./iterations/neb0_image05_iter11_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:52:50
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 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 0.347 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.325 0.594 0.617- 39 1.62 51 1.65 99 1.65 94 1.68
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 97 1.63 92 1.63 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.213 0.650- 78 1.62 95 1.63 96 1.65 76 1.66
31 0.577 0.508 0.706- 95 1.68 92 1.69 100 1.73 94 2.01
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.595- 10 1.62 7 1.64
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.562- 14 1.62 10 1.65
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.679- 29 1.67 24 1.68
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.920 0.428 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.653- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.407 0.607 0.680- 10 1.68 31 2.01
95 0.566 0.339 0.695- 30 1.63 31 1.68
96 0.542 0.270 0.584- 110 0.98 30 1.65
97 0.829 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.166 0.646 0.626- 114 0.98 10 1.65
100 0.685 0.486 0.764- 115 0.99 31 1.73
101 0.437 0.638 0.779- 116 0.97
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.118 0.613 0.660- 99 0.98
115 0.778 0.523 0.770- 100 0.99
116 0.502 0.603 0.807- 101 0.97
117 0.372 0.679 0.732-
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.303306820 0.088551280 0.609037870
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342927980 0.347417340 0.536541740
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.325125100 0.593693020 0.616874940
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343048710 0.840056100 0.538946820
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813609090 0.121517230 0.616718540
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835788410 0.352978140 0.535969320
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818383350 0.656983390 0.651341250
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838832970 0.855823740 0.544723050
0.965064960 0.387075450 0.650663590
0.543364720 0.213489590 0.649771580
0.576871340 0.508392870 0.706014520
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302646600 0.187112760 0.552345290
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356937580 0.438806050 0.595148990
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195668660 0.406659790 0.513752370
0.264636230 0.071637870 0.356300840
0.151559770 0.071820230 0.637406650
0.011309780 0.146078830 0.336132900
0.896491780 0.230303910 0.658176470
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376797310 0.687295430 0.562391690
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374913060 0.944035300 0.591562830
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184291310 0.865131820 0.519600460
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925386780 0.539433630 0.678715310
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783584120 0.200394570 0.555961760
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919878110 0.428397180 0.585915140
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703406880 0.436019470 0.514534110
0.756106810 0.098888730 0.359836870
0.668191980 0.097342370 0.650990030
0.505562790 0.187344010 0.337930610
0.393237560 0.149437310 0.662420870
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832971300 0.718349200 0.585573370
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886257290 0.977905370 0.593528310
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690830200 0.907020380 0.519243530
0.773522520 0.623413830 0.359786520
0.670612130 0.577601560 0.652667160
0.517488120 0.682834440 0.334225970
0.407371470 0.606988760 0.679758360
0.565716270 0.338805450 0.694727890
0.542159580 0.269948870 0.583582310
0.829167250 0.779514390 0.698770430
0.121186260 0.365921390 0.673178580
0.165849190 0.646381240 0.625779970
0.685213510 0.486294010 0.763992950
0.436664110 0.638483860 0.779275090
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
0.614638210 0.228238280 0.560317690
0.081774960 0.014784850 0.619044300
0.768026330 0.857569380 0.694866140
0.148271470 0.269329400 0.674644500
0.118378770 0.613282270 0.659909580
0.778491650 0.522897700 0.769878570
0.502034140 0.602890630 0.806823330
0.371558560 0.678545410 0.731724250
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
0.30330682 0.08855128 0.60903787
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34292798 0.34741734 0.53654174
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32512510 0.59369302 0.61687494
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34304871 0.84005610 0.53894682
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81360909 0.12151723 0.61671854
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83578841 0.35297814 0.53596932
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81838335 0.65698339 0.65134125
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83883297 0.85582374 0.54472305
0.96506496 0.38707545 0.65066359
0.54336472 0.21348959 0.64977158
0.57687134 0.50839287 0.70601452
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30264660 0.18711276 0.55234529
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35693758 0.43880605 0.59514899
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19566866 0.40665979 0.51375237
0.26463623 0.07163787 0.35630084
0.15155977 0.07182023 0.63740665
0.01130978 0.14607883 0.33613290
0.89649178 0.23030391 0.65817647
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37679731 0.68729543 0.56239169
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37491306 0.94403530 0.59156283
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18429131 0.86513182 0.51960046
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92538678 0.53943363 0.67871531
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78358412 0.20039457 0.55596176
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91987811 0.42839718 0.58591514
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70340688 0.43601947 0.51453411
0.75610681 0.09888873 0.35983687
0.66819198 0.09734237 0.65099003
0.50556279 0.18734401 0.33793061
0.39323756 0.14943731 0.66242087
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83297130 0.71834920 0.58557337
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88625729 0.97790537 0.59352831
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69083020 0.90702038 0.51924353
0.77352252 0.62341383 0.35978652
0.67061213 0.57760156 0.65266716
0.51748812 0.68283444 0.33422597
0.40737147 0.60698876 0.67975836
0.56571627 0.33880545 0.69472789
0.54215958 0.26994887 0.58358231
0.82916725 0.77951439 0.69877043
0.12118626 0.36592139 0.67317858
0.16584919 0.64638124 0.62577997
0.68521351 0.48629401 0.76399295
0.43666411 0.63848386 0.77927509
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
0.61463821 0.22823828 0.56031769
0.08177496 0.01478485 0.61904430
0.76802633 0.85756938 0.69486614
0.14827147 0.26932940 0.67464450
0.11837877 0.61328227 0.65990958
0.77849165 0.52289770 0.76987857
0.50203414 0.60289063 0.80682333
0.37155856 0.67854541 0.73172425
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95551871 0.86287201 14.26834433
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34159997 3.38534573 12.56992819
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.16812301 5.78513477 14.45194869
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34277641 8.18577546 12.62627364
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92806733 1.18410277 14.44828461
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14418972 3.43953195 12.55651772
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97458925 6.40185639 15.25941438
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17385689 8.33942039 12.76159730
9.40390179 3.77178705 15.24353837
5.29471971 2.08031088 15.22264065
5.62121894 4.95394281 16.54028225
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94908532 1.82328661 12.94016870
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47811400 4.27586657 13.94296009
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90665804 3.96262312 12.03602612
2.57870011 0.69806233 8.34730206
1.47684690 0.69983930 14.93295903
0.11020612 1.42343886 7.87481402
8.73570278 2.24415500 15.41954772
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67163356 6.69722660 13.17553255
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65327283 9.19898205 13.85894468
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79579350 8.43012130 12.17303330
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01726491 5.25641391 15.90072509
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63549441 1.95270882 13.02489421
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96358666 4.17443921 13.72663241
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85422173 4.24871324 12.05434048
7.36774671 0.96360343 8.43014304
6.51107647 0.94853520 15.25118611
4.92636561 1.82553998 7.91693019
3.83183262 1.45616497 15.51898417
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11673890 6.99982448 13.71862553
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63597464 9.52902285 13.90499132
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73167053 8.83829683 12.16467126
7.53745096 6.07474385 8.42896346
6.53465919 5.62833443 15.29047737
5.04256984 6.65375729 7.83013907
3.96955796 5.91469271 15.92516134
5.51252036 3.30142872 16.27586269
5.28297644 2.63046817 13.67197961
8.07967102 7.59583766 16.37057003
1.18087770 3.56565512 15.77101236
1.61608758 6.29854564 14.66057289
6.67693971 4.73860445 17.89858235
4.25499482 6.22159105 18.25660744
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
5.98923140 2.22402684 13.12694354
0.79684138 0.14406831 14.50277177
7.48389433 8.35643046 16.27910157
1.44480465 2.62443186 15.80535546
1.15352062 5.97601869 15.46015047
7.58587175 5.09528252 18.03646878
4.89198131 5.87475922 18.90199879
3.62058551 6.61196361 17.14260158
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224124E+04 (-0.2384653E+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 = 45934.08634305
-Hartree energ DENC = -76065.18102813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.78789543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03013958
eigenvalues EBANDS = -1916.65940813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.12385821 eV
energy without entropy = 4224.09371862 energy(sigma->0) = 4224.11381168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4648959E+04 (-0.4553225E+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 = 45934.08634305
-Hartree energ DENC = -76065.18102813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.78789543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00723414
eigenvalues EBANDS = -6565.59514119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.83478029 eV
energy without entropy = -424.84201443 energy(sigma->0) = -424.83719167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144703E+03 (-0.5121443E+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 = 45934.08634305
-Hartree energ DENC = -76065.18102813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.78789543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02482230
eigenvalues EBANDS = -7080.08300856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.30505951 eV
energy without entropy = -939.32988181 energy(sigma->0) = -939.31333361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1239744E+02 (-0.1235123E+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 = 45934.08634305
-Hartree energ DENC = -76065.18102813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.78789543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02504370
eigenvalues EBANDS = -7092.48066664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.70249618 eV
energy without entropy = -951.72753988 energy(sigma->0) = -951.71084408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4035782E+00 (-0.4030667E+00)
number of electron 560.0000263 magnetization
augmentation part 51.8540264 magnetization
Broyden mixing:
rms(total) = 0.80932E+01 rms(broyden)= 0.80876E+01
rms(prec ) = 0.84072E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -76065.18102813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.78789543
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02510129
eigenvalues EBANDS = -7092.88430243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.10607438 eV
energy without entropy = -952.13117567 energy(sigma->0) = -952.11444148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081436E+03 (-0.4726427E+02)
number of electron 560.0000221 magnetization
augmentation part 42.1346721 magnetization
Broyden mixing:
rms(total) = 0.37437E+01 rms(broyden)= 0.37414E+01
rms(prec ) = 0.37763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
1.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77371.65962596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.55733802
PAW double counting = 45694.05592701 -45297.32730317
entropy T*S EENTRO = 0.01886750
eigenvalues EBANDS = -5738.41119324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96247581 eV
energy without entropy = -843.98134331 energy(sigma->0) = -843.96876497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4237325E+00 (-0.1437341E+01)
number of electron 560.0000221 magnetization
augmentation part 41.5063712 magnetization
Broyden mixing:
rms(total) = 0.14587E+01 rms(broyden)= 0.14584E+01
rms(prec ) = 0.14867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.2713 1.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77574.63234230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.07286107
PAW double counting = 64910.60436219 -64513.41217439
entropy T*S EENTRO = 0.02156222
eigenvalues EBANDS = -5545.99652615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53874332 eV
energy without entropy = -843.56030554 energy(sigma->0) = -843.54593073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3230358E+00 (-0.9344157E-01)
number of electron 560.0000221 magnetization
augmentation part 41.6975799 magnetization
Broyden mixing:
rms(total) = 0.59919E+00 rms(broyden)= 0.59917E+00
rms(prec ) = 0.61636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
1.0824 1.0824 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77675.23823682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.04791768
PAW double counting = 74809.72078653 -74412.61289371
entropy T*S EENTRO = 0.01810617
eigenvalues EBANDS = -5448.95490140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.21570751 eV
energy without entropy = -843.23381368 energy(sigma->0) = -843.22174290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3882892E-01 (-0.4086361E-01)
number of electron 560.0000221 magnetization
augmentation part 41.6331717 magnetization
Broyden mixing:
rms(total) = 0.87176E-01 rms(broyden)= 0.87130E-01
rms(prec ) = 0.98040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5093 1.0360 1.0360 1.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77801.53444971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.79014456
PAW double counting = 82610.36076767 -82213.78791560
entropy T*S EENTRO = 0.01616863
eigenvalues EBANDS = -5327.82510817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17687859 eV
energy without entropy = -843.19304722 energy(sigma->0) = -843.18226813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1930933E-02 (-0.6919631E-02)
number of electron 560.0000221 magnetization
augmentation part 41.5900672 magnetization
Broyden mixing:
rms(total) = 0.56908E-01 rms(broyden)= 0.56877E-01
rms(prec ) = 0.65825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.5569 1.6834 1.0232 1.0232 0.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77826.73883780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.35307344
PAW double counting = 82141.18438025 -81744.58359512
entropy T*S EENTRO = 0.01647681
eigenvalues EBANDS = -5303.21382114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17880952 eV
energy without entropy = -843.19528633 energy(sigma->0) = -843.18430179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2850809E-02 (-0.7043571E-03)
number of electron 560.0000221 magnetization
augmentation part 41.6023285 magnetization
Broyden mixing:
rms(total) = 0.32240E-01 rms(broyden)= 0.32237E-01
rms(prec ) = 0.41747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.4892 2.2801 1.0251 1.0251 1.0147 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77839.45248194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49307371
PAW double counting = 81963.70724062 -81567.02637914
entropy T*S EENTRO = 0.01610622
eigenvalues EBANDS = -5290.71703222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17595871 eV
energy without entropy = -843.19206494 energy(sigma->0) = -843.18132746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.2400140E-02 (-0.6708611E-03)
number of electron 560.0000221 magnetization
augmentation part 41.6028899 magnetization
Broyden mixing:
rms(total) = 0.11856E-01 rms(broyden)= 0.11843E-01
rms(prec ) = 0.21551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
2.8896 2.5063 1.1358 1.1358 0.8964 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77857.89666178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.63453662
PAW double counting = 81646.59324573 -81249.84749344
entropy T*S EENTRO = 0.01586668
eigenvalues EBANDS = -5272.47656643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17355858 eV
energy without entropy = -843.18942525 energy(sigma->0) = -843.17884747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.8056243E-03 (-0.3529114E-03)
number of electron 560.0000221 magnetization
augmentation part 41.6075616 magnetization
Broyden mixing:
rms(total) = 0.12804E-01 rms(broyden)= 0.12799E-01
rms(prec ) = 0.17820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
3.0586 2.5384 1.1415 1.1415 1.1416 1.1416 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77871.19313401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.71237472
PAW double counting = 81568.09257753 -81171.30354988
entropy T*S EENTRO = 0.01580269
eigenvalues EBANDS = -5259.30194928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17436420 eV
energy without entropy = -843.19016689 energy(sigma->0) = -843.17963176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2948135E-02 (-0.2495483E-03)
number of electron 560.0000221 magnetization
augmentation part 41.6064508 magnetization
Broyden mixing:
rms(total) = 0.87687E-02 rms(broyden)= 0.87603E-02
rms(prec ) = 0.12212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
3.5790 2.4917 2.4917 1.0989 1.0989 1.0209 1.0209 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77880.35226393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74894737
PAW double counting = 81605.33888305 -81208.54628112
entropy T*S EENTRO = 0.01592068
eigenvalues EBANDS = -5250.18603242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17731233 eV
energy without entropy = -843.19323302 energy(sigma->0) = -843.18261923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.5062927E-02 (-0.1210268E-03)
number of electron 560.0000221 magnetization
augmentation part 41.6057688 magnetization
Broyden mixing:
rms(total) = 0.38128E-02 rms(broyden)= 0.38066E-02
rms(prec ) = 0.53574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
4.8575 2.7810 2.4717 1.0672 1.0672 1.1045 1.1045 0.9102 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77891.70979655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78342892
PAW double counting = 81708.97405689 -81312.18617831
entropy T*S EENTRO = 0.01600595
eigenvalues EBANDS = -5238.86340620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18237526 eV
energy without entropy = -843.19838121 energy(sigma->0) = -843.18771058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1861460E-02 (-0.5237624E-04)
number of electron 560.0000221 magnetization
augmentation part 41.6037349 magnetization
Broyden mixing:
rms(total) = 0.33340E-02 rms(broyden)= 0.33318E-02
rms(prec ) = 0.40261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
5.2024 2.7704 2.4835 1.0635 1.0635 1.0850 1.0850 0.8751 0.9801 0.8421
0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77895.69070053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79447849
PAW double counting = 81703.96486626 -81307.18135329
entropy T*S EENTRO = 0.01604189
eigenvalues EBANDS = -5234.89108356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18423672 eV
energy without entropy = -843.20027861 energy(sigma->0) = -843.18958402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8219834E-03 (-0.7102478E-05)
number of electron 560.0000221 magnetization
augmentation part 41.6041198 magnetization
Broyden mixing:
rms(total) = 0.21965E-02 rms(broyden)= 0.21958E-02
rms(prec ) = 0.27509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
5.7756 2.8333 2.4710 1.4805 1.4805 1.1488 1.1488 0.9229 0.9503 0.9503
0.9888 0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77896.55945138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79128403
PAW double counting = 81697.62865486 -81300.84451635
entropy T*S EENTRO = 0.01606782
eigenvalues EBANDS = -5234.02061171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18505870 eV
energy without entropy = -843.20112652 energy(sigma->0) = -843.19041464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1023410E-02 (-0.5936557E-05)
number of electron 560.0000221 magnetization
augmentation part 41.6041824 magnetization
Broyden mixing:
rms(total) = 0.13496E-02 rms(broyden)= 0.13486E-02
rms(prec ) = 0.16567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
6.8987 3.0980 2.4986 2.2856 1.1565 1.1565 1.0495 1.0495 1.0705 0.9266
0.8881 0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77897.52441190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78751635
PAW double counting = 81688.33155919 -81291.54848539
entropy T*S EENTRO = 0.01610882
eigenvalues EBANDS = -5233.05188323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18608211 eV
energy without entropy = -843.20219093 energy(sigma->0) = -843.19145172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.4352046E-03 (-0.2767176E-05)
number of electron 560.0000221 magnetization
augmentation part 41.6044216 magnetization
Broyden mixing:
rms(total) = 0.10068E-02 rms(broyden)= 0.10065E-02
rms(prec ) = 0.11474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8309
7.1826 3.1833 2.5519 2.4136 1.0129 1.0129 1.2079 1.2079 1.0505 1.0505
1.0115 1.0115 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77897.98369325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78469144
PAW double counting = 81683.06638486 -81286.28359574
entropy T*S EENTRO = 0.01611966
eigenvalues EBANDS = -5232.58993833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18651732 eV
energy without entropy = -843.20263698 energy(sigma->0) = -843.19189054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1167878E-03 (-0.2043851E-05)
number of electron 560.0000221 magnetization
augmentation part 41.6043805 magnetization
Broyden mixing:
rms(total) = 0.65759E-03 rms(broyden)= 0.65703E-03
rms(prec ) = 0.74817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3798 3.3606 2.6528 2.4218 1.0745 1.0745 1.2181 1.2181 1.1022 1.1022
0.9434 0.9281 0.9281 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77898.05758193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78559131
PAW double counting = 81681.75912150 -81284.97617276
entropy T*S EENTRO = 0.01611935
eigenvalues EBANDS = -5232.51722562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18663411 eV
energy without entropy = -843.20275346 energy(sigma->0) = -843.19200722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6081233E-04 (-0.4788638E-06)
number of electron 560.0000221 magnetization
augmentation part 41.6044205 magnetization
Broyden mixing:
rms(total) = 0.35982E-03 rms(broyden)= 0.35968E-03
rms(prec ) = 0.42976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8925
7.8233 3.8889 2.7650 2.4652 1.4826 1.4826 1.0747 1.0747 1.3338 1.0115
1.0115 1.0457 1.0457 0.8936 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77898.07887341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78540371
PAW double counting = 81681.47253729 -81284.68908658
entropy T*S EENTRO = 0.01612375
eigenvalues EBANDS = -5232.49631372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18669492 eV
energy without entropy = -843.20281866 energy(sigma->0) = -843.19206950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4931875E-04 (-0.7268541E-06)
number of electron 560.0000221 magnetization
augmentation part 41.6043591 magnetization
Broyden mixing:
rms(total) = 0.33194E-03 rms(broyden)= 0.33165E-03
rms(prec ) = 0.35899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
7.9746 4.1960 2.7797 2.4649 1.7975 1.0950 1.0950 1.3260 1.3260 0.9696
0.9696 1.0355 1.0355 1.0580 0.9047 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77898.13173574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78674734
PAW double counting = 81681.90049688 -81285.11652239
entropy T*S EENTRO = 0.01612901
eigenvalues EBANDS = -5232.44537337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18674424 eV
energy without entropy = -843.20287325 energy(sigma->0) = -843.19212058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4370471E-05 (-0.2603346E-06)
number of electron 560.0000221 magnetization
augmentation part 41.6043591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45934.08634305
-Hartree energ DENC = -77898.13473371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78698549
PAW double counting = 81682.40411936 -81285.62020334
entropy T*S EENTRO = 0.01612972
eigenvalues EBANDS = -5232.44256017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.18674861 eV
energy without entropy = -843.20287833 energy(sigma->0) = -843.19212518
--------------------------------------------------------------------------------------------------------
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 -90.2601 2 -90.2748 3 -90.1877 4 -89.9729 5 -90.0245
6 -90.2185 7 -90.3703 8 -90.1515 9 -90.2202 10 -90.0707
11 -89.9482 12 -90.3624 13 -90.2068 14 -90.2104 15 -90.4029
16 -90.2542 17 -91.1062 18 -89.9855 19 -90.3237 20 -90.1888
21 -90.3616 22 -90.1933 23 -90.1509 24 -90.5199 25 -89.9667
26 -90.5011 27 -90.1844 28 -91.1100 29 -90.7174 30 -90.5139
31 -91.2842 32 -75.4720 33 -76.2458 34 -76.1378 35 -75.9996
36 -76.4847 37 -76.0717 38 -76.1315 39 -75.8220 40 -76.0690
41 -76.1996 42 -76.0774 43 -75.7160 44 -76.1588 45 -76.2768
46 -76.1605 47 -76.6299 48 -75.4995 49 -75.9491 50 -76.0915
51 -76.0030 52 -76.4600 53 -76.1693 54 -76.1459 55 -76.1847
56 -76.0582 57 -76.2487 58 -76.0587 59 -76.2974 60 -76.0910
61 -76.0485 62 -76.4020 63 -75.4999 64 -76.4392 65 -76.1198
66 -76.8362 67 -76.5327 68 -76.3671 69 -76.1026 70 -76.4993
71 -76.0797 72 -76.2901 73 -76.0623 74 -76.4518 75 -76.2310
76 -76.7435 77 -76.2530 78 -76.3389 79 -75.5252 80 -76.0493
81 -76.0788 82 -76.4237 83 -76.5219 84 -76.1800 85 -76.1442
86 -76.8476 87 -76.0582 88 -76.4566 89 -76.0461 90 -76.3872
91 -76.1426 92 -76.0342 93 -76.1553 94 -76.2732 95 -76.2712
96 -76.4065 97 -76.2213 98 -76.2791 99 -75.9332 100 -75.6236
101 -74.6432 102 -38.9595 103 -40.7008 104 -38.9974 105 -40.6653
106 -38.9702 107 -40.7405 108 -39.0009 109 -40.7299 110 -40.4034
111 -40.2731 112 -40.4995 113 -40.1662 114 -39.9740 115 -39.8186
116 -39.3020 117 -38.1132
E-fermi : -1.2531 XC(G=0): -6.1552 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8234 2.00000
3 -21.7628 2.00000
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205 -4.2479 2.00000
206 -4.2297 2.00000
207 -4.1972 2.00000
208 -4.1790 2.00000
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211 -4.1209 2.00000
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215 -3.9842 2.00000
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250 -3.2192 2.00000
251 -3.2056 2.00000
252 -3.1632 2.00000
253 -3.1538 2.00000
254 -3.1248 2.00000
255 -3.0968 2.00000
256 -3.0773 2.00000
257 -3.0634 2.00000
258 -3.0383 2.00000
259 -3.0254 2.00000
260 -3.0021 2.00000
261 -2.9967 2.00000
262 -2.9690 2.00000
263 -2.9557 2.00000
264 -2.9360 2.00000
265 -2.8973 2.00000
266 -2.8416 2.00000
267 -2.8251 2.00000
268 -2.8102 2.00000
269 -2.7783 2.00000
270 -2.7199 2.00000
271 -2.6771 2.00000
272 -2.6619 2.00000
273 -2.6288 2.00000
274 -2.6158 2.00000
275 -2.5857 2.00000
276 -2.5183 2.00000
277 -2.4488 2.00000
278 -2.4449 2.00000
279 -1.6559 2.01526
280 -1.4149 1.98478
281 2.2127 -0.00000
282 2.9762 -0.00000
283 3.1363 -0.00000
284 3.6750 -0.00000
285 3.7960 -0.00000
286 4.4122 0.00000
287 4.4251 0.00000
288 4.4404 0.00000
289 4.5782 0.00000
290 4.6486 0.00000
291 4.7320 0.00000
292 4.8710 0.00000
293 5.0301 0.00000
294 5.1344 0.00000
295 5.2141 0.00000
296 5.2435 0.00000
297 5.3142 0.00000
298 5.3583 0.00000
299 5.4405 0.00000
300 5.4629 0.00000
301 5.4882 0.00000
302 5.5497 0.00000
303 5.6798 0.00000
304 5.7327 0.00000
305 5.8091 0.00000
306 5.8563 0.00000
307 5.9069 0.00000
308 5.9799 0.00000
309 6.0596 0.00000
310 6.0661 0.00000
311 6.1571 0.00000
312 6.1715 0.00000
313 6.2265 0.00000
314 6.2339 0.00000
315 6.2922 0.00000
316 6.3208 0.00000
317 6.3620 0.00000
318 6.3751 0.00000
319 6.4117 0.00000
320 6.4357 0.00000
321 6.4687 0.00000
322 6.5403 0.00000
323 6.5691 0.00000
324 6.6065 0.00000
325 6.6296 0.00000
326 6.6442 0.00000
327 6.7059 0.00000
328 6.7280 0.00000
329 6.7401 0.00000
330 6.7945 0.00000
331 6.8183 0.00000
332 6.8335 0.00000
333 6.8497 0.00000
334 6.8742 0.00000
335 6.9095 0.00000
336 6.9369 0.00000
337 6.9519 0.00000
338 6.9902 0.00000
339 7.0763 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8476 2.00000
3 -21.7452 2.00000
4 -21.6531 2.00000
5 -21.5458 2.00000
6 -21.5251 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.076 -0.082 -0.007 -0.033
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0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57498.66455 57538.07092-69102.83771 -33.19045 324.98578 -113.03938
Hartree 67513.26871 67249.20976-56864.34410 18.37784 374.91353 -78.30304
E(xc) -2608.58859 -2607.03881 -2608.28643 0.62937 -0.19888 -0.14608
Local ************************118063.19590 28.69412 -720.77517 164.12688
n-local -800.63856 -793.35553 -780.09539 -10.59642 -4.06535 -0.45954
augment 335.64082 331.11770 329.53938 0.64807 1.65781 1.78344
Kinetic 10528.82013 10458.86658 10430.32564 8.29950 24.70964 24.26331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9286302 -31.4344523 -48.9055119 12.8620273 1.2273532 -1.7744118
in kB -18.6748791 -22.6404014 -35.2237859 9.2637676 0.8839908 -1.2780052
external PRESSURE = -25.5130221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.454E+01 0.107E+02 0.738E+02 -.410E+01 -.995E+01 -.736E+02 -.445E+00 -.721E+00 -.661E-01 0.582E-04 0.861E-04 -.282E-03
0.227E+01 0.772E+01 0.231E+03 -.242E+01 -.750E+01 -.231E+03 0.852E-01 -.264E+00 -.341E+00 -.723E-04 -.948E-04 0.165E-03
0.419E+02 0.547E+02 -.456E+03 -.419E+02 -.558E+02 0.456E+03 -.188E+00 0.979E+00 -.435E+00 0.959E-04 -.221E-03 -.437E-03
0.230E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.510E+03 0.320E+00 -.269E+01 0.144E+01 0.464E-03 -.501E-03 0.743E-03
0.172E+02 -.695E+00 -.759E+02 -.145E+02 0.181E+01 0.766E+02 -.286E+01 -.659E+00 -.122E+01 -.138E-03 -.164E-03 -.710E-03
0.815E+01 0.277E+00 0.375E+03 -.797E+01 -.101E+00 -.376E+03 -.193E+00 -.163E+00 0.262E+00 -.269E-03 0.485E-04 0.630E-03
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0.897E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.446E+01 0.204E+02 0.386E-03 -.954E-04 0.144E-02
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.117E-03 0.198E-03 0.167E-03
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.380E-04 -.221E-03 0.334E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.129E-03 0.281E-03 0.277E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.399E-04 0.253E-04 0.331E-03
-.312E+02 0.390E+02 -.273E+02 0.369E+02 -.422E+02 0.226E+02 -.561E+01 0.317E+01 0.458E+01 -.127E-03 0.832E-04 0.102E-03
0.455E+02 0.541E+02 -.956E+02 -.513E+02 -.588E+02 0.922E+02 0.576E+01 0.462E+01 0.338E+01 -.637E-04 -.132E-04 -.799E-04
0.481E+02 -.753E+02 -.146E+03 -.531E+02 0.820E+02 0.145E+03 0.503E+01 -.663E+01 0.530E+00 -.292E-03 0.190E-03 -.232E-04
-.253E+02 0.750E+02 -.162E+03 0.277E+02 -.828E+02 0.162E+03 -.238E+01 0.782E+01 -.407E+00 0.297E-04 -.103E-03 0.146E-03
0.272E+02 -.343E+01 -.199E+03 -.312E+02 0.938E+00 0.205E+03 0.401E+01 0.255E+01 -.658E+01 -.627E-04 -.980E-04 0.329E-03
-.849E+02 -.271E+02 -.156E+03 0.913E+02 0.299E+02 0.157E+03 -.727E+01 -.264E+01 -.133E+01 0.548E-04 -.283E-04 0.687E-04
-.392E+02 0.157E+02 -.168E+03 0.445E+02 -.183E+02 0.173E+03 -.528E+01 0.298E+01 -.537E+01 -.968E-04 -.446E-04 -.483E-04
0.440E+02 -.523E+02 -.133E+03 -.424E+02 0.508E+02 0.134E+03 0.110E+01 -.102E+01 0.376E+00 0.302E-04 -.120E-03 0.592E-05
-----------------------------------------------------------------------------------------------
-.975E+02 -.761E+02 0.605E+02 0.654E-12 0.675E-12 0.443E-11 0.976E+02 0.762E+02 -.604E+02 0.689E-03 -.294E-02 0.316E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.003091 0.070284 0.115628
3.61639 1.20186 7.19583 -0.066455 -0.053446 -0.038424
2.95552 0.86287 14.26834 -0.151158 -0.094684 -0.160003
0.95336 3.86737 3.50655 -0.009085 -0.027019 0.012090
0.88511 3.71588 10.83686 -0.160651 0.453150 -0.588810
3.39957 3.60760 5.35624 -0.010069 0.012653 -0.048603
3.34160 3.38535 12.56993 0.061041 0.119198 0.129452
1.23036 6.14443 8.94875 -0.099197 -0.211327 0.244058
3.67381 6.07690 7.18436 -0.024525 0.001284 0.076863
3.16812 5.78513 14.45195 -0.031428 0.092608 -0.076118
1.08088 8.72505 3.43409 0.002264 -0.008724 -0.005261
0.83505 8.52989 10.86021 0.260156 -0.130893 -0.058278
3.47900 8.48857 5.35309 -0.011238 -0.034396 -0.041447
3.34278 8.18578 12.62627 0.067800 -0.194867 0.033424
6.06295 1.68164 9.06016 0.030034 -0.047257 -0.171609
8.44711 0.95776 7.22042 0.073513 -0.023289 -0.071403
7.92807 1.18410 14.44828 0.129950 0.007552 -0.071620
5.78885 3.58967 3.47989 0.043655 -0.028024 0.020751
5.82152 4.13223 10.79981 -0.241462 0.847290 -0.169537
8.22723 3.38064 5.37634 0.023926 0.047679 -0.050548
8.14419 3.43953 12.55652 -0.048483 0.036672 -0.008002
6.13485 6.60862 9.02305 -0.058777 -0.068414 0.149407
8.50944 5.88563 7.14719 0.058167 0.029152 0.055612
7.97459 6.40186 15.25941 -0.393972 -0.191598 -0.023099
5.86005 8.46696 3.45793 0.044662 0.000331 0.035053
5.72428 9.00627 10.85230 0.358167 -0.662124 0.615312
8.32562 8.27961 5.30484 0.003402 0.010861 -0.073101
8.17386 8.33942 12.76160 0.000858 -0.015170 0.034160
9.40390 3.77179 15.24354 -0.070588 0.069650 0.076422
5.29472 2.08031 15.22264 0.000552 0.771161 0.506300
5.62122 4.95394 16.54028 0.557544 0.543679 0.548709
0.67119 0.16173 2.42132 -0.009241 -0.014199 0.004112
0.76780 0.29346 10.27278 -0.117635 0.021856 -0.092357
2.91128 2.35946 6.28834 0.003183 0.016528 0.017636
2.94909 1.82329 12.94017 -0.006848 -0.029311 0.006421
1.47831 2.63152 2.52086 0.008871 0.034798 -0.004290
1.49556 2.70844 9.72226 -0.020736 -0.158429 -0.091714
4.04844 4.78404 6.27610 0.022767 -0.082197 -0.025460
3.47811 4.27587 13.94296 0.048605 0.071947 0.153309
4.50654 3.02370 4.31286 0.035570 -0.021067 -0.006594
4.34341 3.66693 11.26079 -0.502071 -0.684278 1.263416
2.14386 4.25717 4.55451 -0.046656 0.022496 0.001236
1.90666 3.96262 12.03603 0.036682 0.013331 0.031956
2.57870 0.69806 8.34730 0.032834 -0.003128 -0.033579
1.47685 0.69984 14.93296 -0.087228 -0.029890 -0.019390
0.11021 1.42344 7.87481 -0.040622 0.024927 -0.043054
8.73570 2.24415 15.41955 -0.002819 0.014597 0.000795
0.46855 5.08377 2.57039 -0.004261 -0.008285 0.010458
0.66453 5.14960 10.10374 -0.253932 0.154741 -0.445438
2.97805 7.24526 6.28421 -0.016169 0.058020 -0.024960
3.67163 6.69723 13.17553 0.009238 0.065797 0.239349
1.58928 7.44464 2.49881 0.005183 -0.006293 0.003050
1.37728 7.59736 9.65529 -0.026938 0.117408 0.027712
4.08337 9.68223 6.28579 0.020785 -0.036637 0.004334
3.65327 9.19898 13.85894 0.003460 0.020900 0.013224
4.61780 7.90053 4.34818 0.020786 0.003201 0.010543
4.25961 8.49336 11.33067 0.271505 0.118814 -0.262064
2.24916 9.12422 4.50229 -0.029591 0.025976 0.010199
1.79579 8.43012 12.17303 0.001094 -0.000658 0.012385
2.67365 5.63953 8.39714 0.062667 0.021890 -0.081366
0.25361 6.27231 7.66067 -0.016030 0.062114 -0.087169
9.01726 5.25641 15.90073 0.112363 -0.083992 0.064082
5.41072 9.63904 2.44869 0.007357 -0.013657 -0.002591
5.58200 0.79556 10.34351 0.081300 -0.040730 0.223885
7.93904 1.91280 6.00913 -0.028022 0.033351 0.021080
7.63549 1.95271 13.02489 0.012711 -0.059555 0.039575
6.31234 2.32119 2.53686 -0.016270 0.020111 -0.002447
6.39338 3.17739 9.61049 0.075159 -0.065518 0.166970
8.53974 4.34863 6.64330 -0.012109 -0.096348 -0.052765
8.96359 4.17444 13.72663 0.070357 0.027552 0.010642
9.47558 3.22251 4.35528 0.061149 -0.028038 -0.017696
9.19630 3.19497 11.41241 1.142914 -0.326980 -1.808116
6.95325 3.96298 4.55802 -0.051900 0.015304 -0.002440
6.85422 4.24871 12.05434 -0.004312 -0.003517 -0.038623
7.36775 0.96360 8.43014 -0.081245 0.024124 0.060540
6.51108 0.94854 15.25119 -0.025330 -0.137444 -0.001224
4.92637 1.82554 7.91693 0.060487 0.013267 0.065943
3.83183 1.45616 15.51898 -0.035871 -0.154700 0.013671
5.37401 4.77851 2.47698 -0.006884 0.002430 -0.024828
5.70209 5.65574 10.26315 -0.186827 0.059867 -0.350183
8.02405 6.79255 5.89061 -0.032608 0.047214 -0.014318
8.11674 6.99982 13.71863 0.176821 0.061715 -0.073767
6.35244 7.18407 2.51896 0.010237 0.013183 -0.001334
6.29235 8.10836 9.62738 -0.009042 0.109807 -0.075004
8.64195 9.21814 6.59683 0.009417 -0.035394 0.001087
8.63597 9.52902 13.90499 -0.006744 0.103394 0.033580
9.57290 8.14634 4.28435 0.069909 -0.025429 -0.003633
9.10077 8.08767 11.38626 -0.729680 0.332394 1.669308
7.05564 8.87635 4.48975 -0.067076 0.043897 -0.020607
6.73167 8.83830 12.16467 -0.029189 0.024276 -0.040111
7.53745 6.07474 8.42896 -0.013112 -0.010742 -0.025230
6.53466 5.62833 15.29048 -1.062024 -0.260096 0.759209
5.04257 6.65376 7.83014 -0.006700 0.020414 -0.065106
3.96956 5.91469 15.92516 0.526473 -0.121464 0.648218
5.51252 3.30143 16.27586 -0.592913 0.945525 -0.228476
5.28298 2.63047 13.67198 -0.094323 -0.060121 -0.089027
8.07967 7.59584 16.37057 0.126782 0.030816 0.083194
1.18088 3.56566 15.77101 -0.012617 0.058417 -0.040386
1.61609 6.29855 14.66057 0.415239 -0.141433 0.284501
6.67694 4.73860 17.89858 -0.817553 0.565658 -0.486896
4.25499 6.22159 18.25661 -0.722498 -0.041970 -2.308121
0.97890 1.10553 2.51757 0.002678 -0.015856 -0.010220
1.91994 2.91559 1.70414 0.007200 -0.015548 0.000645
0.90863 5.97807 2.57133 0.008770 0.007071 -0.006146
2.02044 7.69333 1.66475 0.000023 -0.013344 0.013675
5.74587 0.83143 2.53578 0.004078 -0.013175 -0.025440
6.68857 2.58671 1.68167 0.001568 -0.011425 0.004835
5.74850 5.70069 2.54215 0.013838 0.016061 -0.006851
6.74205 7.43679 1.66582 0.006062 -0.018229 0.009830
5.98923 2.22403 13.12694 0.090320 -0.038967 -0.138614
0.79684 0.14407 14.50277 -0.006152 0.012409 0.011334
7.48389 8.35643 16.27910 -0.030392 0.044631 0.003628
1.44480 2.62443 15.80536 0.038639 -0.072170 0.008569
1.15352 5.97602 15.46015 0.010724 0.057281 -0.056688
7.58587 5.09528 18.03647 -0.863660 0.179369 -0.551433
4.89198 5.87476 18.90200 -0.003013 0.401550 0.037942
3.62059 6.61196 17.14260 2.667529 -2.482188 0.742299
-----------------------------------------------------------------------------------
total drift: 0.050622 0.026564 0.060203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.1867486076 eV
energy without entropy= -843.2028783254 energy(sigma->0) = -843.19212518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.954 0.469 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.625 0.990 0.520 2.135
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.954 0.472 2.049
30 0.628 0.978 0.497 2.103
31 0.591 0.775 0.326 1.692
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 2.996 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.982 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.957 0.006 4.204
93 1.231 3.007 0.005 4.242
94 1.249 2.867 0.005 4.120
95 1.233 2.969 0.005 4.206
96 1.246 2.984 0.011 4.241
97 1.243 2.958 0.011 4.212
98 1.246 2.957 0.011 4.214
99 1.246 2.949 0.011 4.205
100 1.240 2.921 0.008 4.169
101 1.229 2.886 0.006 4.121
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.147 0.005 0.000 0.152
116 0.147 0.006 0.000 0.153
117 0.078 0.002 0.000 0.081
--------------------------------------------------
tot 108.02 238.88 15.94 362.83
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1027.170
User time (sec): 834.847
System time (sec): 192.323
Elapsed time (sec): 1027.344
Maximum memory used (kb): 945740.
Average memory used (kb): N/A
Minor page faults: 289709
Major page faults: 0
Voluntary context switches: 21499