iterations/neb0_image05_iter62_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 17:02:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.592 0.617- 39 1.62 94 1.63 51 1.64 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 57 1.61 51 1.62 59 1.63 55 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 0.811 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 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 0.815 0.658 0.652- 92 1.62 97 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 1.67
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.223 0.650- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.567 0.516 0.707- 95 1.66 92 1.67 100 1.70 94 1.75 101 2.04
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.185 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.436 0.595- 10 1.62 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.563- 14 1.62 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 0.591- 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 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.680- 29 1.66 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 0.783 0.202 0.556- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 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 0.835 0.719 0.587- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.668 0.583 0.656- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.426 0.597 0.674- 10 1.63 31 1.75
95 0.552 0.349 0.695- 30 1.61 31 1.66
96 0.540 0.270 0.583- 110 0.99 30 1.65
97 0.833 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.650 0.631- 114 0.98 10 1.64
100 0.675 0.514 0.763- 115 0.97 31 1.70
101 0.439 0.583 0.770- 117 0.99 116 0.99 31 2.04
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.99
111 0.080 0.015 0.619- 45 0.98
112 0.771 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.125 0.611 0.662- 99 0.98
115 0.773 0.529 0.758- 100 0.97
116 0.499 0.631 0.798- 101 0.99
117 0.393 0.652 0.746- 101 0.99
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
0.301553130 0.087528620 0.608597180
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342504070 0.345919200 0.536226190
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332134170 0.591544660 0.616899530
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344078310 0.838329160 0.538975560
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810788480 0.124309570 0.617559190
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835843630 0.354061940 0.535947310
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815455710 0.657854900 0.652292880
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838287180 0.855941180 0.545270830
0.964308640 0.388297320 0.650947450
0.538453540 0.223051090 0.650499930
0.566836110 0.516414460 0.706594240
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300638350 0.184983440 0.551381250
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.354745270 0.436323480 0.594601990
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195680870 0.406384780 0.513610060
0.264636230 0.071637870 0.356300840
0.149648040 0.071394020 0.637168370
0.011309780 0.146078830 0.336132900
0.896758150 0.231826290 0.658779590
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382004900 0.687548950 0.563492790
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374952230 0.944187630 0.591437810
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185092920 0.861865360 0.519619930
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922354140 0.538862550 0.679597100
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783152850 0.201739720 0.556477150
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921190640 0.429334110 0.585933530
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703871960 0.437043260 0.514425960
0.756106810 0.098888730 0.359836870
0.665077480 0.107102460 0.652578810
0.505562790 0.187344010 0.337930610
0.391387380 0.149478570 0.661891400
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834782230 0.718828490 0.586791510
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881564260 0.979445930 0.594793120
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690988440 0.907026600 0.519340560
0.773522520 0.623413830 0.359786520
0.667941000 0.582756090 0.656093740
0.517488120 0.682834440 0.334225970
0.426487460 0.597188570 0.674465760
0.551665430 0.349472520 0.694698530
0.539893530 0.269727780 0.582671900
0.832737730 0.781483020 0.699257750
0.121095440 0.367239760 0.673150210
0.177549460 0.650215510 0.630547780
0.674767250 0.514084950 0.763397330
0.438989470 0.582960230 0.769983540
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
0.613718140 0.226311020 0.560259890
0.079637720 0.014514490 0.618879210
0.771101720 0.859197170 0.695016730
0.148446100 0.270373580 0.674111850
0.125482470 0.610909090 0.662209060
0.772824000 0.529448350 0.758169810
0.499142260 0.630651280 0.797954300
0.392691560 0.652425790 0.745665710
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
0.30155313 0.08752862 0.60859718
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34250407 0.34591920 0.53622619
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33213417 0.59154466 0.61689953
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34407831 0.83832916 0.53897556
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81078848 0.12430957 0.61755919
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83584363 0.35406194 0.53594731
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81545571 0.65785490 0.65229288
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83828718 0.85594118 0.54527083
0.96430864 0.38829732 0.65094745
0.53845354 0.22305109 0.65049993
0.56683611 0.51641446 0.70659424
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30063835 0.18498344 0.55138125
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35474527 0.43632348 0.59460199
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19568087 0.40638478 0.51361006
0.26463623 0.07163787 0.35630084
0.14964804 0.07139402 0.63716837
0.01130978 0.14607883 0.33613290
0.89675815 0.23182629 0.65877959
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38200490 0.68754895 0.56349279
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37495223 0.94418763 0.59143781
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18509292 0.86186536 0.51961993
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92235414 0.53886255 0.67959710
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78315285 0.20173972 0.55647715
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92119064 0.42933411 0.58593353
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70387196 0.43704326 0.51442596
0.75610681 0.09888873 0.35983687
0.66507748 0.10710246 0.65257881
0.50556279 0.18734401 0.33793061
0.39138738 0.14947857 0.66189140
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83478223 0.71882849 0.58679151
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88156426 0.97944593 0.59479312
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69098844 0.90702660 0.51934056
0.77352252 0.62341383 0.35978652
0.66794100 0.58275609 0.65609374
0.51748812 0.68283444 0.33422597
0.42648746 0.59718857 0.67446576
0.55166543 0.34947252 0.69469853
0.53989353 0.26972778 0.58267190
0.83273773 0.78148302 0.69925775
0.12109544 0.36723976 0.67315021
0.17754946 0.65021551 0.63054778
0.67476725 0.51408495 0.76339733
0.43898947 0.58296023 0.76998354
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
0.61371814 0.22631102 0.56025989
0.07963772 0.01451449 0.61887921
0.77110172 0.85919717 0.69501673
0.14844610 0.27037358 0.67411185
0.12548247 0.61090909 0.66220906
0.77282400 0.52944835 0.75816981
0.49914226 0.63065128 0.79795430
0.39269156 0.65242579 0.74566571
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93843020 0.85290688 14.25801998
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33746926 3.37074738 12.56253559
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23642164 5.76420046 14.45252478
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35280916 8.16894760 12.62694695
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90058240 1.21131223 14.46797908
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14472780 3.45009284 12.55600208
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94606138 6.41034866 15.28170886
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.16853853 8.34056476 12.77443052
9.39653197 3.78369334 15.25018856
5.24686360 2.17348120 15.23970420
5.52343244 5.03210775 16.55386374
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92951629 1.80253783 12.91758348
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.45675143 4.25167561 13.93014515
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90677702 3.95994334 12.03269213
2.57870011 0.69806233 8.34730206
1.45821839 0.69568618 14.92737668
0.11020612 1.42343886 7.87481402
8.73829838 2.25898955 15.43367743
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72237799 6.69969698 13.20132877
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65365451 9.20046641 13.85601575
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80360464 8.39829186 12.17348944
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98771389 5.25084912 15.92138339
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63129198 1.96581639 13.03696860
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97637638 4.18356895 13.72706324
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85875362 4.25868938 12.05180677
7.36774671 0.96360343 8.43014304
6.48072779 1.04364064 15.28840754
4.92636561 1.82553998 7.91693019
3.81380387 1.45656702 15.50657991
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13438518 7.00449483 13.74716372
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59024425 9.54403456 13.93462288
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73321248 8.83835744 12.16694445
7.53745096 6.07474385 8.42896346
6.50863085 5.67856182 15.37075419
5.04256984 6.65375729 7.83013907
4.15583029 5.81919653 15.80116800
5.37560448 3.40537207 16.27517486
5.26089532 2.62831380 13.65065082
8.11446292 7.61502062 16.38198680
1.17999272 3.57850174 15.77034771
1.73009875 6.33590800 14.77227161
6.57514801 5.00940826 17.88462836
4.27765387 5.68055103 18.03892798
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
5.98026595 2.20524700 13.12558942
0.77601543 0.14143384 14.49890409
7.51386191 8.37229217 16.28262955
1.44650630 2.63460668 15.79287671
1.22274134 5.95289366 15.51402195
7.53064436 5.15911415 17.76215969
4.86380191 6.14526788 18.69421800
3.82651222 6.35744567 17.46921764
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4226768E+04 (-0.2387514E+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 = 46156.34262274
-Hartree energ DENC = -76265.31247613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20128408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01040940
eigenvalues EBANDS = -1937.53325715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.76849934 eV
energy without entropy = 4226.75808994 energy(sigma->0) = 4226.76502954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4656827E+04 (-0.4561532E+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 = 46156.34262274
-Hartree energ DENC = -76265.31247613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20128408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01372713
eigenvalues EBANDS = -6594.36352485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.05845062 eV
energy without entropy = -430.07217776 energy(sigma->0) = -430.06302634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124454E+03 (-0.5102036E+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 = 46156.34262274
-Hartree energ DENC = -76265.31247613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20128408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04565393
eigenvalues EBANDS = -7106.84083175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.50383072 eV
energy without entropy = -942.54948466 energy(sigma->0) = -942.51904870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224482E+02 (-0.1219859E+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 = 46156.34262274
-Hartree energ DENC = -76265.31247613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20128408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04574482
eigenvalues EBANDS = -7119.08574333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74865143 eV
energy without entropy = -954.79439624 energy(sigma->0) = -954.76389970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4018930E+00 (-0.4013540E+00)
number of electron 560.0000157 magnetization
augmentation part 51.8864989 magnetization
Broyden mixing:
rms(total) = 0.81120E+01 rms(broyden)= 0.81065E+01
rms(prec ) = 0.84244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -76265.31247613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20128408
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04516446
eigenvalues EBANDS = -7119.48705598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15054442 eV
energy without entropy = -955.19570888 energy(sigma->0) = -955.16559924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080570E+03 (-0.4698699E+02)
number of electron 560.0000134 magnetization
augmentation part 42.2552680 magnetization
Broyden mixing:
rms(total) = 0.37444E+01 rms(broyden)= 0.37421E+01
rms(prec ) = 0.37779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -77586.06913679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.93278251
PAW double counting = 45832.56075506 -45435.88715398
entropy T*S EENTRO = 0.03126126
eigenvalues EBANDS = -5750.72181256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09351076 eV
energy without entropy = -847.12477203 energy(sigma->0) = -847.10393119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5280813E+00 (-0.1479700E+01)
number of electron 560.0000134 magnetization
augmentation part 41.5616740 magnetization
Broyden mixing:
rms(total) = 0.14587E+01 rms(broyden)= 0.14585E+01
rms(prec ) = 0.14880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -77806.04235645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07533807
PAW double counting = 65340.61291225 -64943.61735749
entropy T*S EENTRO = 0.04821142
eigenvalues EBANDS = -5541.70197099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56542945 eV
energy without entropy = -846.61364088 energy(sigma->0) = -846.58149993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3858844E+00 (-0.1021325E+00)
number of electron 560.0000130 magnetization
augmentation part 41.7800691 magnetization
Broyden mixing:
rms(total) = 0.60530E+00 rms(broyden)= 0.60518E+00
rms(prec ) = 0.62629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
1.0754 1.0754 2.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -77916.26566047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95830399
PAW double counting = 75237.94560200 -74840.97810980
entropy T*S EENTRO = 0.09135816
eigenvalues EBANDS = -5434.99083270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17954509 eV
energy without entropy = -846.27090325 energy(sigma->0) = -846.20999781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.2137172E-01 (-0.5507480E-01)
number of electron 560.0000135 magnetization
augmentation part 41.7227239 magnetization
Broyden mixing:
rms(total) = 0.18355E+00 rms(broyden)= 0.18298E+00
rms(prec ) = 0.20912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.5026 1.0935 1.0935 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78046.73701294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51431853
PAW double counting = 82611.32709724 -82214.88512372
entropy T*S EENTRO = 0.08741128
eigenvalues EBANDS = -5309.52465749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15817337 eV
energy without entropy = -846.24558465 energy(sigma->0) = -846.18731046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.6926661E-01 (-0.2303337E-01)
number of electron 560.0000131 magnetization
augmentation part 41.6954839 magnetization
Broyden mixing:
rms(total) = 0.17321E+00 rms(broyden)= 0.17267E+00
rms(prec ) = 0.19185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.5059 1.0975 1.0975 0.4363 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78070.61807299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15930357
PAW double counting = 82945.52140265 -82549.10613338
entropy T*S EENTRO = 0.11066384
eigenvalues EBANDS = -5286.21586418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08890676 eV
energy without entropy = -846.19957060 energy(sigma->0) = -846.12579470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3169463E-01 (-0.7444050E-02)
number of electron 560.0000135 magnetization
augmentation part 41.6828952 magnetization
Broyden mixing:
rms(total) = 0.12342E+00 rms(broyden)= 0.12312E+00
rms(prec ) = 0.14111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.5330 1.1109 1.1109 0.5911 0.5911 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78073.36046092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23305300
PAW double counting = 82885.33163332 -82488.90096958
entropy T*S EENTRO = 0.11378832
eigenvalues EBANDS = -5283.53405000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05721213 eV
energy without entropy = -846.17100044 energy(sigma->0) = -846.09514157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.6349587E-02 (-0.1446458E-01)
number of electron 560.0000129 magnetization
augmentation part 41.6834280 magnetization
Broyden mixing:
rms(total) = 0.94813E-01 rms(broyden)= 0.94203E-01
rms(prec ) = 0.10921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.5437 1.4361 0.9738 0.9738 0.6477 0.6477 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78085.07450834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35161949
PAW double counting = 82822.43371423 -82425.96632345
entropy T*S EENTRO = 0.12078148
eigenvalues EBANDS = -5271.97593969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05086254 eV
energy without entropy = -846.17164402 energy(sigma->0) = -846.09112303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.8016027E-02 (-0.3879971E-02)
number of electron 560.0000129 magnetization
augmentation part 41.6780417 magnetization
Broyden mixing:
rms(total) = 0.96124E-01 rms(broyden)= 0.95595E-01
rms(prec ) = 0.11184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.5557 1.8393 1.0370 1.0370 0.6673 0.6673 0.5042 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78102.58010590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56652890
PAW double counting = 82497.25973193 -82100.71713003
entropy T*S EENTRO = 0.12748986
eigenvalues EBANDS = -5254.75915501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04284651 eV
energy without entropy = -846.17033638 energy(sigma->0) = -846.08534313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) : 0.7561342E-02 (-0.1727544E-02)
number of electron 560.0000133 magnetization
augmentation part 41.6752302 magnetization
Broyden mixing:
rms(total) = 0.61846E-01 rms(broyden)= 0.60756E-01
rms(prec ) = 0.75256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
2.5571 2.0067 1.0352 1.0352 0.9507 0.6030 0.6030 0.4390 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78114.04697549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70473921
PAW double counting = 82361.02710875 -81964.46019549
entropy T*S EENTRO = 0.12329571
eigenvalues EBANDS = -5243.44305159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03528517 eV
energy without entropy = -846.15858088 energy(sigma->0) = -846.07638374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.5855823E-02 (-0.3359524E-02)
number of electron 560.0000131 magnetization
augmentation part 41.6782243 magnetization
Broyden mixing:
rms(total) = 0.22311E-01 rms(broyden)= 0.21810E-01
rms(prec ) = 0.32942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
2.5646 2.3172 1.1006 1.1006 0.5957 0.5957 0.9406 0.7506 0.4420 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78125.48584476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73892338
PAW double counting = 82243.10923568 -81846.50241575
entropy T*S EENTRO = 0.12838604
eigenvalues EBANDS = -5232.07750767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02942935 eV
energy without entropy = -846.15781538 energy(sigma->0) = -846.07222469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.8895364E-03 (-0.4323253E-03)
number of electron 560.0000131 magnetization
augmentation part 41.6795000 magnetization
Broyden mixing:
rms(total) = 0.21492E-01 rms(broyden)= 0.21345E-01
rms(prec ) = 0.30415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.6472 2.6037 1.0853 1.0853 0.9052 0.9052 0.6011 0.6011 0.5103 0.3004
0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78137.49750384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80342722
PAW double counting = 82169.47491456 -81772.84616161
entropy T*S EENTRO = 0.13227314
eigenvalues EBANDS = -5220.15528301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02853981 eV
energy without entropy = -846.16081295 energy(sigma->0) = -846.07263086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.4134091E-03 (-0.1115611E-02)
number of electron 560.0000131 magnetization
augmentation part 41.6790184 magnetization
Broyden mixing:
rms(total) = 0.29716E-01 rms(broyden)= 0.29456E-01
rms(prec ) = 0.37471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.8673 2.5980 1.1367 1.1367 1.1375 1.1375 0.6026 0.6026 0.6552 0.4372
0.2968 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78145.76857111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84784897
PAW double counting = 82110.13048550 -81713.48766218
entropy T*S EENTRO = 0.13064732
eigenvalues EBANDS = -5211.94149546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02895322 eV
energy without entropy = -846.15960054 energy(sigma->0) = -846.07250233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.8976396E-03 (-0.4200395E-03)
number of electron 560.0000131 magnetization
augmentation part 41.6784460 magnetization
Broyden mixing:
rms(total) = 0.10642E-01 rms(broyden)= 0.10467E-01
rms(prec ) = 0.14816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
3.2408 2.5914 1.8264 1.1785 1.1083 1.1083 0.6033 0.6033 0.7589 0.7589
0.4381 0.2965 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78155.61946900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88588854
PAW double counting = 82121.34851047 -81724.70379926
entropy T*S EENTRO = 0.13451077
eigenvalues EBANDS = -5202.13528612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02985086 eV
energy without entropy = -846.16436163 energy(sigma->0) = -846.07468778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4199735E-02 (-0.2101247E-03)
number of electron 560.0000131 magnetization
augmentation part 41.6777349 magnetization
Broyden mixing:
rms(total) = 0.68427E-02 rms(broyden)= 0.67947E-02
rms(prec ) = 0.93561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
3.8945 2.5774 2.2231 1.0758 1.0758 1.0059 1.0059 0.6032 0.6032 0.6729
0.6729 0.4349 0.2966 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78166.29700733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91654660
PAW double counting = 82165.56450475 -81768.92302192
entropy T*S EENTRO = 0.13581330
eigenvalues EBANDS = -5191.49067972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03405060 eV
energy without entropy = -846.16986390 energy(sigma->0) = -846.07932170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2343915E-02 (-0.9799781E-04)
number of electron 560.0000131 magnetization
augmentation part 41.6777139 magnetization
Broyden mixing:
rms(total) = 0.61532E-02 rms(broyden)= 0.61271E-02
rms(prec ) = 0.76806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1590
4.0765 2.5741 2.3096 1.1183 1.1183 1.0155 1.0155 0.6032 0.6032 0.7187
0.7187 0.5456 0.4335 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78171.23737077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92519183
PAW double counting = 82180.23656721 -81783.59509634
entropy T*S EENTRO = 0.13681956
eigenvalues EBANDS = -5186.56229973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03639451 eV
energy without entropy = -846.17321407 energy(sigma->0) = -846.08200103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1276400E-02 (-0.2136708E-04)
number of electron 560.0000131 magnetization
augmentation part 41.6777416 magnetization
Broyden mixing:
rms(total) = 0.37520E-02 rms(broyden)= 0.37433E-02
rms(prec ) = 0.49854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
4.6727 2.5935 2.5935 1.2351 1.2351 1.0812 1.0812 0.6031 0.6031 0.8108
0.8108 0.7064 0.6144 0.4341 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78173.04723165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92535578
PAW double counting = 82189.09849587 -81792.45733567
entropy T*S EENTRO = 0.13697237
eigenvalues EBANDS = -5184.75372134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03767091 eV
energy without entropy = -846.17464328 energy(sigma->0) = -846.08332837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1924252E-02 (-0.1884372E-04)
number of electron 560.0000131 magnetization
augmentation part 41.6776014 magnetization
Broyden mixing:
rms(total) = 0.37646E-02 rms(broyden)= 0.37457E-02
rms(prec ) = 0.45346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
5.7344 2.6500 2.5366 1.8465 1.2091 1.0733 1.0733 0.9276 0.9276 0.6031
0.6031 0.6781 0.6781 0.5926 0.4344 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78175.75980681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92605519
PAW double counting = 82204.38479963 -81807.74481097
entropy T*S EENTRO = 0.13675797
eigenvalues EBANDS = -5182.04238391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03959516 eV
energy without entropy = -846.17635313 energy(sigma->0) = -846.08518115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2850
total energy-change (2. order) :-0.8297595E-03 (-0.6186226E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6775316 magnetization
Broyden mixing:
rms(total) = 0.19527E-02 rms(broyden)= 0.19420E-02
rms(prec ) = 0.22976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
6.0410 2.6701 2.3740 2.0760 1.5038 1.0609 1.0609 0.9835 0.9835 0.6031
0.6031 0.7486 0.7486 0.6912 0.5953 0.4346 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78177.18493706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92750807
PAW double counting = 82201.66235679 -81805.02140525
entropy T*S EENTRO = 0.13695293
eigenvalues EBANDS = -5180.62069414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04042492 eV
energy without entropy = -846.17737786 energy(sigma->0) = -846.08607590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.4282924E-03 (-0.4980749E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6775439 magnetization
Broyden mixing:
rms(total) = 0.21835E-02 rms(broyden)= 0.21723E-02
rms(prec ) = 0.25043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
6.5346 2.8038 2.3456 2.3456 1.3758 0.6031 0.6031 1.0366 1.0366 1.0702
1.0702 0.8661 0.8661 0.7562 0.7562 0.5804 0.4345 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78177.65677450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92718464
PAW double counting = 82198.73209320 -81802.09087772
entropy T*S EENTRO = 0.13710600
eigenvalues EBANDS = -5180.14937856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04085322 eV
energy without entropy = -846.17795922 energy(sigma->0) = -846.08655522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2635825E-03 (-0.1444297E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6775132 magnetization
Broyden mixing:
rms(total) = 0.81921E-03 rms(broyden)= 0.81081E-03
rms(prec ) = 0.99204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
7.3055 3.1266 2.5299 2.2773 2.2773 0.6031 0.6031 0.9880 0.9880 1.1094
1.1094 0.9860 0.8495 0.8495 0.7737 0.7737 0.5845 0.4345 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78177.88865701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92705295
PAW double counting = 82198.61635950 -81801.97565457
entropy T*S EENTRO = 0.13690307
eigenvalues EBANDS = -5179.91691448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04111680 eV
energy without entropy = -846.17801987 energy(sigma->0) = -846.08675116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1937249E-03 (-0.1351373E-05)
number of electron 560.0000131 magnetization
augmentation part 41.6774554 magnetization
Broyden mixing:
rms(total) = 0.48438E-03 rms(broyden)= 0.47248E-03
rms(prec ) = 0.56664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
7.6901 3.5410 2.5378 2.3543 2.3543 1.2832 1.0388 1.0388 0.6031 0.6031
1.0211 1.0211 0.9065 0.9065 0.8326 0.7554 0.7554 0.5840 0.4345 0.2966
0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78178.07362075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92780137
PAW double counting = 82198.55017032 -81801.91007970
entropy T*S EENTRO = 0.13677348
eigenvalues EBANDS = -5179.73214898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04131052 eV
energy without entropy = -846.17808400 energy(sigma->0) = -846.08690168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4726795E-04 (-0.4507118E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6774473 magnetization
Broyden mixing:
rms(total) = 0.29965E-03 rms(broyden)= 0.29911E-03
rms(prec ) = 0.35857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.7627 3.9261 2.5059 2.3935 2.3935 1.4255 0.6031 0.6031 1.0960 1.0960
0.9578 0.9578 1.0291 1.0291 0.7627 0.7627 0.7998 0.7998 0.5850 0.4345
0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78178.09412743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92776298
PAW double counting = 82197.85214395 -81801.21196659
entropy T*S EENTRO = 0.13674606
eigenvalues EBANDS = -5179.71171050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04135779 eV
energy without entropy = -846.17810386 energy(sigma->0) = -846.08693981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1610942E-04 (-0.2425340E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6774720 magnetization
Broyden mixing:
rms(total) = 0.18739E-03 rms(broyden)= 0.18627E-03
rms(prec ) = 0.21382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
7.8640 4.1841 2.6038 2.4513 2.4513 0.6031 0.6031 1.3086 1.0013 1.0013
1.1656 1.1656 0.9077 0.9077 1.0059 0.8863 0.8863 0.7605 0.7605 0.5849
0.4345 0.2966 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78178.07253419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92757867
PAW double counting = 82197.55884729 -81800.91854630
entropy T*S EENTRO = 0.13671303
eigenvalues EBANDS = -5179.73322613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04137390 eV
energy without entropy = -846.17808693 energy(sigma->0) = -846.08694491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5417838E-05 (-0.1023292E-06)
number of electron 560.0000131 magnetization
augmentation part 41.6774720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.34262274
-Hartree energ DENC = -78178.07137428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92768029
PAW double counting = 82197.45484093 -81800.81449961
entropy T*S EENTRO = 0.13669486
eigenvalues EBANDS = -5179.73451524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04137932 eV
energy without entropy = -846.17807418 energy(sigma->0) = -846.08694427
--------------------------------------------------------------------------------------------------------
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 -90.0562 2 -90.0596 3 -90.0900 4 -89.8238 5 -89.8629
6 -90.0254 7 -90.2117 8 -89.9437 9 -89.9932 10 -89.8050
11 -89.8253 12 -90.2268 13 -90.0232 14 -90.1176 15 -90.2014
16 -90.0142 17 -90.9999 18 -89.8278 19 -90.1718 20 -89.9827
21 -90.2768 22 -89.9742 23 -89.9069 24 -90.4080 25 -89.8292
26 -90.3593 27 -89.9938 28 -91.0865 29 -90.6448 30 -90.4183
31 -90.6000 32 -75.3732 33 -76.0925 34 -75.9216 35 -75.9287
36 -76.3762 37 -75.8761 38 -75.9074 39 -75.6434 40 -75.8937
41 -76.0488 42 -75.9155 43 -75.5995 44 -75.9301 45 -76.2232
46 -75.9019 47 -76.5578 48 -75.3510 49 -75.8019 50 -75.8687
51 -75.9421 52 -76.3669 53 -75.9706 54 -75.9350 55 -76.0618
56 -75.8986 57 -76.1239 58 -75.9114 59 -76.1625 60 -75.8499
61 -75.7916 62 -76.4297 63 -75.3614 64 -76.2728 65 -75.8731
66 -76.7409 67 -76.4078 68 -76.1858 69 -75.8508 70 -76.4202
71 -75.9052 72 -76.1674 73 -75.9012 74 -76.3430 75 -75.9855
76 -76.5412 77 -76.0308 78 -76.1807 79 -75.3558 80 -75.8538
81 -75.8381 82 -76.3712 83 -76.4132 84 -75.9853 85 -75.8999
86 -76.7314 87 -75.9125 88 -76.3281 89 -75.9110 90 -76.2804
91 -75.8800 92 -75.7971 93 -75.9104 94 -75.7333 95 -76.1189
96 -76.3094 97 -76.1653 98 -76.2424 99 -75.8875 100 -75.4630
101 -77.8377 102 -38.8582 103 -40.6114 104 -38.8693 105 -40.5974
106 -38.8406 107 -40.6360 108 -38.8558 109 -40.6445 110 -40.2273
111 -40.2064 112 -40.4873 113 -40.1054 114 -39.9692 115 -39.7763
116 -41.0411 117 -40.8870
E-fermi : -2.2034 XC(G=0): -6.1296 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5395 2.00000
2 -22.2220 2.00000
3 -21.6529 2.00000
4 -21.6212 2.00000
5 -21.4953 2.00000
6 -21.4460 2.00000
7 -21.3659 2.00000
8 -21.3263 2.00000
9 -21.2541 2.00000
10 -21.2299 2.00000
11 -21.2174 2.00000
12 -21.1887 2.00000
13 -21.1770 2.00000
14 -21.1516 2.00000
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19 -20.8581 2.00000
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23 -20.6820 2.00000
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26 -20.5534 2.00000
27 -20.4594 2.00000
28 -20.4118 2.00000
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31 -20.2779 2.00000
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34 -20.1989 2.00000
35 -20.1712 2.00000
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55 -19.6046 2.00000
56 -19.5884 2.00000
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60 -19.5377 2.00000
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63 -19.5205 2.00000
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66 -19.4724 2.00000
67 -19.4605 2.00000
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78 -10.6106 2.00000
79 -10.5843 2.00000
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83 -9.8749 2.00000
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99 -8.6421 2.00000
100 -8.6127 2.00000
101 -8.5250 2.00000
102 -8.4944 2.00000
103 -8.4315 2.00000
104 -8.3367 2.00000
105 -8.3235 2.00000
106 -8.2477 2.00000
107 -8.1655 2.00000
108 -8.0945 2.00000
109 -8.0317 2.00000
110 -7.9405 2.00000
111 -7.9242 2.00000
112 -7.9176 2.00000
113 -7.8895 2.00000
114 -7.8735 2.00000
115 -7.8032 2.00000
116 -7.7859 2.00000
117 -7.7631 2.00000
118 -7.7305 2.00000
119 -7.7263 2.00000
120 -7.7018 2.00000
121 -7.6843 2.00000
122 -7.6388 2.00000
123 -7.6134 2.00000
124 -7.5896 2.00000
125 -7.5522 2.00000
126 -7.5231 2.00000
127 -7.4718 2.00000
128 -7.4555 2.00000
129 -7.4318 2.00000
130 -7.3851 2.00000
131 -7.3494 2.00000
132 -7.3205 2.00000
133 -7.2805 2.00000
134 -7.2625 2.00000
135 -7.2395 2.00000
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139 -7.0156 2.00000
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145 -5.7984 2.00000
146 -5.6456 2.00000
147 -5.6358 2.00000
148 -5.5680 2.00000
149 -5.5162 2.00000
150 -5.4921 2.00000
151 -5.4502 2.00000
152 -5.4245 2.00000
153 -5.3735 2.00000
154 -5.3263 2.00000
155 -5.2808 2.00000
156 -5.2698 2.00000
157 -5.2533 2.00000
158 -5.2469 2.00000
159 -5.2301 2.00000
160 -5.2049 2.00000
161 -5.1656 2.00000
162 -5.1628 2.00000
163 -5.1375 2.00000
164 -5.1100 2.00000
165 -5.0690 2.00000
166 -5.0396 2.00000
167 -5.0218 2.00000
168 -5.0090 2.00000
169 -4.9595 2.00000
170 -4.8886 2.00000
171 -4.8776 2.00000
172 -4.8641 2.00000
173 -4.8242 2.00000
174 -4.8123 2.00000
175 -4.7938 2.00000
176 -4.7726 2.00000
177 -4.7561 2.00000
178 -4.7498 2.00000
179 -4.6933 2.00000
180 -4.6519 2.00000
181 -4.6488 2.00000
182 -4.6367 2.00000
183 -4.6082 2.00000
184 -4.5925 2.00000
185 -4.5755 2.00000
186 -4.5228 2.00000
187 -4.5167 2.00000
188 -4.4815 2.00000
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190 -4.4707 2.00000
191 -4.4478 2.00000
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194 -4.3726 2.00000
195 -4.3601 2.00000
196 -4.3253 2.00000
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198 -4.3081 2.00000
199 -4.2466 2.00000
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201 -4.2263 2.00000
202 -4.1984 2.00000
203 -4.1576 2.00000
204 -4.1395 2.00000
205 -4.1024 2.00000
206 -4.0911 2.00000
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209 -4.0425 2.00000
210 -4.0238 2.00000
211 -3.9995 2.00000
212 -3.9655 2.00000
213 -3.9521 2.00000
214 -3.9245 2.00000
215 -3.9045 2.00000
216 -3.8425 2.00000
217 -3.8289 2.00000
218 -3.8021 2.00000
219 -3.7707 2.00000
220 -3.7490 2.00000
221 -3.7314 2.00000
222 -3.7170 2.00000
223 -3.7060 2.00000
224 -3.6690 2.00000
225 -3.6507 2.00000
226 -3.6145 2.00000
227 -3.5883 2.00000
228 -3.5753 2.00000
229 -3.5590 2.00000
230 -3.5418 2.00000
231 -3.5334 2.00000
232 -3.5143 2.00000
233 -3.4955 2.00000
234 -3.4908 2.00000
235 -3.4646 2.00000
236 -3.4401 2.00000
237 -3.4057 2.00000
238 -3.3462 2.00000
239 -3.3382 2.00000
240 -3.3165 2.00000
241 -3.3033 2.00000
242 -3.2974 2.00000
243 -3.2720 2.00000
244 -3.2451 2.00000
245 -3.2021 2.00000
246 -3.1929 2.00000
247 -3.1833 2.00000
248 -3.1410 2.00000
249 -3.1308 2.00000
250 -3.0970 2.00000
251 -3.0865 2.00000
252 -3.0640 2.00000
253 -3.0553 2.00000
254 -3.0472 2.00000
255 -2.9976 2.00000
256 -2.9678 2.00000
257 -2.9409 2.00000
258 -2.9154 2.00001
259 -2.8940 2.00001
260 -2.8865 2.00002
261 -2.8719 2.00002
262 -2.8590 2.00004
263 -2.8359 2.00007
264 -2.8118 2.00015
265 -2.7897 2.00027
266 -2.7668 2.00050
267 -2.7006 2.00246
268 -2.6696 2.00476
269 -2.6448 2.00775
270 -2.6048 2.01562
271 -2.5802 2.02285
272 -2.5133 2.05082
273 -2.4602 2.06991
274 -2.4461 2.07088
275 -2.4185 2.06259
276 -2.3969 2.04281
277 -2.3626 1.97793
278 -2.3496 1.94043
279 -2.2997 1.71932
280 -2.2978 1.70866
281 2.6095 -0.00000
282 3.1802 0.00000
283 3.4767 0.00000
284 3.9130 0.00000
285 4.4247 0.00000
286 4.4578 0.00000
287 4.4883 0.00000
288 4.5508 0.00000
289 4.6353 0.00000
290 4.8257 0.00000
291 4.8845 0.00000
292 5.0062 0.00000
293 5.1697 0.00000
294 5.1805 0.00000
295 5.3332 0.00000
296 5.3729 0.00000
297 5.4096 0.00000
298 5.4704 0.00000
299 5.5229 0.00000
300 5.5571 0.00000
301 5.5827 0.00000
302 5.6511 0.00000
303 5.7417 0.00000
304 5.8568 0.00000
305 5.8681 0.00000
306 5.8913 0.00000
307 5.9524 0.00000
308 5.9895 0.00000
309 6.0887 0.00000
310 6.1230 0.00000
311 6.2419 0.00000
312 6.2869 0.00000
313 6.3585 0.00000
314 6.3894 0.00000
315 6.4126 0.00000
316 6.4556 0.00000
317 6.4759 0.00000
318 6.5096 0.00000
319 6.5513 0.00000
320 6.5698 0.00000
321 6.6021 0.00000
322 6.6534 0.00000
323 6.6646 0.00000
324 6.6799 0.00000
325 6.6939 0.00000
326 6.7584 0.00000
327 6.8137 0.00000
328 6.8289 0.00000
329 6.8447 0.00000
330 6.9069 0.00000
331 6.9076 0.00000
332 6.9304 0.00000
333 6.9792 0.00000
334 7.0151 0.00000
335 7.0751 0.00000
336 7.0910 0.00000
337 7.1015 0.00000
338 7.1187 0.00000
339 7.1546 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.5392 2.00000
2 -22.2050 2.00000
3 -21.7218 2.00000
4 -21.5583 2.00000
5 -21.4765 2.00000
6 -21.4134 2.00000
7 -21.3908 2.00000
8 -21.3706 2.00000
9 -21.2888 2.00000
10 -21.2327 2.00000
11 -21.1649 2.00000
12 -21.1512 2.00000
13 -21.1397 2.00000
14 -21.1009 2.00000
15 -21.0745 2.00000
16 -21.0479 2.00000
17 -21.0310 2.00000
18 -20.9642 2.00000
19 -20.9164 2.00000
20 -20.7312 2.00000
21 -20.6828 2.00000
22 -20.6609 2.00000
23 -20.6491 2.00000
24 -20.6282 2.00000
25 -20.5008 2.00000
26 -20.4556 2.00000
27 -20.4328 2.00000
28 -20.4286 2.00000
29 -20.3862 2.00000
30 -20.3639 2.00000
31 -20.3051 2.00000
32 -20.2571 2.00000
33 -20.2072 2.00000
34 -20.1382 2.00000
35 -20.1091 2.00000
36 -20.0813 2.00000
37 -20.0599 2.00000
38 -20.0449 2.00000
39 -20.0167 2.00000
40 -19.9954 2.00000
41 -19.9451 2.00000
42 -19.9029 2.00000
43 -19.8516 2.00000
44 -19.8343 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57709.61799 57498.15617-69051.61997 -10.62621 332.16203 -123.34543
Hartree 67755.42221 67295.05334-56872.40660 41.19026 366.01347 -63.99112
E(xc) -2610.74725 -2609.20399 -2610.71581 0.72863 -0.19690 -0.42765
Local ************************118014.09828 -12.27168 -715.37801 155.63692
n-local -801.72781 -797.00876 -782.96231 -10.35701 -3.64669 0.73177
augment 335.78531 331.38696 330.44612 0.09277 1.44573 1.86499
Kinetic 10536.88670 10464.42349 10448.66494 0.44116 20.50704 28.79543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2472204 -26.4193631 -40.8981467 9.1979215 0.9066611 -0.7350817
in kB -13.8626495 -19.0283253 -29.4565481 6.6247260 0.6530150 -0.5294364
external PRESSURE = -20.7825076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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-.200E+02 0.111E+03 -.349E+03 0.102E+02 -.126E+03 0.330E+03 0.984E+01 0.146E+02 0.189E+02 -.271E-03 0.326E-04 0.869E-03
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.168E+02 0.217E-04 -.340E-03 -.260E-03
-.790E+02 -.452E+02 0.117E+03 0.971E+02 0.566E+02 -.130E+03 -.180E+02 -.115E+02 0.137E+02 -.264E-03 -.820E-03 0.837E-03
-.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.713E+01 0.123E+02 -.158E+02 -.642E-03 -.688E-03 0.146E-02
-.747E+02 -.106E+03 -.492E+03 0.844E+02 0.130E+03 0.486E+03 -.974E+01 -.236E+02 0.630E+01 -.899E-03 0.466E-03 0.190E-02
0.188E-01 0.701E+02 0.696E+03 0.396E+00 -.869E+02 -.700E+03 -.323E+00 0.168E+02 0.343E+01 0.150E-03 -.807E-03 0.988E-03
0.865E+01 0.631E+02 -.128E+03 -.128E+02 -.792E+02 0.114E+03 0.527E+01 0.158E+02 0.124E+02 -.117E-02 -.520E-03 0.129E-02
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.509E+01 -.357E-03 -.505E-03 0.132E-02
-.975E+01 -.145E+03 -.320E+03 0.229E+01 0.166E+03 0.334E+03 0.741E+01 -.213E+02 -.135E+02 -.253E-03 0.158E-03 0.152E-02
-.314E+02 0.592E+02 0.147E+03 0.366E+02 -.743E+02 -.135E+03 -.531E+01 0.152E+02 -.118E+02 -.670E-03 0.166E-04 0.125E-02
0.961E+01 0.209E+03 -.910E+03 -.156E+02 -.231E+03 0.926E+03 0.602E+01 0.223E+02 -.160E+02 0.278E-03 0.304E-03 -.240E-04
-.148E+02 -.615E+02 0.291E+03 0.182E+02 0.778E+02 -.299E+03 -.335E+01 -.163E+02 0.903E+01 0.302E-03 -.482E-03 0.122E-02
0.746E+02 0.126E+03 -.995E+03 -.868E+02 -.129E+03 0.102E+04 0.121E+02 0.301E+01 -.291E+02 0.369E-03 0.741E-03 0.328E-03
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.186E-03 -.337E-03 -.229E-04
0.451E+02 -.587E+02 -.110E+03 -.562E+02 0.709E+02 0.125E+03 0.109E+02 -.122E+02 -.153E+02 0.243E-03 0.112E-03 0.127E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.408E-03 0.418E-03 0.153E-02
-.240E+02 0.304E+01 -.490E+03 0.264E+02 -.180E+02 0.480E+03 -.229E+01 0.151E+02 0.103E+02 -.109E-02 -.721E-03 0.169E-02
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.739E-04 0.346E-03 -.844E-04
-.611E+02 -.366E+02 0.810E+02 0.762E+02 0.486E+02 -.940E+02 -.151E+02 -.118E+02 0.130E+02 -.288E-03 0.764E-03 0.110E-02
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.449E-03 0.919E-03 0.177E-02
-.104E+03 0.594E+02 -.651E+03 0.122E+03 -.677E+02 0.658E+03 -.174E+02 0.822E+01 -.783E+01 -.586E-03 -.166E-03 0.592E-03
0.451E+01 0.490E+02 0.702E+03 -.458E+01 -.641E+02 -.706E+03 0.169E+00 0.151E+02 0.362E+01 0.224E-03 0.441E-03 0.853E-03
0.450E+02 0.622E+02 -.183E+03 -.592E+02 -.759E+02 0.167E+03 0.132E+02 0.141E+02 0.174E+02 -.823E-03 0.483E-03 0.133E-02
0.113E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.139E-03 0.548E-03 0.150E-02
0.239E+02 0.156E+02 -.388E+03 -.342E+02 -.904E+01 0.400E+03 0.102E+02 -.662E+01 -.120E+02 -.186E-03 -.342E-04 0.893E-03
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.300E+02 -.113E+03 -.979E+01 0.741E+01 -.144E+02 -.107E-02 0.239E-03 0.135E-02
0.279E+02 -.943E+02 -.628E+03 -.413E+02 0.908E+02 0.609E+03 0.135E+02 0.352E+01 0.189E+02 -.164E-02 0.917E-03 -.765E-04
-.233E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.314E+03 -.567E+01 -.131E+02 0.113E+02 0.145E-03 0.465E-03 0.130E-02
0.833E+02 -.169E+03 -.803E+03 -.842E+02 0.180E+03 0.816E+03 0.101E+01 -.114E+02 -.123E+02 0.592E-03 -.658E-03 -.459E-03
0.181E+02 0.114E+03 -.934E+03 -.176E+02 -.119E+03 0.951E+03 -.614E+00 0.455E+01 -.172E+02 0.734E-04 0.194E-02 -.428E-03
-.906E+00 0.355E+01 -.485E+03 -.201E+02 0.195E+02 0.477E+03 0.209E+02 -.230E+02 0.833E+01 0.747E-03 0.865E-03 0.113E-02
-.892E+02 -.170E+03 -.946E+03 0.117E+03 0.163E+03 0.973E+03 -.279E+02 0.671E+01 -.268E+02 -.686E-03 -.151E-02 -.109E-02
-.905E+02 0.844E+01 -.922E+03 0.112E+03 0.224E+02 0.933E+03 -.216E+02 -.308E+02 -.106E+02 -.945E-04 0.109E-02 0.739E-03
0.978E+02 -.159E+03 -.720E+03 -.108E+03 0.185E+03 0.696E+03 0.104E+02 -.267E+02 0.236E+02 0.897E-03 -.855E-03 0.109E-02
-.933E+02 0.203E+02 -.933E+03 0.740E+02 -.284E+02 0.962E+03 0.190E+02 0.855E+01 -.282E+02 -.155E-03 -.130E-03 -.198E-02
0.156E+03 -.395E+02 -.871E+03 -.168E+03 0.151E+01 0.874E+03 0.130E+02 0.384E+02 -.238E+01 -.244E-03 -.875E-03 -.328E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 0.444E-04 0.426E-04 -.115E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.479E-05 -.117E-03 -.215E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.847E-04 0.164E-03 -.711E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.320E-04 0.813E-04 -.162E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 -.825E-05 0.779E-04 -.419E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.281E-04 -.984E-04 -.183E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.159E-04 0.477E-04 0.104E-04
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.543E-04 0.635E-04 -.153E-03
-.322E+02 0.410E+02 -.287E+02 0.377E+02 -.442E+02 0.245E+02 -.555E+01 0.323E+01 0.431E+01 0.109E-03 0.304E-04 0.107E-03
0.459E+02 0.544E+02 -.948E+02 -.517E+02 -.590E+02 0.915E+02 0.579E+01 0.461E+01 0.337E+01 -.639E-04 -.263E-05 0.945E-04
0.478E+02 -.769E+02 -.145E+03 -.527E+02 0.835E+02 0.144E+03 0.502E+01 -.656E+01 0.613E+00 -.377E-05 -.253E-03 -.140E-03
-.240E+02 0.753E+02 -.160E+03 0.264E+02 -.830E+02 0.160E+03 -.237E+01 0.774E+01 -.299E+00 -.417E-04 0.219E-03 0.109E-03
0.334E+02 0.106E+01 -.196E+03 -.377E+02 -.407E+01 0.202E+03 0.441E+01 0.305E+01 -.615E+01 0.199E-03 -.199E-04 -.997E-04
-.923E+02 -.105E+02 -.146E+03 0.100E+03 0.117E+02 0.145E+03 -.806E+01 -.123E+01 0.747E+00 0.134E-03 -.327E-04 -.345E-03
-.308E+02 -.564E+02 -.176E+03 0.352E+02 0.593E+02 0.181E+03 -.472E+01 -.342E+01 -.524E+01 -.700E-04 -.206E-03 -.436E-03
0.599E+02 -.822E+02 -.111E+03 -.637E+02 0.870E+02 0.107E+03 0.369E+01 -.512E+01 0.468E+01 0.104E-03 -.375E-03 -.553E-03
-----------------------------------------------------------------------------------------------
-.104E+03 -.875E+02 0.754E+02 0.171E-12 0.242E-12 0.385E-11 0.104E+03 0.875E+02 -.755E+02 -.114E-02 0.243E-02 0.718E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.011876 0.095679 -0.009092
3.61639 1.20186 7.19583 -0.075749 -0.049181 -0.016485
2.93843 0.85291 14.25802 -0.015568 0.043036 -0.092199
0.95336 3.86737 3.50655 -0.040809 0.009155 0.091562
0.88511 3.71588 10.83686 -0.187904 0.411178 -0.779103
3.39957 3.60760 5.35624 0.011827 0.014574 0.037917
3.33747 3.37075 12.56254 0.126730 -0.013153 -0.003063
1.23036 6.14443 8.94875 -0.085748 -0.176346 0.109050
3.67381 6.07690 7.18436 -0.019357 0.003950 0.110055
3.23642 5.76420 14.45252 0.164443 -0.083271 0.008789
1.08088 8.72505 3.43409 -0.003796 -0.002420 0.093513
0.83505 8.52989 10.86021 0.401316 -0.219744 -0.030074
3.47900 8.48857 5.35309 -0.000468 -0.054271 0.066202
3.35281 8.16895 12.62695 0.070230 -0.003620 0.156312
6.06295 1.68164 9.06016 0.068043 -0.071083 -0.268997
8.44711 0.95776 7.22042 0.088369 -0.009307 -0.067409
7.90058 1.21131 14.46798 0.035991 0.027133 0.071574
5.78885 3.58967 3.47989 0.011408 0.017419 0.065242
5.82152 4.13223 10.79981 -0.253311 0.883438 -0.256496
8.22723 3.38064 5.37634 0.035891 0.028495 0.081378
8.14473 3.45009 12.55600 0.094337 -0.019066 0.092792
6.13485 6.60862 9.02305 -0.027091 -0.101112 0.055487
8.50944 5.88563 7.14719 0.056476 0.032994 0.074813
7.94606 6.41035 15.28171 0.008459 -0.046940 0.035164
5.86005 8.46696 3.45793 0.007609 0.025359 0.088825
5.72428 9.00627 10.85230 0.402912 -0.673151 0.525773
8.32562 8.27961 5.30484 0.009219 -0.023412 0.090315
8.16854 8.34056 12.77443 0.105986 0.039307 -0.015175
9.39653 3.78369 15.25019 0.055602 -0.057834 -0.032273
5.24686 2.17348 15.23970 0.016767 0.148583 0.116502
5.52343 5.03211 16.55386 0.066323 0.068223 -0.185357
0.67119 0.16173 2.42132 -0.003738 -0.013152 -0.038685
0.76780 0.29346 10.27278 -0.098849 -0.042809 0.023436
2.91128 2.35946 6.28834 0.001485 0.026828 -0.003780
2.92952 1.80254 12.91758 0.009415 0.060144 0.036827
1.47831 2.63152 2.52086 0.015792 0.001634 -0.048398
1.49556 2.70844 9.72226 -0.033486 -0.143734 -0.049804
4.04844 4.78404 6.27610 0.016676 -0.103752 -0.055355
3.45675 4.25168 13.93015 -0.040235 -0.119888 0.020236
4.50654 3.02370 4.31286 0.054471 -0.025957 -0.038888
4.34341 3.66693 11.26079 -0.505769 -0.699489 1.218865
2.14386 4.25717 4.55451 -0.069029 0.018796 -0.045072
1.90678 3.95994 12.03269 -0.036473 -0.002823 0.028479
2.57870 0.69806 8.34730 0.034435 -0.004859 -0.016916
1.45822 0.69569 14.92738 -0.011272 -0.035995 -0.054150
0.11021 1.42344 7.87481 -0.026929 0.018637 -0.011969
8.73830 2.25899 15.43368 -0.061027 -0.021447 -0.008190
0.46855 5.08377 2.57039 0.016432 -0.001633 -0.023281
0.66453 5.14960 10.10374 -0.268632 0.134086 -0.380624
2.97805 7.24526 6.28421 -0.019072 0.083502 -0.060400
3.72238 6.69970 13.20133 -0.048950 0.181646 -0.137180
1.58928 7.44464 2.49881 0.011985 -0.015930 -0.042532
1.37728 7.59736 9.65529 -0.046519 0.135655 0.050103
4.08337 9.68223 6.28579 0.019127 -0.050545 -0.024425
3.65365 9.20047 13.85602 -0.034825 -0.186393 -0.101659
4.61780 7.90053 4.34818 0.050288 0.007847 -0.033945
4.25961 8.49336 11.33067 0.302963 0.093991 -0.265359
2.24916 9.12422 4.50229 -0.062513 0.025255 -0.044729
1.80360 8.39829 12.17349 -0.102157 0.024298 -0.040559
2.67365 5.63953 8.39714 0.051852 0.022648 -0.059716
0.25361 6.27231 7.66067 -0.002994 0.050328 -0.061758
8.98771 5.25085 15.92138 0.103865 -0.053491 0.070431
5.41072 9.63904 2.44869 0.023707 -0.014956 -0.033334
5.58200 0.79556 10.34351 0.073671 -0.070398 0.287353
7.93904 1.91280 6.00913 -0.028529 0.049905 -0.009241
7.63129 1.96582 13.03697 -0.008573 0.090344 -0.037707
6.31234 2.32119 2.53686 -0.010282 -0.008854 -0.037608
6.39338 3.17739 9.61049 0.075482 -0.045571 0.225954
8.53974 4.34863 6.64330 -0.023198 -0.111475 -0.086613
8.97638 4.18357 13.72706 -0.025028 0.008251 -0.035388
9.47558 3.22251 4.35528 0.091150 -0.021424 -0.076044
9.19630 3.19497 11.41241 1.072594 -0.330465 -1.721584
6.95325 3.96298 4.55802 -0.070144 0.016221 -0.048805
6.85875 4.25869 12.05181 -0.053708 0.022283 -0.012692
7.36775 0.96360 8.43014 -0.116795 0.030630 0.095402
6.48073 1.04364 15.28841 0.055320 -0.075818 0.018427
4.92637 1.82554 7.91693 0.061364 0.018095 0.081164
3.81380 1.45657 15.50658 -0.057856 0.045756 0.039278
5.37401 4.77851 2.47698 0.012426 0.010573 -0.048983
5.70209 5.65574 10.26315 -0.207488 0.039660 -0.312189
8.02405 6.79255 5.89061 -0.027557 0.078756 -0.061250
8.13439 7.00449 13.74716 0.056827 0.128966 -0.277285
6.35244 7.18407 2.51896 0.016144 0.000972 -0.038613
6.29235 8.10836 9.62738 -0.019475 0.148583 -0.011578
8.64195 9.21814 6.59683 0.000086 -0.054663 -0.040039
8.59024 9.54403 13.93462 0.036880 -0.048928 -0.012591
9.57290 8.14634 4.28435 0.099101 -0.007707 -0.072409
9.10077 8.08767 11.38626 -0.890822 0.385072 1.993921
7.05564 8.87635 4.48975 -0.086846 0.047777 -0.071994
6.73321 8.83836 12.16694 -0.100483 -0.008994 -0.046520
7.53745 6.07474 8.42896 -0.038413 -0.004465 0.005488
6.50863 5.67856 15.37075 0.079960 -0.013912 -0.325496
5.04257 6.65376 7.83014 -0.012071 0.025833 -0.058828
4.15583 5.81920 15.80117 0.077981 -0.005112 -0.072249
5.37560 3.40537 16.27517 -0.076038 -0.005230 -0.094886
5.26090 2.62831 13.65065 -0.051072 0.027059 -0.078889
8.11446 7.61502 16.38199 0.026803 0.075336 0.092808
1.17999 3.57850 15.77035 -0.037510 0.008268 -0.001365
1.73010 6.33591 14.77227 0.116702 -0.116081 0.171739
6.57515 5.00941 17.88463 -0.314450 0.427860 0.036386
4.27765 5.68055 18.03893 0.538215 0.408855 0.879817
0.97890 1.10553 2.51757 -0.001409 -0.008906 0.007235
1.91994 2.91559 1.70414 0.005117 -0.010042 0.024683
0.90863 5.97807 2.57133 -0.004841 -0.016719 0.013124
2.02044 7.69333 1.66475 -0.001109 -0.009269 0.042539
5.74587 0.83143 2.53578 0.000467 -0.019485 -0.010702
6.68857 2.58671 1.68167 -0.000292 -0.003767 0.028325
5.74850 5.70069 2.54215 0.004664 -0.014224 0.009162
6.74205 7.43679 1.66582 0.007372 -0.013951 0.036570
5.98027 2.20525 13.12559 -0.059856 0.049134 0.052039
0.77602 0.14143 14.49890 -0.028370 0.017233 0.018524
7.51386 8.37229 16.28263 0.055653 0.045720 0.003264
1.44651 2.63461 15.79288 0.004411 0.058553 -0.007646
1.22274 5.95289 15.51402 0.110117 0.043057 -0.054298
7.53064 5.15911 17.76216 -0.255115 -0.049685 -0.248101
4.86380 6.14527 18.69422 -0.341055 -0.524189 -0.319672
3.82651 6.35745 17.46922 -0.086409 -0.302472 0.184849
-----------------------------------------------------------------------------------
total drift: 0.093535 0.036038 0.050482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0413793182 eV
energy without entropy= -846.1780741793 energy(sigma->0) = -846.08694427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.475 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.980 0.503 2.108
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.974 0.508 2.102
14 0.624 0.987 0.517 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.223
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.950 0.474 2.044
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.080
27 0.617 0.980 0.518 2.116
28 0.598 0.887 0.428 1.914
29 0.624 0.958 0.476 2.057
30 0.624 0.970 0.491 2.086
31 0.588 0.871 0.429 1.887
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.236 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.253
44 1.235 2.992 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.006 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.237 2.988 0.006 4.230
52 1.238 2.971 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 2.986 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.233 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.950 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 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 1.232 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.007 4.225
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.971 0.004 4.204
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.953 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.241 2.979 0.006 4.226
93 1.230 3.008 0.005 4.243
94 1.239 2.963 0.005 4.207
95 1.229 2.990 0.005 4.224
96 1.245 2.981 0.010 4.236
97 1.244 2.954 0.011 4.209
98 1.245 2.956 0.011 4.212
99 1.244 2.954 0.010 4.208
100 1.241 2.951 0.010 4.201
101 1.254 2.941 0.015 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.152 0.006 0.000 0.158
116 0.147 0.005 0.000 0.152
117 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 108.08 239.20 16.07 363.35
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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): 1098.190
User time (sec): 885.751
System time (sec): 212.438
Elapsed time (sec): 1098.491
Maximum memory used (kb): 944928.
Average memory used (kb): N/A
Minor page faults: 328400
Major page faults: 0
Voluntary context switches: 24500