0.9484558 -1.4074158
external PRESSURE = -25.4013504 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 -.667E-01 0.819E-04 0.100E-03 -.244E-03
0.227E+01 0.771E+01 0.231E+03 -.242E+01 -.750E+01 -.231E+03 0.854E-01 -.264E+00 -.342E+00 -.740E-04 -.963E-04 0.253E-03
0.419E+02 0.547E+02 -.456E+03 -.418E+02 -.558E+02 0.456E+03 -.176E+00 0.996E+00 -.382E+00 0.108E-03 -.193E-03 -.574E-03
0.230E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.510E+03 0.320E+00 -.269E+01 0.144E+01 0.490E-03 -.562E-03 0.646E-03
0.172E+02 -.696E+00 -.759E+02 -.145E+02 0.181E+01 0.766E+02 -.286E+01 -.658E+00 -.122E+01 -.154E-03 -.180E-03 -.797E-03
0.815E+01 0.277E+00 0.375E+03 -.797E+01 -.101E+00 -.376E+03 -.193E+00 -.163E+00 0.261E+00 -.268E-03 0.453E-04 0.666E-03
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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 0.138E-03 0.248E-03 0.115E-02
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.126E-03 0.224E-03 0.172E-03
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.727E-04 -.261E-03 0.429E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.137E-03 0.303E-03 0.285E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.748E-04 -.494E-05 0.419E-03
-.311E+02 0.390E+02 -.273E+02 0.368E+02 -.422E+02 0.226E+02 -.560E+01 0.317E+01 0.457E+01 -.132E-03 0.883E-04 0.953E-04
0.456E+02 0.542E+02 -.956E+02 -.513E+02 -.588E+02 0.922E+02 0.577E+01 0.462E+01 0.338E+01 -.121E-03 -.609E-04 -.123E-03
0.480E+02 -.753E+02 -.146E+03 -.531E+02 0.820E+02 0.145E+03 0.503E+01 -.662E+01 0.530E+00 -.306E-03 0.207E-03 -.257E-04
-.253E+02 0.749E+02 -.162E+03 0.277E+02 -.828E+02 0.162E+03 -.238E+01 0.781E+01 -.407E+00 0.423E-04 -.181E-03 0.150E-03
0.273E+02 -.343E+01 -.199E+03 -.313E+02 0.925E+00 0.205E+03 0.402E+01 0.255E+01 -.659E+01 -.990E-04 -.123E-03 0.402E-03
-.853E+02 -.271E+02 -.157E+03 0.919E+02 0.299E+02 0.158E+03 -.734E+01 -.265E+01 -.138E+01 0.337E-04 -.380E-04 0.636E-04
-.385E+02 0.155E+02 -.167E+03 0.434E+02 -.179E+02 0.172E+03 -.511E+01 0.289E+01 -.519E+01 -.963E-04 -.444E-04 -.541E-04
0.439E+02 -.522E+02 -.133E+03 -.423E+02 0.507E+02 0.133E+03 0.109E+01 -.101E+01 0.378E+00 0.328E-04 -.116E-03 0.228E-04
-----------------------------------------------------------------------------------------------
-.966E+02 -.761E+02 0.607E+02 -.206E-12 -.924E-13 0.111E-11 0.966E+02 0.761E+02 -.606E+02 0.590E-03 -.339E-02 0.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.002798 0.070469 0.116729
3.61639 1.20186 7.19583 -0.066659 -0.053515 -0.037558
2.95545 0.86276 14.26808 -0.132747 -0.083621 -0.138701
0.95336 3.86737 3.50655 -0.009031 -0.027063 0.012678
0.88511 3.71588 10.83686 -0.154569 0.453237 -0.584814
3.39957 3.60760 5.35624 -0.010164 0.012554 -0.047907
3.34178 3.38560 12.57027 0.056190 0.105330 0.122972
1.23036 6.14443 8.94875 -0.099004 -0.211053 0.244735
3.67381 6.07690 7.18436 -0.024772 0.001228 0.077463
3.16698 5.78519 14.45047 0.027499 0.079521 0.006221
1.08088 8.72505 3.43409 0.002332 -0.008828 -0.004790
0.83505 8.52989 10.86021 0.265119 -0.130321 -0.055644
3.47900 8.48857 5.35309 -0.011305 -0.034365 -0.040829
3.34295 8.18536 12.62633 0.060291 -0.167764 0.032631
6.06295 1.68164 9.06016 0.029529 -0.047622 -0.170981
8.44711 0.95776 7.22042 0.073753 -0.023213 -0.070776
7.92823 1.18399 14.44804 0.108221 0.009269 -0.055034
5.78885 3.58967 3.47989 0.043515 -0.028033 0.021575
5.82152 4.13223 10.79981 -0.247383 0.845487 -0.172250
8.22723 3.38064 5.37634 0.023956 0.047509 -0.049916
8.14416 3.43962 12.55656 -0.041282 0.028725 -0.007489
6.13485 6.60862 9.02305 -0.059006 -0.067874 0.149307
8.50944 5.88563 7.14719 0.058451 0.029193 0.055974
7.97320 6.40135 15.25939 -0.356660 -0.174199 -0.018815
5.86005 8.46696 3.45793 0.044533 0.000358 0.035698
5.72428 9.00627 10.85230 0.353534 -0.661735 0.614162
8.32562 8.27961 5.30484 0.003441 0.010833 -0.072521
8.17378 8.33928 12.76176 0.001799 -0.002714 0.024386
9.40372 3.77192 15.24390 -0.056686 0.054616 0.062076
5.29514 2.08277 15.22431 -0.013309 0.668906 0.437134
5.63038 4.94978 16.54022 0.321447 0.622649 0.554270
0.67119 0.16173 2.42132 -0.009362 -0.014139 0.003838
0.76780 0.29346 10.27278 -0.118435 0.021822 -0.092934
2.91128 2.35946 6.28834 0.003196 0.016737 0.017151
2.94902 1.82329 12.94030 -0.006575 -0.022974 -0.000291
1.47831 2.63152 2.52086 0.008809 0.034632 -0.004521
1.49556 2.70844 9.72226 -0.021331 -0.158672 -0.092477
4.04844 4.78404 6.27610 0.022739 -0.082376 -0.025855
3.47813 4.27568 13.94289 0.045561 0.066361 0.139802
4.50654 3.02370 4.31286 0.035787 -0.021047 -0.007056
4.34341 3.66693 11.26079 -0.499320 -0.683776 1.262980
2.14386 4.25717 4.55451 -0.046857 0.022457 0.000837
1.90672 3.96260 12.03610 0.032198 0.013746 0.026880
2.57870 0.69806 8.34730 0.033023 -0.003187 -0.034178
1.47676 0.69973 14.93290 -0.080306 -0.024100 -0.015488
0.11021 1.42344 7.87481 -0.041064 0.024850 -0.043658
8.73586 2.24401 15.41947 -0.004843 0.020061 0.004016
0.46855 5.08377 2.57039 -0.004406 -0.008310 0.010150
0.66453 5.14960 10.10374 -0.254515 0.155017 -0.445764
2.97805 7.24526 6.28421 -0.016138 0.058128 -0.025339
3.67170 6.69773 13.17571 0.011039 0.055239 0.218021
1.58928 7.44464 2.49881 0.005104 -0.006474 0.002908
1.37728 7.59736 9.65529 -0.027470 0.116870 0.026740
4.08337 9.68223 6.28579 0.020764 -0.036875 0.003891
3.65323 9.19904 13.85903 0.003251 0.012306 0.004936
4.61780 7.90053 4.34818 0.020973 0.003189 0.010136
4.25961 8.49336 11.33067 0.273863 0.118871 -0.263685
2.24916 9.12422 4.50229 -0.029778 0.025936 0.009832
1.79580 8.43009 12.17303 0.002826 -0.001869 0.011505
2.67365 5.63953 8.39714 0.062819 0.021867 -0.081814
0.25361 6.27231 7.66067 -0.016400 0.062012 -0.087644
9.01746 5.25652 15.90028 0.088740 -0.072714 0.070618
5.41072 9.63904 2.44869 0.007365 -0.013575 -0.002897
5.58200 0.79556 10.34351 0.081950 -0.040572 0.223460
7.93904 1.91280 6.00913 -0.028093 0.033531 0.020675
7.63544 1.95260 13.02501 0.014837 -0.048587 0.030618
6.31234 2.32119 2.53686 -0.016224 0.019912 -0.002797
6.39338 3.17739 9.61049 0.075845 -0.065101 0.167117
8.53974 4.34863 6.64330 -0.012225 -0.096498 -0.053123
8.96375 4.17445 13.72684 0.061053 0.026571 0.004588
9.47558 3.22251 4.35528 0.061230 -0.028003 -0.018062
9.19630 3.19497 11.41241 1.139087 -0.326160 -1.804507
6.95325 3.96298 4.55802 -0.052126 0.015274 -0.002889
6.85422 4.24865 12.05430 -0.003363 -0.000925 -0.034918
7.36775 0.96360 8.43014 -0.081099 0.024056 0.060199
6.51088 0.94848 15.25118 -0.025512 -0.114162 -0.000630
4.92637 1.82554 7.91693 0.060482 0.013290 0.065570
3.83240 1.45645 15.51907 -0.035306 -0.146000 0.008569
5.37401 4.77851 2.47698 -0.006871 0.002436 -0.025266
5.70209 5.65574 10.26315 -0.185994 0.059940 -0.349772
8.02405 6.79255 5.89061 -0.032677 0.047301 -0.014609
8.11693 6.99975 13.71892 0.159444 0.048480 -0.062484
6.35244 7.18407 2.51896 0.010275 0.012899 -0.001619
6.29235 8.10836 9.62738 -0.008472 0.109416 -0.075362
8.64195 9.21814 6.59683 0.009316 -0.035622 0.000678
8.63596 9.52922 13.90506 -0.004175 0.088298 0.027369
9.57290 8.14634 4.28435 0.069970 -0.025422 -0.003953
9.10077 8.08767 11.38626 -0.734702 0.330686 1.675083
7.05564 8.87635 4.48975 -0.067274 0.043840 -0.021004
6.73163 8.83833 12.16463 -0.023009 0.020744 -0.034969
7.53745 6.07474 8.42896 -0.013096 -0.010866 -0.025348
6.53341 5.62681 15.29460 -0.946350 -0.203346 0.640699
5.04257 6.65376 7.83014 -0.006678 0.020302 -0.065275
3.96917 5.91365 15.92319 0.505411 -0.099647 0.641708
5.51336 3.30236 16.27595 -0.579222 0.885948 -0.215951
5.28275 2.63020 13.67233 -0.079910 -0.055051 -0.089252
8.07984 7.59573 16.37055 0.110904 0.026230 0.071755
1.18064 3.56581 15.77093 -0.008315 0.045032 -0.036824
1.61642 6.29835 14.66104 0.379923 -0.123475 0.257532
6.67645 4.74002 17.89329 -0.823887 0.504568 -0.392133
4.25293 6.22310 18.25564 -0.451094 -0.176257 -1.996317
0.97890 1.10553 2.51757 0.002672 -0.015906 -0.010204
1.91994 2.91559 1.70414 0.007224 -0.015558 0.000619
0.90863 5.97807 2.57133 0.008799 0.007125 -0.006153
2.02044 7.69333 1.66475 0.000054 -0.013365 0.013554
5.74587 0.83143 2.53578 0.004010 -0.013299 -0.025403
6.68857 2.58671 1.68167 0.001541 -0.011463 0.004962
5.74850 5.70069 2.54215 0.013789 0.016092 -0.006804
6.74205 7.43679 1.66582 0.006014 -0.018179 0.009870
5.98926 2.22400 13.12683 0.079047 -0.035299 -0.124029
0.79682 0.14409 14.50280 -0.009673 0.007914 0.008261
7.48386 8.35647 16.27899 -0.025025 0.037293 0.006042
1.44479 2.62435 15.80536 0.035283 -0.059133 0.007599
1.15357 5.97606 15.45999 0.008420 0.051231 -0.043147
7.58271 5.09367 18.03581 -0.749851 0.218661 -0.526418
4.89595 5.87194 18.90620 -0.288806 0.556482 -0.248850
3.61412 6.61778 17.14191 2.702957 -2.513632 0.730917
-----------------------------------------------------------------------------------
total drift: 0.054319 0.030264 0.066372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.1701487280 eV
energy without entropy= -843.1855046745 energy(sigma->0) = -843.17526738
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.955 0.470 2.051
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 0.991 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 0.951 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 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.029
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 0.954 0.472 2.049
30 0.628 0.978 0.497 2.103
31 0.592 0.782 0.333 1.707
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 4.234
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 2.983 0.006 4.226
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 3.003 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 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.226
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 4.206
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 2.949 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 2.960 0.006 4.206
93 1.231 3.007 0.005 4.242
94 1.249 2.865 0.005 4.118
95 1.233 2.972 0.005 4.209
96 1.246 2.984 0.011 4.241
97 1.243 2.958 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.246 2.950 0.011 4.206
100 1.239 2.927 0.008 4.175
101 1.229 2.880 0.006 4.115
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.147 0.005 0.000 0.153
116 0.144 0.006 0.000 0.150
117 0.078 0.002 0.000 0.080
--------------------------------------------------
tot 108.01 238.89 15.94 362.85
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1050.548
User time (sec): 867.850
System time (sec): 182.698
Elapsed time (sec): 1050.823
Maximum memory used (kb): 943132.
Average memory used (kb): N/A
Minor page faults: 292169
Major page faults: 0
Voluntary context switches: 22105