./iterations/neb0_image05_iter15_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 00:18:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 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 1.60 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 0.348 0.537- 43 1.64 39 1.65 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.326 0.594 0.617- 39 1.62 99 1.64 51 1.64 94 1.71
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 47 1.65 76 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 0.656 0.651- 97 1.64 92 1.65 82 1.67 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 1.64 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.650- 95 1.63 78 1.63 96 1.65 76 1.68
31 0.575 0.512 0.707- 92 1.68 95 1.69 100 1.71 94 1.97
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 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.595- 10 1.62 7 1.65
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 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.230 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 0.563- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 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 0.926 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 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.833 0.719 0.585- 28 1.64 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 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 0.668 0.577 0.653- 24 1.65 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.607 0.681- 10 1.71 31 1.97
95 0.563 0.342 0.694- 30 1.63 31 1.69
96 0.542 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.167 0.646 0.626- 114 0.98 10 1.64
100 0.684 0.487 0.764- 115 0.98 31 1.71
101 0.438 0.636 0.777- 116 0.94 117 1.21
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 0.524 0.769- 100 0.98
116 0.499 0.606 0.806- 101 0.94
117 0.383 0.668 0.732- 101 1.21
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
0.302847210 0.088310610 0.608884590
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343050500 0.347682320 0.536657210
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.325502600 0.594043340 0.617069270
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343151130 0.839663080 0.538972760
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813927100 0.121625210 0.616686200
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835603420 0.353049410 0.535961470
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817554510 0.656463820 0.651343130
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838834060 0.855872090 0.544743470
0.964860980 0.387240940 0.650711130
0.543222970 0.215007830 0.650190010
0.575426400 0.511752270 0.707278420
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302685200 0.187056450 0.552329210
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357079310 0.439254290 0.595418560
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195742520 0.406713430 0.513794040
0.264636230 0.071637870 0.356300840
0.151313280 0.071806080 0.637386450
0.011309780 0.146078830 0.336132900
0.896418350 0.230428770 0.658181260
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376797440 0.687246130 0.562700170
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374920080 0.944037950 0.591561200
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184288860 0.865154190 0.519623880
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925700300 0.539205200 0.678859520
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783636260 0.200261400 0.555983910
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920003930 0.428511450 0.585892730
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703361930 0.436047520 0.514487020
0.756106810 0.098888730 0.359836870
0.668182200 0.096918420 0.650986840
0.505562790 0.187344010 0.337930610
0.392846190 0.148751660 0.662418810
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.833411660 0.718572140 0.585435260
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886244430 0.978139470 0.593553170
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690728980 0.907095560 0.519197950
0.773522520 0.623413830 0.359786520
0.667675380 0.577420980 0.653067290
0.517488120 0.682834440 0.334225970
0.408990230 0.607218110 0.680855240
0.563336870 0.341908380 0.694474900
0.541978870 0.269898670 0.583415060
0.829520000 0.779694150 0.698888660
0.121278700 0.366012100 0.673126880
0.167063050 0.646024730 0.626065060
0.683550400 0.487436760 0.764068720
0.437950430 0.635936280 0.776817720
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
0.614894750 0.228167120 0.560175000
0.081739420 0.014832520 0.619046500
0.767968180 0.857709080 0.694898520
0.148383170 0.269133410 0.674640030
0.118297830 0.613488440 0.659821960
0.776566920 0.523804730 0.769094480
0.499037170 0.606081880 0.805541950
0.383284600 0.667603460 0.732494940
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
0.30284721 0.08831061 0.60888459
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34305050 0.34768232 0.53665721
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32550260 0.59404334 0.61706927
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34315113 0.83966308 0.53897276
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81392710 0.12162521 0.61668620
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83560342 0.35304941 0.53596147
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81755451 0.65646382 0.65134313
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83883406 0.85587209 0.54474347
0.96486098 0.38724094 0.65071113
0.54322297 0.21500783 0.65019001
0.57542640 0.51175227 0.70727842
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30268520 0.18705645 0.55232921
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35707931 0.43925429 0.59541856
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19574252 0.40671343 0.51379404
0.26463623 0.07163787 0.35630084
0.15131328 0.07180608 0.63738645
0.01130978 0.14607883 0.33613290
0.89641835 0.23042877 0.65818126
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37679744 0.68724613 0.56270017
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37492008 0.94403795 0.59156120
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18428886 0.86515419 0.51962388
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92570030 0.53920520 0.67885952
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78363626 0.20026140 0.55598391
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92000393 0.42851145 0.58589273
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70336193 0.43604752 0.51448702
0.75610681 0.09888873 0.35983687
0.66818220 0.09691842 0.65098684
0.50556279 0.18734401 0.33793061
0.39284619 0.14875166 0.66241881
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83341166 0.71857214 0.58543526
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88624443 0.97813947 0.59355317
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69072898 0.90709556 0.51919795
0.77352252 0.62341383 0.35978652
0.66767538 0.57742098 0.65306729
0.51748812 0.68283444 0.33422597
0.40899023 0.60721811 0.68085524
0.56333687 0.34190838 0.69447490
0.54197887 0.26989867 0.58341506
0.82952000 0.77969415 0.69888866
0.12127870 0.36601210 0.67312688
0.16706305 0.64602473 0.62606506
0.68355040 0.48743676 0.76406872
0.43795043 0.63593628 0.77681772
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
0.61489475 0.22816712 0.56017500
0.08173942 0.01483252 0.61904650
0.76796818 0.85770908 0.69489852
0.14838317 0.26913341 0.67464003
0.11829783 0.61348844 0.65982196
0.77656692 0.52380473 0.76909448
0.49903717 0.60608188 0.80554195
0.38328460 0.66760346 0.73249494
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95104013 0.86052684 14.26475333
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34279385 3.38792778 12.57263339
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.17180150 5.78854840 14.45650140
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34377442 8.18194574 12.62688135
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93116612 1.18515497 14.44752695
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14238712 3.44022643 12.55633381
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96651276 6.39679353 15.25945842
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17386751 8.33989152 12.76207570
9.40191414 3.77339964 15.24465213
5.29333845 2.09510510 15.23244349
5.60713898 4.98667788 16.56989249
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94946145 1.82273791 12.93979199
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47949506 4.28023436 13.94927549
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90737775 3.96314581 12.03700236
2.57870011 0.69806233 8.34730206
1.47444502 0.69970142 14.93248579
0.11020612 1.42343886 7.87481402
8.73498726 2.24537167 15.41965994
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67163483 6.69674621 13.18275952
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65334123 9.19900788 13.85890649
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79576962 8.43033928 12.17358198
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.02031995 5.25418801 15.90410360
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63600248 1.95141117 13.02541313
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96481270 4.17555269 13.72610739
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85378372 4.24898657 12.05323727
7.36774671 0.96360343 8.43014304
6.51098118 0.94440410 15.25111137
4.92636561 1.82553998 7.91693019
3.82801899 1.44948378 15.51893591
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12102991 7.00199688 13.71538993
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63584932 9.53130400 13.90557373
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73068421 8.83902941 12.16360343
7.53745096 6.07474385 8.42896346
6.50604256 5.62657480 15.29985149
5.04256984 6.65375729 7.83013907
3.98533168 5.91692757 15.95085869
5.48933473 3.33166467 16.26993573
5.28121554 2.62997901 13.66806133
8.08310833 7.59758930 16.37333988
1.18177846 3.56653903 15.76980114
1.62791582 6.29507170 14.66725188
6.66073383 4.74973977 17.90035747
4.26752913 6.19676661 18.19903696
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
5.99173121 2.22333343 13.12360064
0.79649507 0.14453282 14.50282331
7.48332770 8.35779174 16.27986016
1.44589309 2.62252207 15.80525074
1.15273191 5.97802768 15.45809774
7.56711657 5.10412091 18.01809937
4.86277788 5.90585578 18.87197903
3.73484779 6.50534175 17.16065706
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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) : 0.4226656E+04 (-0.2384890E+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 = 45942.70834831
-Hartree energ DENC = -76070.62285193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.08743785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02590284
eigenvalues EBANDS = -1917.60261901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.65613446 eV
energy without entropy = 4226.63023162 energy(sigma->0) = 4226.64750018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4651852E+04 (-0.4556382E+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 = 45942.70834831
-Hartree energ DENC = -76070.62285193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.08743785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02144111
eigenvalues EBANDS = -6569.44975107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.19545933 eV
energy without entropy = -425.21690043 energy(sigma->0) = -425.20260636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147512E+03 (-0.5124310E+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 = 45942.70834831
-Hartree energ DENC = -76070.62285193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.08743785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02510133
eigenvalues EBANDS = -7084.20458055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.94662859 eV
energy without entropy = -939.97172992 energy(sigma->0) = -939.95499570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1239685E+02 (-0.1235171E+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 = 45942.70834831
-Hartree energ DENC = -76070.62285193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.08743785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02519678
eigenvalues EBANDS = -7096.60153028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.34348286 eV
energy without entropy = -952.36867964 energy(sigma->0) = -952.35188179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3973458E+00 (-0.3968433E+00)
number of electron 560.0000266 magnetization
augmentation part 51.8683386 magnetization
Broyden mixing:
rms(total) = 0.80860E+01 rms(broyden)= 0.80804E+01
rms(prec ) = 0.83997E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -76070.62285193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.08743785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02524646
eigenvalues EBANDS = -7096.99892573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.74082864 eV
energy without entropy = -952.76607510 energy(sigma->0) = -952.74924412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080134E+03 (-0.4718645E+02)
number of electron 560.0000227 magnetization
augmentation part 42.1668949 magnetization
Broyden mixing:
rms(total) = 0.37390E+01 rms(broyden)= 0.37366E+01
rms(prec ) = 0.37715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77378.21192428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.83977247
PAW double counting = 45666.94038788 -45270.21981541
entropy T*S EENTRO = 0.02315733
eigenvalues EBANDS = -5741.52450033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.72740305 eV
energy without entropy = -844.75056038 energy(sigma->0) = -844.73512216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4005527E+00 (-0.1429808E+01)
number of electron 560.0000227 magnetization
augmentation part 41.5229843 magnetization
Broyden mixing:
rms(total) = 0.14563E+01 rms(broyden)= 0.14561E+01
rms(prec ) = 0.14844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
1.2717 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77584.14539055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.46908664
PAW double counting = 64878.67486366 -64481.51931065
entropy T*S EENTRO = 0.02524443
eigenvalues EBANDS = -5546.25686314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32685031 eV
energy without entropy = -844.35209474 energy(sigma->0) = -844.33526512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3237099E+00 (-0.9442690E-01)
number of electron 560.0000227 magnetization
augmentation part 41.7221677 magnetization
Broyden mixing:
rms(total) = 0.59844E+00 rms(broyden)= 0.59841E+00
rms(prec ) = 0.61582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
1.0828 1.0828 2.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77686.06955836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.41091869
PAW double counting = 74710.57794633 -74313.49303946
entropy T*S EENTRO = 0.02462585
eigenvalues EBANDS = -5447.87955278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.00314043 eV
energy without entropy = -844.02776628 energy(sigma->0) = -844.01134905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4708824E-01 (-0.4115557E-01)
number of electron 560.0000226 magnetization
augmentation part 41.6524948 magnetization
Broyden mixing:
rms(total) = 0.85916E-01 rms(broyden)= 0.85870E-01
rms(prec ) = 0.97450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.5192 1.3422 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77815.09294040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.20321126
PAW double counting = 82472.61153653 -82076.07546417
entropy T*S EENTRO = 0.02528579
eigenvalues EBANDS = -5324.05320050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95605219 eV
energy without entropy = -843.98133798 energy(sigma->0) = -843.96448079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7570392E-04 (-0.6564188E-02)
number of electron 560.0000226 magnetization
augmentation part 41.6134696 magnetization
Broyden mixing:
rms(total) = 0.59168E-01 rms(broyden)= 0.59138E-01
rms(prec ) = 0.68623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
2.5588 1.5975 1.0097 1.0097 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77839.96861918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74604556
PAW double counting = 82084.13738581 -81687.57232341
entropy T*S EENTRO = 0.02555213
eigenvalues EBANDS = -5299.74953670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95597649 eV
energy without entropy = -843.98152861 energy(sigma->0) = -843.96449386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.4007238E-02 (-0.6922825E-03)
number of electron 560.0000226 magnetization
augmentation part 41.6245432 magnetization
Broyden mixing:
rms(total) = 0.32716E-01 rms(broyden)= 0.32706E-01
rms(prec ) = 0.42942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.5033 2.2758 1.0293 1.0293 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77853.86613722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89222104
PAW double counting = 81873.96728247 -81477.31939689
entropy T*S EENTRO = 0.02553002
eigenvalues EBANDS = -5286.07698796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95196925 eV
energy without entropy = -843.97749927 energy(sigma->0) = -843.96047926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3845381E-02 (-0.5716592E-03)
number of electron 560.0000226 magnetization
augmentation part 41.6239522 magnetization
Broyden mixing:
rms(total) = 0.12003E-01 rms(broyden)= 0.11988E-01
rms(prec ) = 0.22587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
2.8649 2.5038 1.1393 1.1393 0.9399 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77873.78418152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04988244
PAW double counting = 81533.12305474 -81136.40628740
entropy T*S EENTRO = 0.02569948
eigenvalues EBANDS = -5266.38181090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.94812387 eV
energy without entropy = -843.97382335 energy(sigma->0) = -843.95669036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1519042E-03 (-0.4140574E-03)
number of electron 560.0000226 magnetization
augmentation part 41.6287028 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.13236E-01
rms(prec ) = 0.18673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
3.0921 2.5324 1.0756 1.0756 1.1548 1.1548 0.8303 0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77888.25969152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13066363
PAW double counting = 81451.71219850 -81054.95144513
entropy T*S EENTRO = 0.02568650
eigenvalues EBANDS = -5252.03120705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.94827577 eV
energy without entropy = -843.97396227 energy(sigma->0) = -843.95683794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2507561E-02 (-0.2354275E-03)
number of electron 560.0000226 magnetization
augmentation part 41.6277219 magnetization
Broyden mixing:
rms(total) = 0.96767E-02 rms(broyden)= 0.96684E-02
rms(prec ) = 0.13287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
3.1600 2.5248 1.7219 1.0172 1.0172 1.0122 0.9100 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77898.08039878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17144003
PAW double counting = 81474.16560147 -81077.40016715
entropy T*S EENTRO = 0.02574622
eigenvalues EBANDS = -5242.25852443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95078333 eV
energy without entropy = -843.97652956 energy(sigma->0) = -843.95936541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3443900E-02 (-0.6224006E-04)
number of electron 560.0000226 magnetization
augmentation part 41.6264330 magnetization
Broyden mixing:
rms(total) = 0.46671E-02 rms(broyden)= 0.46645E-02
rms(prec ) = 0.74877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
4.6327 2.7704 2.4621 1.0594 1.0594 1.0711 1.0711 0.8912 0.8355 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77905.90211342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19503740
PAW double counting = 81550.67821108 -81153.91918048
entropy T*S EENTRO = 0.02575305
eigenvalues EBANDS = -5234.45745416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95422723 eV
energy without entropy = -843.97998029 energy(sigma->0) = -843.96281158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3780491E-02 (-0.8746709E-04)
number of electron 560.0000226 magnetization
augmentation part 41.6249317 magnetization
Broyden mixing:
rms(total) = 0.35827E-02 rms(broyden)= 0.35793E-02
rms(prec ) = 0.43646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
5.5379 2.8038 2.4964 1.0426 1.0426 1.2702 0.9649 0.9649 1.0664 0.8631
0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77914.66834296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21881839
PAW double counting = 81592.67366980 -81195.91911410
entropy T*S EENTRO = 0.02576403
eigenvalues EBANDS = -5225.71432219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95800772 eV
energy without entropy = -843.98377176 energy(sigma->0) = -843.96659574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1359124E-02 (-0.2591843E-04)
number of electron 560.0000226 magnetization
augmentation part 41.6246500 magnetization
Broyden mixing:
rms(total) = 0.26104E-02 rms(broyden)= 0.26086E-02
rms(prec ) = 0.30716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
5.7660 2.7941 2.4834 1.5092 1.0335 1.0335 0.9607 0.9607 0.9865 0.9865
0.8108 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77916.32643620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21828069
PAW double counting = 81582.81412819 -81186.06101003
entropy T*S EENTRO = 0.02576587
eigenvalues EBANDS = -5224.05561465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95936685 eV
energy without entropy = -843.98513272 energy(sigma->0) = -843.96795547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.5512670E-03 (-0.3473709E-05)
number of electron 560.0000226 magnetization
augmentation part 41.6248004 magnetization
Broyden mixing:
rms(total) = 0.16703E-02 rms(broyden)= 0.16699E-02
rms(prec ) = 0.20712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
6.2399 2.7194 2.5465 1.5657 0.9513 0.9513 1.2592 1.2592 1.0209 1.0209
1.0600 0.8012 0.8012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77916.72925958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21535329
PAW double counting = 81572.46296328 -81175.70950360
entropy T*S EENTRO = 0.02576330
eigenvalues EBANDS = -5223.65075411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95991812 eV
energy without entropy = -843.98568142 energy(sigma->0) = -843.96850588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.6810192E-03 (-0.3821868E-05)
number of electron 560.0000226 magnetization
augmentation part 41.6253323 magnetization
Broyden mixing:
rms(total) = 0.78833E-03 rms(broyden)= 0.78746E-03
rms(prec ) = 0.10440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
7.2348 3.3227 2.6247 2.4035 1.3430 1.0259 1.0259 1.0448 1.0448 0.9153
0.9153 0.8918 0.7746 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77917.14757771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20981925
PAW double counting = 81566.22658673 -81169.47230641
entropy T*S EENTRO = 0.02576068
eigenvalues EBANDS = -5223.22840097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96059913 eV
energy without entropy = -843.98635981 energy(sigma->0) = -843.96918603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.2940066E-03 (-0.1609648E-05)
number of electron 560.0000226 magnetization
augmentation part 41.6254193 magnetization
Broyden mixing:
rms(total) = 0.58618E-03 rms(broyden)= 0.58594E-03
rms(prec ) = 0.68690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
7.7743 3.5816 2.6890 2.4579 1.4706 1.1200 1.1200 0.9739 0.9739 1.0286
1.0286 0.9520 0.9520 0.7792 0.7792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77917.43701983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20802768
PAW double counting = 81564.58623269 -81167.83270981
entropy T*S EENTRO = 0.02576065
eigenvalues EBANDS = -5222.93670382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96089314 eV
energy without entropy = -843.98665379 energy(sigma->0) = -843.96948002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.7806811E-04 (-0.1708642E-05)
number of electron 560.0000226 magnetization
augmentation part 41.6252302 magnetization
Broyden mixing:
rms(total) = 0.48253E-03 rms(broyden)= 0.48196E-03
rms(prec ) = 0.52774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8134
7.7300 3.8339 2.7236 2.4579 1.6166 1.0911 1.0911 1.0548 1.0548 0.9455
0.9455 1.0234 1.0234 0.8390 0.7915 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77917.49314139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21024653
PAW double counting = 81565.35164479 -81168.59816917
entropy T*S EENTRO = 0.02576119
eigenvalues EBANDS = -5222.88283245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96097121 eV
energy without entropy = -843.98673240 energy(sigma->0) = -843.96955827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2506012E-04 (-0.2974611E-06)
number of electron 560.0000226 magnetization
augmentation part 41.6253059 magnetization
Broyden mixing:
rms(total) = 0.32780E-03 rms(broyden)= 0.32775E-03
rms(prec ) = 0.35757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
7.8554 4.0452 2.7306 2.4717 1.7107 1.2063 1.2063 1.2282 1.2282 0.9390
0.9390 1.0371 1.0371 0.9164 0.9164 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77917.45171245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20960428
PAW double counting = 81565.83753676 -81169.08335839
entropy T*S EENTRO = 0.02576133
eigenvalues EBANDS = -5222.92434710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96099627 eV
energy without entropy = -843.98675760 energy(sigma->0) = -843.96958338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1399737E-04 (-0.1794638E-06)
number of electron 560.0000226 magnetization
augmentation part 41.6252884 magnetization
Broyden mixing:
rms(total) = 0.17221E-03 rms(broyden)= 0.17208E-03
rms(prec ) = 0.19263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
7.8756 4.5456 2.9038 2.6066 2.1384 1.8061 1.1377 1.1377 0.9611 0.9611
1.0454 1.0454 1.0809 1.0809 0.8707 0.8707 0.7872 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77917.45823182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21040474
PAW double counting = 81566.45489462 -81169.70048731
entropy T*S EENTRO = 0.02576184
eigenvalues EBANDS = -5222.91887164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96101027 eV
energy without entropy = -843.98677210 energy(sigma->0) = -843.96959754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5507347E-05 (-0.6637113E-07)
number of electron 560.0000226 magnetization
augmentation part 41.6252884 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45942.70834831
-Hartree energ DENC = -77917.46800010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21140103
PAW double counting = 81566.60589150 -81169.85154657
entropy T*S EENTRO = 0.02576235
eigenvalues EBANDS = -5222.91004327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96101577 eV
energy without entropy = -843.98677812 energy(sigma->0) = -843.96960322
--------------------------------------------------------------------------------------------------------
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 -90.2341 2 -90.2594 3 -90.0942 4 -89.9796 5 -89.9918
6 -90.2146 7 -90.3281 8 -90.1282 9 -90.2062 10 -90.0452
11 -89.9556 12 -90.3279 13 -90.2031 14 -90.1770 15 -90.3753
16 -90.2390 17 -91.0323 18 -89.9928 19 -90.2867 20 -90.1849
21 -90.3339 22 -90.1681 23 -90.1371 24 -90.5784 25 -89.9744
26 -90.4603 27 -90.1810 28 -91.0754 29 -90.6809 30 -90.4541
31 -91.1452 32 -75.4836 33 -76.2138 34 -76.1279 35 -75.9249
36 -76.4977 37 -76.0407 38 -76.1224 39 -75.7518 40 -76.0708
41 -76.1497 42 -76.0789 43 -75.6687 44 -76.1371 45 -76.2212
46 -76.1406 47 -76.5910 48 -75.5110 49 -75.9206 50 -76.0823
51 -75.9956 52 -76.4744 53 -76.1416 54 -76.1364 55 -76.1037
56 -76.0604 57 -76.2106 58 -76.0605 59 -76.2550 60 -76.0714
61 -76.0307 62 -76.4211 63 -75.5124 64 -76.4020 65 -76.1107
66 -76.7890 67 -76.5457 68 -76.3367 69 -76.0924 70 -76.4694
71 -76.0811 72 -76.2501 73 -76.0638 74 -76.4267 75 -76.2086
76 -76.6204 77 -76.2317 78 -76.1966 79 -75.5381 80 -76.0189
81 -76.0709 82 -76.4146 83 -76.5365 84 -76.1483 85 -76.1338
86 -76.8002 87 -76.0601 88 -76.4183 89 -76.0480 90 -76.3445
91 -76.1222 92 -75.9591 93 -76.1364 94 -76.1239 95 -76.0973
96 -76.2899 97 -76.2048 98 -76.2196 99 -75.9161 100 -75.6614
101 -75.1251 102 -38.9716 103 -40.7163 104 -39.0099 105 -40.6829
106 -38.9829 107 -40.7557 108 -39.0145 109 -40.7473 110 -40.2672
111 -40.2414 112 -40.4469 113 -40.0737 114 -39.9849 115 -39.9186
116 -40.0365 117 -38.2030
E-fermi : -1.7399 XC(G=0): -6.1493 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7982 2.00000
3 -21.6675 2.00000
4 -21.5941 2.00000
5 -21.5559 2.00000
6 -21.4617 2.00000
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258 -3.0292 2.00000
259 -3.0157 2.00000
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262 -2.9484 2.00000
263 -2.9473 2.00000
264 -2.9189 2.00000
265 -2.8555 2.00000
266 -2.8259 2.00000
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268 -2.7897 2.00000
269 -2.7565 2.00000
270 -2.7384 2.00000
271 -2.7054 2.00000
272 -2.6465 2.00000
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274 -2.5938 2.00000
275 -2.5865 2.00000
276 -2.5225 2.00000
277 -2.4525 2.00001
278 -2.3887 2.00004
279 -1.9955 2.07011
280 -1.8837 1.93265
281 2.3715 -0.00000
282 3.0526 -0.00000
283 3.1787 -0.00000
284 3.7309 0.00000
285 4.2717 0.00000
286 4.3907 0.00000
287 4.4170 0.00000
288 4.4435 0.00000
289 4.6381 0.00000
290 4.6848 0.00000
291 4.8272 0.00000
292 4.9235 0.00000
293 5.1128 0.00000
294 5.1935 0.00000
295 5.2423 0.00000
296 5.2657 0.00000
297 5.3248 0.00000
298 5.3646 0.00000
299 5.4571 0.00000
300 5.4820 0.00000
301 5.5033 0.00000
302 5.5669 0.00000
303 5.6935 0.00000
304 5.7501 0.00000
305 5.8096 0.00000
306 5.8743 0.00000
307 5.9534 0.00000
308 5.9962 0.00000
309 6.0882 0.00000
310 6.0943 0.00000
311 6.1917 0.00000
312 6.2027 0.00000
313 6.2394 0.00000
314 6.2413 0.00000
315 6.3233 0.00000
316 6.3483 0.00000
317 6.3657 0.00000
318 6.4086 0.00000
319 6.4241 0.00000
320 6.4631 0.00000
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323 6.5739 0.00000
324 6.6135 0.00000
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328 6.7475 0.00000
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331 6.8415 0.00000
332 6.8536 0.00000
333 6.8788 0.00000
334 6.8943 0.00000
335 6.9274 0.00000
336 6.9539 0.00000
337 6.9838 0.00000
338 7.0277 0.00000
339 7.0613 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7662 2.00000
3 -21.7077 2.00000
4 -21.6258 2.00000
5 -21.5304 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
19.201 26.794 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.794 37.395 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
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-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.011 0.076 -0.081 -0.006 -0.033
-7.078 3.881 -0.118 -0.006 -0.042 0.047 0.003 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.011 -0.006 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
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-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 57490.29994 57503.10996-69050.89013 -42.49863 332.63823 -105.60286
Hartree 67521.95757 67240.70235-56845.16999 13.51782 380.07017 -70.98376
E(xc) -2608.98603 -2607.45223 -2608.53697 0.65374 -0.16873 -0.13048
Local ************************117996.36641 44.06090 -734.32376 150.37616
n-local -801.86598 -794.80886 -781.80372 -10.67027 -4.24366 -0.74653
augment 335.74433 331.47570 329.57517 0.47376 1.71964 1.74457
Kinetic 10530.62027 10463.12361 10429.38037 6.21326 24.77721 24.05212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8397787 -31.3287416 -47.4816734 11.7505908 0.4690926 -1.2907795
in kB -18.6108845 -22.5642641 -34.1982782 8.4632648 0.3378600 -0.9296732
external PRESSURE = -25.1244756 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.112E+03 -.119E+03 -.796E+03 -.131E+03 0.127E+03 0.787E+03 0.184E+02 -.775E+01 0.652E+01 -.231E-03 -.157E-03 0.451E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.185E-04 -.567E-04 -.976E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.177E-04 -.577E-04 -.622E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.617E-05 0.115E-04 0.568E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.270E-04 0.863E-04 -.500E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.414E-05 -.314E-04 0.284E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.551E-04 -.604E-04 -.484E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.128E-05 0.436E-06 0.933E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.532E-04 0.845E-04 -.289E-04
-.311E+02 0.389E+02 -.277E+02 0.366E+02 -.420E+02 0.232E+02 -.556E+01 0.313E+01 0.451E+01 0.551E-04 -.388E-04 0.661E-05
0.457E+02 0.544E+02 -.954E+02 -.516E+02 -.591E+02 0.920E+02 0.580E+01 0.466E+01 0.341E+01 -.200E-04 0.737E-05 0.323E-04
0.478E+02 -.750E+02 -.145E+03 -.528E+02 0.815E+02 0.145E+03 0.501E+01 -.656E+01 0.543E+00 -.399E-04 0.160E-04 0.573E-04
-.249E+02 0.747E+02 -.162E+03 0.273E+02 -.824E+02 0.162E+03 -.236E+01 0.774E+01 -.411E+00 -.900E-05 0.324E-04 0.135E-03
0.287E+02 -.378E+01 -.198E+03 -.329E+02 0.126E+01 0.205E+03 0.417E+01 0.254E+01 -.659E+01 -.438E-06 -.853E-05 0.108E-03
-.863E+02 -.272E+02 -.156E+03 0.931E+02 0.301E+02 0.156E+03 -.745E+01 -.270E+01 -.119E+01 0.557E-04 -.190E-04 0.488E-04
-.391E+02 0.122E+02 -.176E+03 0.455E+02 -.150E+02 0.183E+03 -.564E+01 0.287E+01 -.638E+01 -.396E-04 -.291E-04 -.134E-04
0.476E+02 -.541E+02 -.129E+03 -.473E+02 0.536E+02 0.128E+03 0.148E+01 -.123E+01 0.111E+01 -.232E-04 -.311E-05 0.968E-04
-----------------------------------------------------------------------------------------------
-.985E+02 -.756E+02 0.582E+02 0.519E-12 0.682E-12 0.273E-11 0.985E+02 0.756E+02 -.582E+02 -.124E-03 -.695E-03 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.001842 0.072515 0.137134
3.61639 1.20186 7.19583 -0.064466 -0.052180 -0.016741
2.95104 0.86053 14.26475 0.014758 -0.026253 -0.038679
0.95336 3.86737 3.50655 -0.009365 -0.028051 0.031621
0.88511 3.71588 10.83686 -0.128222 0.451798 -0.534172
3.39957 3.60760 5.35624 -0.009411 0.011566 -0.028416
3.34279 3.38793 12.57263 0.099705 0.070680 0.234324
1.23036 6.14443 8.94875 -0.100397 -0.210260 0.261021
3.67381 6.07690 7.18436 -0.022330 0.001904 0.095901
3.17180 5.78855 14.45650 0.354723 -0.021931 0.450252
1.08088 8.72505 3.43409 0.001477 -0.007503 0.014820
0.83505 8.52989 10.86021 0.265298 -0.129768 -0.033257
3.47900 8.48857 5.35309 -0.010536 -0.033946 -0.020925
3.34377 8.18195 12.62688 0.043442 -0.045230 0.061679
6.06295 1.68164 9.06016 0.025983 -0.048607 -0.147474
8.44711 0.95776 7.22042 0.074308 -0.020833 -0.050280
7.93117 1.18515 14.44753 -0.079487 -0.015153 0.034363
5.78885 3.58967 3.47989 0.043993 -0.029591 0.041286
5.82152 4.13223 10.79981 -0.283304 0.835430 -0.179701
8.22723 3.38064 5.37634 0.024356 0.045175 -0.030483
8.14239 3.44023 12.55633 0.022985 -0.016175 0.007811
6.13485 6.60862 9.02305 -0.059253 -0.062300 0.168288
8.50944 5.88563 7.14719 0.059481 0.031149 0.074653
7.96651 6.39679 15.25946 -0.639213 -0.208959 0.012426
5.86005 8.46696 3.45793 0.044853 0.001259 0.056069
5.72428 9.00627 10.85230 0.344994 -0.651118 0.615715
8.32562 8.27961 5.30484 0.003844 0.009496 -0.052514
8.17387 8.33989 12.76208 -0.015476 0.097875 -0.028349
9.40191 3.77340 15.24465 0.054073 -0.071743 0.035978
5.29334 2.09511 15.23244 -0.098203 0.606994 0.329016
5.60714 4.98668 16.56989 0.115993 0.081315 0.003938
0.67119 0.16173 2.42132 -0.009116 -0.012728 -0.002788
0.76780 0.29346 10.27278 -0.116858 0.024319 -0.100876
2.91128 2.35946 6.28834 0.002724 0.021760 0.007457
2.94946 1.82274 12.93979 -0.029651 0.053691 -0.041640
1.47831 2.63152 2.52086 0.010081 0.032890 -0.011074
1.49556 2.70844 9.72226 -0.021476 -0.159991 -0.098992
4.04844 4.78404 6.27610 0.022267 -0.086837 -0.034910
3.47950 4.28023 13.94928 0.035349 -0.028923 0.040960
4.50654 3.02370 4.31286 0.040461 -0.020521 -0.016488
4.34341 3.66693 11.26079 -0.502837 -0.665094 1.262820
2.14386 4.25717 4.55451 -0.051377 0.023059 -0.008556
1.90738 3.96315 12.03700 0.013676 0.019803 0.007129
2.57870 0.69806 8.34730 0.037064 -0.003442 -0.043829
1.47445 0.69970 14.93249 -0.071114 0.003005 0.005254
0.11021 1.42344 7.87481 -0.045413 0.024231 -0.053028
8.73499 2.24537 15.41966 0.022373 0.056972 0.025619
0.46855 5.08377 2.57039 -0.004057 -0.005547 0.003080
0.66453 5.14960 10.10374 -0.252108 0.160034 -0.452924
2.97805 7.24526 6.28421 -0.016539 0.062527 -0.034448
3.67163 6.69675 13.18276 0.079236 0.128750 0.137981
1.58928 7.44464 2.49881 0.006842 -0.009049 -0.004517
1.37728 7.59736 9.65529 -0.024710 0.111880 0.019002
4.08337 9.68223 6.28579 0.020519 -0.042300 -0.006021
3.65334 9.19901 13.85891 -0.019099 -0.075750 -0.068327
4.61780 7.90053 4.34818 0.025784 0.003250 0.000351
4.25961 8.49336 11.33067 0.252190 0.082296 -0.247261
2.24916 9.12422 4.50229 -0.034320 0.025906 -0.000007
1.79577 8.43034 12.17358 0.029662 -0.030191 0.006054
2.67365 5.63953 8.39714 0.066630 0.022280 -0.089786
0.25361 6.27231 7.66067 -0.019904 0.061689 -0.096088
9.02032 5.25419 15.90410 -0.110963 0.089875 0.025093
5.41072 9.63904 2.44869 0.006989 -0.012169 -0.010266
5.58200 0.79556 10.34351 0.081593 -0.036469 0.208478
7.93904 1.91280 6.00913 -0.028545 0.038254 0.010973
7.63600 1.95141 13.02541 0.033828 0.033915 -0.029393
6.31234 2.32119 2.53686 -0.015712 0.018276 -0.009061
6.39338 3.17739 9.61049 0.077790 -0.068013 0.158707
8.53974 4.34863 6.64330 -0.012624 -0.100648 -0.061991
8.96481 4.17555 13.72611 0.026659 0.034814 0.011947
9.47558 3.22251 4.35528 0.066326 -0.026649 -0.027317
9.19630 3.19497 11.41241 1.116711 -0.317448 -1.781719
6.95325 3.96298 4.55802 -0.056940 0.015983 -0.012610
6.85378 4.24899 12.05324 0.008956 0.012693 -0.018376
7.36775 0.96360 8.43014 -0.075042 0.022797 0.049540
6.51098 0.94440 15.25111 -0.120492 0.130411 0.010961
4.92637 1.82554 7.91693 0.055155 0.012702 0.054358
3.82802 1.44948 15.51894 0.175212 -0.011446 -0.013464
5.37401 4.77851 2.47698 -0.007395 0.005553 -0.033316
5.70209 5.65574 10.26315 -0.185171 0.068418 -0.359221
8.02405 6.79255 5.89061 -0.033105 0.051532 -0.023863
8.12103 7.00200 13.71539 0.094140 -0.133112 0.172809
6.35244 7.18407 2.51896 0.010790 0.010527 -0.009115
6.29235 8.10836 9.62738 -0.007818 0.101278 -0.088658
8.64195 9.21814 6.59683 0.009119 -0.040720 -0.009260
8.63585 9.53130 13.90557 0.026273 0.010883 -0.014870
9.57290 8.14634 4.28435 0.075325 -0.024538 -0.013536
9.10077 8.08767 11.38626 -0.731017 0.338541 1.667871
7.05564 8.87635 4.48975 -0.072114 0.043980 -0.030792
6.73068 8.83903 12.16360 0.031487 0.003038 -0.000591
7.53745 6.07474 8.42896 -0.007931 -0.012788 -0.034903
6.50604 5.62657 15.29985 -0.220731 0.218402 0.615968
5.04257 6.65376 7.83014 -0.012007 0.018893 -0.075120
3.98533 5.91693 15.95086 0.436501 -0.501233 -0.387931
5.48933 3.33166 16.26994 -0.561841 0.757897 -0.143747
5.28122 2.62998 13.66806 -0.012318 -0.118340 0.004916
8.08311 7.59759 16.37334 0.020444 -0.064866 -0.049270
1.18178 3.56654 15.76980 -0.037117 -0.050884 -0.038291
1.62792 6.29507 14.66725 0.250596 -0.019429 0.230405
6.66073 4.74974 17.90036 -0.797648 0.614299 -0.266977
4.26753 6.19677 18.19904 -0.900234 -0.022497 -2.434072
0.97890 1.10553 2.51757 0.002728 -0.016273 -0.008187
1.91994 2.91559 1.70414 0.007060 -0.015748 0.004025
0.90863 5.97807 2.57133 0.008391 0.006015 -0.003585
2.02044 7.69333 1.66475 -0.000357 -0.012555 0.017827
5.74587 0.83143 2.53578 0.004394 -0.013279 -0.023309
6.68857 2.58671 1.68167 0.002185 -0.011478 0.007824
5.74850 5.70069 2.54215 0.014119 0.015274 -0.004125
6.74205 7.43679 1.66582 0.007027 -0.017770 0.013739
5.99173 2.22333 13.12360 -0.021966 -0.011817 -0.031606
0.79650 0.14453 14.50282 -0.078209 -0.039419 -0.020862
7.48333 8.35779 16.27986 0.029879 -0.024495 -0.002172
1.44589 2.62252 15.80525 0.004062 0.046852 -0.006240
1.15273 5.97803 15.45810 -0.014098 0.020108 0.046031
7.56712 5.10412 18.01810 -0.619614 0.209373 -0.457362
4.86278 5.90586 18.87198 0.761369 0.034553 1.037994
3.73485 6.50534 17.16066 1.776862 -1.676574 0.576255
-----------------------------------------------------------------------------------
total drift: 0.029668 0.027243 0.038649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.9610157738 eV
energy without entropy= -843.9867781230 energy(sigma->0) = -843.96960322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.990 0.506 2.127
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.921 0.468 1.993
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.951 0.468 2.043
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 0.989 0.518 2.132
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 2.049
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.928 0.452 1.996
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.938
29 0.623 0.955 0.473 2.050
30 0.624 0.964 0.484 2.072
31 0.591 0.787 0.339 1.716
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 1.235 2.995 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.221
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 2.985 0.006 4.228
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 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
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 3.001 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.950 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 2.970 0.005 4.204
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 4.189
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 1.241 2.951 0.006 4.199
93 1.231 3.007 0.005 4.242
94 1.247 2.881 0.005 4.132
95 1.231 2.970 0.005 4.205
96 1.246 2.980 0.010 4.236
97 1.244 2.953 0.011 4.207
98 1.246 2.955 0.011 4.212
99 1.245 2.955 0.011 4.211
100 1.239 2.933 0.009 4.181
101 1.226 2.933 0.007 4.166
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.154 0.007 0.001 0.162
117 0.092 0.004 0.000 0.095
--------------------------------------------------
tot 108.02 238.90 15.92 362.84
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1099.143
User time (sec): 905.150
System time (sec): 193.993
Elapsed time (sec): 1099.518
Maximum memory used (kb): 941520.
Average memory used (kb): N/A
Minor page faults: 298935
Major page faults: 0
Voluntary context switches: 22802