iterations/neb0_image05_iter1_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 19:26:24
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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 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 0.323 0.593 0.616- 39 1.62 99 1.63 51 1.64 94 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 1.63
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- 51 1.61 57 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 0.121 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 0.816 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 1.66 47 1.68
30 0.545 0.217 0.651- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.600 0.496 0.708- 100 1.44 95 1.58 92 1.60
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 0.302 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 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 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 0.540 0.678- 29 1.66 24 1.67
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 0.200 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 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.62 3 1.65
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 0.575 0.656- 31 1.60 24 1.62
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.405 0.604 0.676- 10 1.64
95 0.570 0.340 0.695- 31 1.58 30 1.61
96 0.542 0.269 0.584- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.166 0.646 0.626- 114 0.97 10 1.63
100 0.687 0.490 0.758- 115 0.87 31 1.44
101 0.444 0.636 0.786- 116 0.79
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 0.228 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 0.119 0.613 0.660- 99 0.97
115 0.768 0.517 0.769- 100 0.87
116 0.500 0.602 0.806- 101 0.79
117 0.349 0.700 0.731-
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
0.303538830 0.088628380 0.609049950
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343160910 0.347386050 0.536588680
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.322728590 0.593476160 0.615565960
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343179260 0.839919230 0.538891250
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813573410 0.121373020 0.616658150
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835839270 0.353031100 0.536042450
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.816294470 0.655959350 0.651418890
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838692330 0.855573180 0.544841010
0.964547400 0.387143090 0.650975250
0.544565930 0.216628650 0.650662430
0.600423070 0.495900170 0.707789920
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302496290 0.187269000 0.552443380
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356844530 0.438533770 0.595028160
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195761100 0.406575370 0.513797930
0.264636230 0.071637870 0.356300840
0.151722230 0.071650020 0.637362950
0.011309780 0.146078830 0.336132900
0.896872490 0.229860090 0.658053620
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376942500 0.687923620 0.562406380
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374843110 0.944012970 0.591618320
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184436870 0.865020650 0.519614430
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925379040 0.540040890 0.678142080
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783427660 0.200377610 0.555990570
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920091650 0.428366200 0.586090890
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703431540 0.435892430 0.514538920
0.756106810 0.098888730 0.359836870
0.667861380 0.097540070 0.650942130
0.505562790 0.187344010 0.337930610
0.394323210 0.150351370 0.662426910
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832967490 0.718057690 0.585903700
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886272780 0.977921450 0.593524860
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690844400 0.907016980 0.519251830
0.773522520 0.623413830 0.359786520
0.671319890 0.575069130 0.655552130
0.517488120 0.682834440 0.334225970
0.405416330 0.603726090 0.676315910
0.569803340 0.339904210 0.695298890
0.541960940 0.269406280 0.583943330
0.829125720 0.779240460 0.698650780
0.120880670 0.366059000 0.673168080
0.165731130 0.646213840 0.625939490
0.686671430 0.490237840 0.757764410
0.444434970 0.636068120 0.785789710
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
0.614368340 0.228308700 0.560388160
0.081730930 0.014774590 0.619059040
0.768053530 0.857518730 0.694749620
0.148111940 0.269399270 0.674647170
0.118506120 0.613207590 0.659836990
0.767726770 0.516949580 0.768980740
0.499567760 0.602239450 0.806287130
0.348817260 0.699780720 0.730985620
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
0.30353883 0.08862838 0.60904995
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34316091 0.34738605 0.53658868
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32272859 0.59347616 0.61556596
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34317926 0.83991923 0.53889125
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81357341 0.12137302 0.61665815
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83583927 0.35303110 0.53604245
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81629447 0.65595935 0.65141889
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83869233 0.85557318 0.54484101
0.96454740 0.38714309 0.65097525
0.54456593 0.21662865 0.65066243
0.60042307 0.49590017 0.70778992
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30249629 0.18726900 0.55244338
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35684453 0.43853377 0.59502816
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19576110 0.40657537 0.51379793
0.26463623 0.07163787 0.35630084
0.15172223 0.07165002 0.63736295
0.01130978 0.14607883 0.33613290
0.89687249 0.22986009 0.65805362
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37694250 0.68792362 0.56240638
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37484311 0.94401297 0.59161832
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18443687 0.86502065 0.51961443
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92537904 0.54004089 0.67814208
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78342766 0.20037761 0.55599057
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92009165 0.42836620 0.58609089
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70343154 0.43589243 0.51453892
0.75610681 0.09888873 0.35983687
0.66786138 0.09754007 0.65094213
0.50556279 0.18734401 0.33793061
0.39432321 0.15035137 0.66242691
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83296749 0.71805769 0.58590370
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88627278 0.97792145 0.59352486
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69084440 0.90701698 0.51925183
0.77352252 0.62341383 0.35978652
0.67131989 0.57506913 0.65555213
0.51748812 0.68283444 0.33422597
0.40541633 0.60372609 0.67631591
0.56980334 0.33990421 0.69529889
0.54196094 0.26940628 0.58394333
0.82912572 0.77924046 0.69865078
0.12088067 0.36605900 0.67316808
0.16573113 0.64621384 0.62593949
0.68667143 0.49023784 0.75776441
0.44443497 0.63606812 0.78578971
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
0.61436834 0.22830870 0.56038816
0.08173093 0.01477459 0.61905904
0.76805353 0.85751873 0.69474962
0.14811194 0.26939927 0.67464717
0.11850612 0.61320759 0.65983699
0.76772677 0.51694958 0.76898074
0.49956776 0.60223945 0.80628713
0.34881726 0.69978072 0.73098562
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95777949 0.86362330 14.26862733
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34386972 3.38504083 12.57102789
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.14477065 5.78302162 14.42128233
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34404853 8.18444175 12.62497176
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92771965 1.18269755 14.44686981
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14468532 3.44004801 12.55823099
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.95423453 6.39187781 15.26123330
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17248645 8.33697885 12.76436083
9.39885852 3.77244615 15.25083984
5.30642468 2.11089889 15.24351120
5.85071453 4.83220994 16.58187575
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94762065 1.82480906 12.94246672
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47720729 4.27321339 13.94012932
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90755880 3.96180051 12.03709349
2.57870011 0.69806233 8.34730206
1.47842996 0.69818072 14.93193524
0.11020612 1.42343886 7.87481402
8.73941254 2.23983027 15.41666963
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67304834 6.70334789 13.17587670
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65259121 9.19876446 13.86024468
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79721188 8.42903802 12.17336059
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01718949 5.26233125 15.88729564
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63396982 1.95254355 13.02556916
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96566747 4.17413733 13.73074982
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85446202 4.24747532 12.05445317
7.36774671 0.96360343 8.43014304
6.50785500 0.95046165 15.25006392
4.92636561 1.82553998 7.91693019
3.84241154 1.46507186 15.51912567
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11670177 6.99698391 13.72636439
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63612558 9.52917954 13.90491049
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73180890 8.83826370 12.16486571
7.53745096 6.07474385 8.42896346
6.54155583 5.60365762 15.35806552
5.04256984 6.65375729 7.83013907
3.95050645 5.88290021 15.84451272
5.55234608 3.31213539 16.28923990
5.28104083 2.62518100 13.68043747
8.07926634 7.59316840 16.36776691
1.17789993 3.56699603 15.77076636
1.61493716 6.29691445 14.66431007
6.69114615 4.77703439 17.75266211
4.33071657 6.19805130 18.40922987
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
5.98660170 2.22471303 13.12859449
0.79641234 0.14396833 14.50311709
7.48415937 8.35593691 16.27637178
1.44325014 2.62511269 15.80541801
1.15476156 5.97529098 15.45844985
7.48097532 5.03732213 18.01543470
4.86794812 5.86841392 18.88943687
3.39898700 6.81888727 17.12529719
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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) : 0.4238149E+04 (-0.2387147E+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 = 46020.30415293
-Hartree energ DENC = -76112.92825242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67218444
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03113043
eigenvalues EBANDS = -1941.98990860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.14922318 eV
energy without entropy = 4238.11809274 energy(sigma->0) = 4238.13884637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4661301E+04 (-0.4562236E+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 = 46020.30415293
-Hartree energ DENC = -76112.92825242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67218444
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02072480
eigenvalues EBANDS = -6603.28051386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.15178771 eV
energy without entropy = -423.17251251 energy(sigma->0) = -423.15869597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146981E+03 (-0.5123170E+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 = 46020.30415293
-Hartree energ DENC = -76112.92825242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67218444
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02761427
eigenvalues EBANDS = -7117.98552867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -937.84991305 eV
energy without entropy = -937.87752732 energy(sigma->0) = -937.85911781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1229033E+02 (-0.1224498E+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 = 46020.30415293
-Hartree energ DENC = -76112.92825242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67218444
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02815307
eigenvalues EBANDS = -7130.27640119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.14024678 eV
energy without entropy = -950.16839984 energy(sigma->0) = -950.14963113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3987507E+00 (-0.3982480E+00)
number of electron 560.0000307 magnetization
augmentation part 52.0332965 magnetization
Broyden mixing:
rms(total) = 0.82087E+01 rms(broyden)= 0.82031E+01
rms(prec ) = 0.85259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -76112.92825242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.67218444
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02786619
eigenvalues EBANDS = -7130.67486502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.53899749 eV
energy without entropy = -950.56686368 energy(sigma->0) = -950.54828622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1109777E+03 (-0.4795018E+02)
number of electron 560.0000259 magnetization
augmentation part 42.2667686 magnetization
Broyden mixing:
rms(total) = 0.37992E+01 rms(broyden)= 0.37969E+01
rms(prec ) = 0.38325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
1.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77434.52421964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.28923762
PAW double counting = 46088.53832865 -45692.22051217
entropy T*S EENTRO = 0.01475785
eigenvalues EBANDS = -5758.68019539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.56127916 eV
energy without entropy = -839.57603701 energy(sigma->0) = -839.56619845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.6048598E+00 (-0.1501488E+01)
number of electron 560.0000256 magnetization
augmentation part 41.6322500 magnetization
Broyden mixing:
rms(total) = 0.14727E+01 rms(broyden)= 0.14725E+01
rms(prec ) = 0.15013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.2725 1.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77641.77348149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03115865
PAW double counting = 65840.86673605 -65444.22065013
entropy T*S EENTRO = 0.01397287
eigenvalues EBANDS = -5561.89547926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.95641940 eV
energy without entropy = -838.97039226 energy(sigma->0) = -838.96107702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3753243E+00 (-0.1004198E+00)
number of electron 560.0000256 magnetization
augmentation part 41.8027084 magnetization
Broyden mixing:
rms(total) = 0.60470E+00 rms(broyden)= 0.60468E+00
rms(prec ) = 0.62224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
1.0839 1.0839 2.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77744.06536889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11429380
PAW double counting = 76079.33213789 -75682.85813697
entropy T*S EENTRO = 0.01285921
eigenvalues EBANDS = -5463.13820410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.58109513 eV
energy without entropy = -838.59395435 energy(sigma->0) = -838.58538154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5445622E-01 (-0.4295669E-01)
number of electron 560.0000255 magnetization
augmentation part 41.7518209 magnetization
Broyden mixing:
rms(total) = 0.88900E-01 rms(broyden)= 0.88856E-01
rms(prec ) = 0.10073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.5095 1.0352 1.0352 1.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77867.98218466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74399201
PAW double counting = 83999.11440845 -83603.15782775
entropy T*S EENTRO = 0.01226697
eigenvalues EBANDS = -5344.27861785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.52663891 eV
energy without entropy = -838.53890588 energy(sigma->0) = -838.53072790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1923044E-02 (-0.7467027E-02)
number of electron 560.0000256 magnetization
augmentation part 41.7056099 magnetization
Broyden mixing:
rms(total) = 0.59348E-01 rms(broyden)= 0.59317E-01
rms(prec ) = 0.69026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
2.5458 1.6245 1.0223 1.0223 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77893.08039894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35619103
PAW double counting = 83602.69013308 -83206.71626874
entropy T*S EENTRO = 0.01228171
eigenvalues EBANDS = -5319.81182401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.52856196 eV
energy without entropy = -838.54084367 energy(sigma->0) = -838.53265586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2253903E-02 (-0.8763450E-03)
number of electron 560.0000255 magnetization
augmentation part 41.7165147 magnetization
Broyden mixing:
rms(total) = 0.33470E-01 rms(broyden)= 0.33465E-01
rms(prec ) = 0.43655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.5039 2.2185 1.0282 1.0282 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77906.03522367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50010171
PAW double counting = 83415.61096820 -83019.55050051
entropy T*S EENTRO = 0.01230779
eigenvalues EBANDS = -5307.08528549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.52630806 eV
energy without entropy = -838.53861584 energy(sigma->0) = -838.53041065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1185264E-02 (-0.6773361E-03)
number of electron 560.0000255 magnetization
augmentation part 41.7150518 magnetization
Broyden mixing:
rms(total) = 0.12665E-01 rms(broyden)= 0.12654E-01
rms(prec ) = 0.23138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.9198 2.5120 1.1457 1.1457 0.8923 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77923.78598783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65355769
PAW double counting = 83113.90412513 -82717.77877284
entropy T*S EENTRO = 0.01231422
eigenvalues EBANDS = -5289.55168307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.52512279 eV
energy without entropy = -838.53743701 energy(sigma->0) = -838.52922753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1649448E-02 (-0.4744513E-03)
number of electron 560.0000255 magnetization
augmentation part 41.7205001 magnetization
Broyden mixing:
rms(total) = 0.13083E-01 rms(broyden)= 0.13075E-01
rms(prec ) = 0.18000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
3.0949 2.5180 1.2994 1.0731 1.0731 1.1044 0.9377 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77939.05731906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73524055
PAW double counting = 83007.82033591 -82611.63972443
entropy T*S EENTRO = 0.01235226
eigenvalues EBANDS = -5274.41898139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.52677224 eV
energy without entropy = -838.53912450 energy(sigma->0) = -838.53088966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3440414E-02 (-0.3135554E-03)
number of electron 560.0000255 magnetization
augmentation part 41.7206016 magnetization
Broyden mixing:
rms(total) = 0.95312E-02 rms(broyden)= 0.95223E-02
rms(prec ) = 0.12842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
3.1856 2.5389 1.5259 1.0809 1.0809 1.0656 0.8468 0.8468 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77947.36764992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76360759
PAW double counting = 83056.07471530 -82659.89396404
entropy T*S EENTRO = 0.01234776
eigenvalues EBANDS = -5266.14059327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.53021265 eV
energy without entropy = -838.54256041 energy(sigma->0) = -838.53432857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2650387E-02 (-0.4465871E-04)
number of electron 560.0000255 magnetization
augmentation part 41.7186772 magnetization
Broyden mixing:
rms(total) = 0.59626E-02 rms(broyden)= 0.59610E-02
rms(prec ) = 0.86481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
4.3864 2.6449 2.4341 1.0982 1.0982 1.0461 1.0461 0.9404 0.9404 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77952.54402509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78315612
PAW double counting = 83091.34849658 -82695.17293725
entropy T*S EENTRO = 0.01236608
eigenvalues EBANDS = -5260.98124340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.53286304 eV
energy without entropy = -838.54522912 energy(sigma->0) = -838.53698507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4176082E-02 (-0.9934762E-04)
number of electron 560.0000255 magnetization
augmentation part 41.7172170 magnetization
Broyden mixing:
rms(total) = 0.34545E-02 rms(broyden)= 0.34504E-02
rms(prec ) = 0.44553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
5.3036 2.7798 2.4806 1.0564 1.0564 1.1497 1.1497 0.9957 0.9957 0.8798
0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77960.90790056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80598338
PAW double counting = 83149.91308930 -82753.74267229
entropy T*S EENTRO = 0.01237427
eigenvalues EBANDS = -5252.63923713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.53703912 eV
energy without entropy = -838.54941340 energy(sigma->0) = -838.54116388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1373106E-02 (-0.2444662E-04)
number of electron 560.0000255 magnetization
augmentation part 41.7166967 magnetization
Broyden mixing:
rms(total) = 0.25480E-02 rms(broyden)= 0.25463E-02
rms(prec ) = 0.31603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
5.8051 2.8109 2.4420 1.6200 1.0664 1.0664 1.0114 1.0114 1.0284 0.9488
0.6529 0.6529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77962.70538630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80527451
PAW double counting = 83148.76374485 -82752.59575510
entropy T*S EENTRO = 0.01237522
eigenvalues EBANDS = -5250.83998933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.53841223 eV
energy without entropy = -838.55078745 energy(sigma->0) = -838.54253730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.8887816E-03 (-0.5117688E-05)
number of electron 560.0000255 magnetization
augmentation part 41.7168621 magnetization
Broyden mixing:
rms(total) = 0.15086E-02 rms(broyden)= 0.15079E-02
rms(prec ) = 0.19665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
6.1866 2.8893 2.5189 1.8415 0.9837 0.9837 1.1388 1.1388 0.9339 0.9339
1.0198 0.9048 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77963.51626248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80173644
PAW double counting = 83134.98311043 -82738.81470042
entropy T*S EENTRO = 0.01237791
eigenvalues EBANDS = -5250.02688682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.53930101 eV
energy without entropy = -838.55167892 energy(sigma->0) = -838.54342698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6312133E-03 (-0.2523202E-05)
number of electron 560.0000255 magnetization
augmentation part 41.7171511 magnetization
Broyden mixing:
rms(total) = 0.79509E-03 rms(broyden)= 0.79463E-03
rms(prec ) = 0.10821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
7.2283 3.4693 2.6435 2.4181 1.0364 1.0364 1.2790 1.0149 1.0149 1.0161
1.0161 0.9372 0.7561 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77964.06682921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79878304
PAW double counting = 83133.74178177 -82737.57346957
entropy T*S EENTRO = 0.01237922
eigenvalues EBANDS = -5249.47390139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.53993222 eV
energy without entropy = -838.55231144 energy(sigma->0) = -838.54405863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.3467404E-03 (-0.2774797E-05)
number of electron 560.0000255 magnetization
augmentation part 41.7174528 magnetization
Broyden mixing:
rms(total) = 0.52940E-03 rms(broyden)= 0.52876E-03
rms(prec ) = 0.62033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
7.5207 3.8113 2.6332 2.4320 1.6377 1.2355 1.2355 1.0224 1.0224 1.0284
1.0284 0.9129 0.9129 0.7686 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77964.43620713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79715558
PAW double counting = 83127.93636186 -82731.76757825
entropy T*S EENTRO = 0.01238066
eigenvalues EBANDS = -5249.10371560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.54027896 eV
energy without entropy = -838.55265963 energy(sigma->0) = -838.54440585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.6282294E-04 (-0.1765292E-05)
number of electron 560.0000255 magnetization
augmentation part 41.7171476 magnetization
Broyden mixing:
rms(total) = 0.56874E-03 rms(broyden)= 0.56828E-03
rms(prec ) = 0.60757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
7.6319 3.9643 2.7553 2.4493 1.8965 1.0231 1.0231 1.1922 1.1922 1.0176
1.0176 0.9160 0.9160 0.7423 0.7423 0.6665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77964.54333818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80079910
PAW double counting = 83130.49961196 -82734.33114164
entropy T*S EENTRO = 0.01238213
eigenvalues EBANDS = -5248.99997907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.54034179 eV
energy without entropy = -838.55272391 energy(sigma->0) = -838.54446916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1295572E-04 (-0.3221819E-06)
number of electron 560.0000255 magnetization
augmentation part 41.7172120 magnetization
Broyden mixing:
rms(total) = 0.49425E-03 rms(broyden)= 0.49423E-03
rms(prec ) = 0.52184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8141
7.7489 4.1452 2.8165 2.4357 1.9578 1.0249 1.0249 0.9972 0.9972 1.1695
1.1695 1.0346 1.0346 0.8888 0.8888 0.7532 0.7532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77964.53658141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80045895
PAW double counting = 83130.25719169 -82734.08807217
entropy T*S EENTRO = 0.01238251
eigenvalues EBANDS = -5249.00705823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.54035474 eV
energy without entropy = -838.55273725 energy(sigma->0) = -838.54448225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5948525E-05 (-0.1272539E-06)
number of electron 560.0000255 magnetization
augmentation part 41.7172120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46020.30415293
-Hartree energ DENC = -77964.54286785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80047492
PAW double counting = 83130.20811502 -82734.03870179
entropy T*S EENTRO = 0.01238257
eigenvalues EBANDS = -5249.00108748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -838.54036069 eV
energy without entropy = -838.55274326 energy(sigma->0) = -838.54448822
--------------------------------------------------------------------------------------------------------
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 -90.2606 2 -90.2737 3 -90.1961 4 -89.9654 5 -90.0240
6 -90.2140 7 -90.2924 8 -90.1518 9 -90.2190 10 -89.5270
11 -89.9390 12 -90.3635 13 -90.2015 14 -90.1397 15 -90.4094
16 -90.2543 17 -91.1818 18 -89.9781 19 -90.3428 20 -90.1854
21 -90.4226 22 -90.2000 23 -90.1511 24 -90.7023 25 -89.9572
26 -90.5104 27 -90.1800 28 -91.1922 29 -90.8128 30 -90.7212
31 -90.9140 32 -75.4626 33 -76.2484 34 -76.1349 35 -75.9744
36 -76.4760 37 -76.0716 38 -76.1287 39 -75.6554 40 -76.0629
41 -76.1978 42 -76.0716 43 -75.6818 44 -76.1582 45 -76.2962
46 -76.1608 47 -76.7807 48 -75.4900 49 -75.9521 50 -76.0881
51 -75.8838 52 -76.4463 53 -76.1683 54 -76.1429 55 -76.1275
56 -76.0508 57 -76.2324 58 -76.0519 59 -76.2655 60 -76.0903
61 -76.0484 62 -76.5786 63 -75.4888 64 -76.4485 65 -76.1178
66 -76.9018 67 -76.5266 68 -76.3783 69 -76.1013 70 -76.5680
71 -76.0743 72 -76.3145 73 -76.0574 74 -76.5061 75 -76.2348
76 -76.7822 77 -76.2550 78 -76.3460 79 -75.5140 80 -76.0613
81 -76.0764 82 -76.5423 83 -76.5096 84 -76.1879 85 -76.1424
86 -76.9181 87 -76.0512 88 -76.4816 89 -76.0398 90 -76.4211
91 -76.1469 92 -76.4961 93 -76.1573 94 -75.3619 95 -76.9476
96 -76.4632 97 -76.2994 98 -76.2948 99 -75.7448 100 -77.2985
101 -73.6191 102 -38.9505 103 -40.6902 104 -38.9867 105 -40.6476
106 -38.9606 107 -40.7358 108 -38.9891 109 -40.7160 110 -40.4485
111 -40.3020 112 -40.5471 113 -40.1722 114 -39.9335 115 -43.0390
116 -42.7396 117 -38.3564
E-fermi : -0.2627 XC(G=0): -6.1536 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8549 2.00000
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202 -4.3272 2.00000
203 -4.3019 2.00000
204 -4.2915 2.00000
205 -4.2711 2.00000
206 -4.2503 2.00000
207 -4.2313 2.00000
208 -4.2034 2.00000
209 -4.1962 2.00000
210 -4.1603 2.00000
211 -4.1535 2.00000
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249 -3.2613 2.00000
250 -3.2395 2.00000
251 -3.2267 2.00000
252 -3.2077 2.00000
253 -3.1842 2.00000
254 -3.1515 2.00000
255 -3.1286 2.00000
256 -3.1153 2.00000
257 -3.0866 2.00000
258 -3.0782 2.00000
259 -3.0619 2.00000
260 -3.0352 2.00000
261 -3.0265 2.00000
262 -2.9964 2.00000
263 -2.9864 2.00000
264 -2.9614 2.00000
265 -2.9499 2.00000
266 -2.8525 2.00000
267 -2.8220 2.00000
268 -2.8117 2.00000
269 -2.7921 2.00000
270 -2.7304 2.00000
271 -2.6831 2.00000
272 -2.6406 2.00000
273 -2.5767 2.00000
274 -2.5134 2.00000
275 -2.5051 2.00000
276 -2.4416 2.00000
277 -2.4371 2.00000
278 -2.2088 2.00000
279 -0.7688 2.00202
280 -0.4301 1.99776
281 1.6666 -0.00000
282 2.4505 -0.00000
283 3.0604 -0.00000
284 3.1600 -0.00000
285 3.6808 -0.00000
286 4.3181 -0.00000
287 4.4261 -0.00000
288 4.4284 -0.00000
289 4.4654 -0.00000
290 4.5837 -0.00000
291 4.6633 -0.00000
292 4.8977 -0.00000
293 4.9825 -0.00000
294 5.1445 0.00000
295 5.2107 0.00000
296 5.2438 0.00000
297 5.3145 0.00000
298 5.3587 0.00000
299 5.4112 0.00000
300 5.4552 0.00000
301 5.4889 0.00000
302 5.5583 0.00000
303 5.7163 0.00000
304 5.7600 0.00000
305 5.7843 0.00000
306 5.8681 0.00000
307 5.9188 0.00000
308 5.9477 0.00000
309 6.0489 0.00000
310 6.0903 0.00000
311 6.1797 0.00000
312 6.2142 0.00000
313 6.2285 0.00000
314 6.2665 0.00000
315 6.3129 0.00000
316 6.3509 0.00000
317 6.3775 0.00000
318 6.3859 0.00000
319 6.4210 0.00000
320 6.4461 0.00000
321 6.4667 0.00000
322 6.5641 0.00000
323 6.5786 0.00000
324 6.6179 0.00000
325 6.6483 0.00000
326 6.6675 0.00000
327 6.6892 0.00000
328 6.7265 0.00000
329 6.7581 0.00000
330 6.7911 0.00000
331 6.8330 0.00000
332 6.8644 0.00000
333 6.8719 0.00000
334 6.8896 0.00000
335 6.9313 0.00000
336 6.9530 0.00000
337 6.9774 0.00000
338 7.0166 0.00000
339 7.0636 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.7603 2.00000
2 -22.3878 2.00000
3 -21.9092 2.00000
4 -21.7582 2.00000
5 -21.6679 2.00000
6 -21.5995 2.00000
7 -21.5517 2.00000
8 -21.5360 2.00000
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17 -21.2002 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 0.075 -0.082 -0.007 -0.033
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0.075 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.668 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 57514.65016 57589.89256-69084.42713 35.98970 326.17997 -109.70472
Hartree 67535.97722 67282.43285-56853.79822 42.73269 384.11468 -106.88767
E(xc) -2611.17848 -2609.56344 -2611.36008 0.61763 -0.18782 -0.35516
Local ************************118037.86090 -65.01271 -732.15629 201.15815
n-local -802.76590 -792.74284 -774.98939 -7.75673 -3.20093 2.15673
augment 335.88514 331.28607 329.61618 0.50997 1.45333 1.33691
Kinetic 10546.46895 10468.37259 10444.39689 4.09022 20.58279 25.78801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9692777 -21.9144289 -29.1036621 11.1707699 -3.2142676 13.4922491
in kB -3.5790807 -15.7836841 -20.9616692 8.0456536 -2.3150494 9.7176795
external PRESSURE = -13.4414780 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
-----------------------------------------------------------------------------------------------
0.452E+01 0.108E+02 0.737E+02 -.407E+01 -.999E+01 -.735E+02 -.443E+00 -.726E+00 -.635E-01 -.955E-04 -.197E-03 -.273E-03
0.226E+01 0.772E+01 0.231E+03 -.242E+01 -.751E+01 -.231E+03 0.883E-01 -.262E+00 -.337E+00 0.374E-04 0.161E-04 0.309E-03
0.406E+02 0.547E+02 -.458E+03 -.406E+02 -.559E+02 0.458E+03 0.548E-01 0.119E+01 0.173E+00 0.695E-04 -.175E-03 0.448E-03
0.231E+01 -.915E+01 0.508E+03 -.264E+01 0.118E+02 -.509E+03 0.320E+00 -.269E+01 0.144E+01 0.264E-04 -.414E-03 0.507E-03
0.172E+02 -.726E+00 -.759E+02 -.144E+02 0.184E+01 0.765E+02 -.287E+01 -.652E+00 -.120E+01 -.243E-03 -.614E-04 -.479E-03
0.815E+01 0.281E+00 0.375E+03 -.796E+01 -.105E+00 -.376E+03 -.193E+00 -.162E+00 0.265E+00 -.113E-03 -.886E-04 0.747E-03
-.108E+02 0.529E+01 -.217E+03 0.441E+01 -.250E+01 0.218E+03 0.631E+01 -.264E+01 -.127E+01 0.140E-03 -.736E-04 -.718E-04
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0.190E+02 -.584E+02 -.451E+03 -.190E+02 0.582E+02 0.453E+03 0.251E+00 0.168E+00 -.169E+01 0.161E-03 0.230E-03 0.767E-03
0.311E+01 -.145E+02 0.509E+03 -.334E+01 0.171E+02 -.511E+03 0.237E+00 -.262E+01 0.158E+01 -.308E-04 0.653E-05 0.299E-03
0.107E+02 0.331E+01 -.102E+03 -.100E+02 -.362E+01 0.101E+03 -.346E+00 0.178E+00 0.668E+00 -.151E-03 0.316E-04 -.406E-03
0.662E+01 -.218E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.754E-01 -.262E-01 0.361E+00 -.104E-03 0.953E-04 0.680E-03
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0.169E+01 -.169E+02 -.659E+02 -.240E+01 0.180E+02 0.655E+02 0.409E+00 -.326E+00 0.198E+00 0.231E-03 0.508E-04 -.517E-03
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0.532E-01 0.455E+01 0.232E+03 0.315E+00 -.433E+01 -.233E+03 -.307E+00 -.193E+00 0.223E+00 0.421E-04 -.163E-04 0.344E-03
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0.134E+02 -.254E+02 -.633E+03 -.432E+01 0.126E+02 0.651E+03 -.908E+01 0.125E+02 -.177E+02 0.231E-03 0.421E-03 0.748E-03
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.431E+01 -.101E-04 -.209E-03 0.114E-02
0.619E+02 -.757E+01 -.951E+02 -.760E+02 0.466E+01 0.795E+02 0.136E+02 0.221E+01 0.169E+02 0.301E-03 -.568E-04 -.738E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.174E+01 -.212E+02 -.449E+01 -.359E-03 -.129E-03 0.106E-02
0.459E+02 -.824E+02 -.325E+03 -.511E+02 0.993E+02 0.342E+03 0.521E+01 -.168E+02 -.164E+02 -.170E-03 -.225E-05 -.569E-03
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0.769E+02 0.881E+02 -.863E+03 -.800E+02 -.720E+02 0.894E+03 0.309E+01 -.160E+02 -.306E+02 0.250E-03 -.129E-03 0.191E-03
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0.897E+02 -.468E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.270E-03 -.307E-03 0.772E-03
0.727E+02 -.448E+02 -.684E+02 -.882E+02 0.540E+02 0.777E+02 0.152E+02 -.901E+01 -.975E+01 -.158E-03 0.188E-03 -.697E-03
0.103E+03 -.249E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.152E+01 -.496E+00 -.179E-03 0.912E-04 0.876E-03
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0.998E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.242E+01 0.614E-05 0.240E-03 0.110E-02
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0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.162E+01 -.211E+02 -.382E+01 -.408E-03 0.195E-03 0.826E-03
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0.686E+02 -.479E+02 0.909E+03 -.900E+02 0.412E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 0.261E-03 -.123E-04 0.391E-03
0.536E+02 -.180E+02 -.118E+03 -.667E+02 0.318E+02 0.133E+03 0.132E+02 -.138E+02 -.144E+02 0.175E-03 -.928E-04 -.547E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.107E-03 -.128E-03 0.839E-03
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0.176E-01 0.701E+02 0.696E+03 0.408E+00 -.869E+02 -.700E+03 -.366E+00 0.168E+02 0.361E+01 0.267E-03 -.334E-03 0.894E-03
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0.548E+01 -.823E+02 0.643E+03 -.830E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.494E+01 0.411E-04 -.253E-03 0.113E-02
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0.706E+02 -.470E+02 0.905E+03 -.928E+02 0.411E+02 -.929E+03 0.222E+02 0.588E+01 0.239E+02 0.184E-03 -.372E-03 0.112E-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 0.924E-04 0.793E-04 0.564E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.159E-04 -.171E-03 0.135E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 0.665E-04 0.115E-03 0.156E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.143E-05 0.817E-04 0.108E-03
-.308E+02 0.387E+02 -.266E+02 0.365E+02 -.418E+02 0.220E+02 -.557E+01 0.312E+01 0.463E+01 0.743E-04 -.548E-04 -.101E-04
0.455E+02 0.541E+02 -.957E+02 -.512E+02 -.587E+02 0.923E+02 0.578E+01 0.461E+01 0.337E+01 0.892E-04 0.523E-04 0.276E-04
0.481E+02 -.756E+02 -.146E+03 -.531E+02 0.822E+02 0.145E+03 0.500E+01 -.661E+01 0.528E+00 -.504E-04 -.174E-03 0.696E-04
-.259E+02 0.749E+02 -.162E+03 0.283E+02 -.827E+02 0.162E+03 -.239E+01 0.779E+01 -.404E+00 0.600E-04 0.875E-04 0.162E-03
0.271E+02 -.326E+01 -.200E+03 -.312E+02 0.631E+00 0.206E+03 0.409E+01 0.261E+01 -.672E+01 0.594E-04 -.683E-05 0.190E-03
-.982E+02 -.266E+02 -.176E+03 0.115E+03 0.323E+02 0.181E+03 -.108E+02 -.344E+01 -.374E+01 -.322E-03 -.815E-04 0.485E-04
-.550E+02 0.298E+02 -.175E+03 0.774E+02 -.434E+02 0.195E+03 -.103E+02 0.644E+01 -.923E+01 -.557E-04 -.633E-04 0.156E-03
0.338E+02 -.441E+02 -.140E+03 -.313E+02 0.416E+02 0.140E+03 0.477E+00 -.563E+00 -.347E+00 -.334E-05 -.246E-04 0.217E-03
-----------------------------------------------------------------------------------------------
-.754E+02 -.746E+02 0.719E+02 0.249E-13 0.711E-13 0.344E-11 0.754E+02 0.747E+02 -.719E+02 0.316E-03 -.196E-02 0.299E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.000398 0.071461 0.112622
3.61639 1.20186 7.19583 -0.070422 -0.055350 -0.044085
2.95778 0.86362 14.26863 0.034558 -0.041850 -0.090653
0.95336 3.86737 3.50655 -0.007412 -0.025572 0.006328
0.88511 3.71588 10.83686 -0.076590 0.465881 -0.545679
3.39957 3.60760 5.35624 -0.010892 0.012845 -0.054732
3.34387 3.38504 12.57103 -0.039368 0.150059 0.157909
1.23036 6.14443 8.94875 -0.094778 -0.208596 0.241974
3.67381 6.07690 7.18436 -0.029195 0.000513 0.071221
3.14477 5.78302 14.42128 0.320079 0.013815 0.480329
1.08088 8.72505 3.43409 0.004902 -0.013004 -0.013272
0.83505 8.52989 10.86021 0.336330 -0.131968 -0.011695
3.47900 8.48857 5.35309 -0.011720 -0.034854 -0.049031
3.34405 8.18444 12.62497 0.045872 -0.131717 0.131269
6.06295 1.68164 9.06016 0.027142 -0.051299 -0.183306
8.44711 0.95776 7.22042 0.076167 -0.024464 -0.079465
7.92772 1.18270 14.44687 0.005702 -0.091901 -0.112535
5.78885 3.58967 3.47989 0.040544 -0.023494 0.015232
5.82152 4.13223 10.79981 -0.293805 0.840638 -0.207425
8.22723 3.38064 5.37634 0.023677 0.048206 -0.056949
8.14469 3.44005 12.55823 0.041572 0.016813 -0.077285
6.13485 6.60862 9.02305 -0.061343 -0.065469 0.135616
8.50944 5.88563 7.14719 0.061016 0.028765 0.046829
7.95423 6.39188 15.26123 0.434268 0.495912 -0.170732
5.86005 8.46696 3.45793 0.043062 -0.001992 0.026040
5.72428 9.00627 10.85230 0.305616 -0.671198 0.601201
8.32562 8.27961 5.30484 0.003168 0.011567 -0.080955
8.17249 8.33698 12.76436 0.021160 0.010155 -0.068910
9.39886 3.77245 15.25084 0.319634 -0.018139 -0.223620
5.30642 2.11090 15.24351 -0.357085 -0.454691 -0.315122
5.85071 4.83221 16.58188 -7.047369 2.758173 -5.764514
0.67119 0.16173 2.42132 -0.010901 -0.012959 0.005848
0.76780 0.29346 10.27278 -0.126629 0.019631 -0.090211
2.91128 2.35946 6.28834 0.003544 0.015077 0.020716
2.94762 1.82481 12.94247 0.012418 -0.075756 -0.017862
1.47831 2.63152 2.52086 0.007121 0.035113 -0.002468
1.49556 2.70844 9.72226 -0.028003 -0.161096 -0.095198
4.04844 4.78404 6.27610 0.023309 -0.080843 -0.022137
3.47721 4.27321 13.94013 0.011277 -0.279664 -0.247992
4.50654 3.02370 4.31286 0.034545 -0.021833 -0.003467
4.34341 3.66693 11.26079 -0.441448 -0.701549 1.235794
2.14386 4.25717 4.55451 -0.045647 0.021662 0.004543
1.90756 3.96180 12.03709 -0.044784 0.008970 -0.062101
2.57870 0.69806 8.34730 0.031939 -0.002922 -0.031917
1.47843 0.69818 14.93194 -0.074503 0.010794 0.038037
0.11021 1.42344 7.87481 -0.042017 0.024678 -0.041411
8.73941 2.23983 15.41667 -0.067443 0.100797 0.129003
0.46855 5.08377 2.57039 -0.006256 -0.010969 0.013190
0.66453 5.14960 10.10374 -0.262486 0.152665 -0.442530
2.97805 7.24526 6.28421 -0.015777 0.056175 -0.021436
3.67305 6.70335 13.17588 -0.020828 0.137837 -0.262674
1.58928 7.44464 2.49881 0.002248 -0.003822 0.008120
1.37728 7.59736 9.65529 -0.035231 0.116359 0.023591
4.08337 9.68223 6.28579 0.021157 -0.034543 0.008025
3.65259 9.19876 13.86024 -0.001235 0.063589 -0.010511
4.61780 7.90053 4.34818 0.018980 0.003373 0.015011
4.25961 8.49336 11.33067 0.343822 0.162190 -0.330510
2.24916 9.12422 4.50229 -0.028430 0.026224 0.014208
1.79721 8.42904 12.17336 -0.092241 0.029350 -0.056773
2.67365 5.63953 8.39714 0.061706 0.021652 -0.080135
0.25361 6.27231 7.66067 -0.017435 0.061397 -0.085451
9.01719 5.26233 15.88730 0.016568 -0.186025 0.331928
5.41072 9.63904 2.44869 0.008590 -0.012034 0.000640
5.58200 0.79556 10.34351 0.090186 -0.039159 0.231215
7.93904 1.91280 6.00913 -0.028478 0.031658 0.024743
7.63397 1.95254 13.02557 0.030294 -0.018270 0.038071
6.31234 2.32119 2.53686 -0.014768 0.019610 -0.002248
6.39338 3.17739 9.61049 0.082136 -0.058376 0.177933
8.53974 4.34863 6.64330 -0.012735 -0.094979 -0.048981
8.96567 4.17414 13.73075 -0.053965 -0.033292 -0.050769
9.47558 3.22251 4.35528 0.058657 -0.028990 -0.014390
9.19630 3.19497 11.41241 1.081924 -0.317429 -1.739354
6.95325 3.96298 4.55802 -0.049787 0.014119 0.001055
6.85446 4.24748 12.05445 0.010696 0.012736 0.013673
7.36775 0.96360 8.43014 -0.084306 0.025065 0.066146
6.50786 0.95046 15.25006 0.019006 0.062035 0.082149
4.92637 1.82554 7.91693 0.065169 0.014361 0.071858
3.84241 1.46507 15.51913 0.079468 0.041120 0.080017
5.37401 4.77851 2.47698 -0.004911 -0.001557 -0.020448
5.70209 5.65574 10.26315 -0.176109 0.050526 -0.336114
8.02405 6.79255 5.89061 -0.032953 0.044913 -0.009796
8.11670 6.99698 13.72636 -0.034856 -0.014859 -0.047033
6.35244 7.18407 2.51896 0.011317 0.014383 0.003249
6.29235 8.10836 9.62738 -0.002813 0.111663 -0.068345
8.64195 9.21814 6.59683 0.008810 -0.033641 0.005286
8.63613 9.52918 13.90491 -0.015097 0.061857 0.042465
9.57290 8.14634 4.28435 0.066849 -0.025763 0.000735
9.10077 8.08767 11.38626 -0.797245 0.310089 1.762252
7.05564 8.87635 4.48975 -0.064775 0.043866 -0.016098
6.73181 8.83826 12.16487 0.013361 -0.001969 0.004306
7.53745 6.07474 8.42896 -0.016453 -0.010623 -0.018830
6.54156 5.60366 15.35807 -0.216284 0.287722 -1.043828
5.04257 6.65376 7.83014 -0.002084 0.020294 -0.058760
3.95051 5.88290 15.84451 0.115580 1.095572 2.394867
5.55235 3.31214 16.28924 -0.768578 -1.544711 -0.590296
5.28104 2.62518 13.68044 0.006636 0.117026 -0.017853
8.07927 7.59317 16.36777 0.009899 -0.036285 0.011058
1.17790 3.56700 15.77077 -0.091686 0.009372 0.001941
1.61494 6.29691 14.66431 -0.242917 0.117883 -0.154884
6.69115 4.77703 17.75266 -0.581152 -2.053818 5.628902
4.33072 6.19805 18.40923 -13.038889 7.522551 -13.128139
0.97890 1.10553 2.51757 0.002941 -0.016396 -0.010178
1.91994 2.91559 1.70414 0.008348 -0.014984 -0.000217
0.90863 5.97807 2.57133 0.010029 0.008834 -0.007444
2.02044 7.69333 1.66475 0.001748 -0.015069 0.009992
5.74587 0.83143 2.53578 0.002751 -0.015498 -0.025346
6.68857 2.58671 1.68167 -0.000241 -0.011258 0.007096
5.74850 5.70069 2.54215 0.012824 0.017256 -0.008333
6.74205 7.43679 1.66582 0.003311 -0.018564 0.007978
5.98660 2.22471 13.12859 0.074868 -0.041517 -0.046871
0.79641 0.14397 14.50312 0.025065 -0.000276 0.001436
7.48416 8.35594 16.27637 -0.020750 -0.002084 0.032982
1.44325 2.62511 15.80542 0.032716 -0.019381 0.005565
1.15476 5.97529 15.45845 0.003233 -0.021023 0.085167
7.48098 5.03732 18.01543 5.953851 2.221942 2.183999
4.86795 5.86841 18.88944 12.197228 -7.076687 11.169155
3.39899 6.81889 17.12530 2.992111 -3.072762 -0.501213
-----------------------------------------------------------------------------------
total drift: 0.080986 0.045874 0.043368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -838.5403606909 eV
energy without entropy= -838.5527432647 energy(sigma->0) = -838.54448822
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.473 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 0.990 0.503 2.126
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.475 2.046
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.624 0.957 0.474 2.055
30 0.627 0.978 0.496 2.101
31 0.641 1.017 0.552 2.210
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 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 2.997 0.006 4.241
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 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 2.991 0.006 4.234
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 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.957 0.006 4.204
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 1.243 2.990 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 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
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 1.228 2.971 0.004 4.204
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 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.999 0.007 4.246
93 1.231 3.007 0.005 4.242
94 1.258 2.825 0.005 4.087
95 1.233 3.021 0.005 4.259
96 1.245 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.955 0.011 4.213
99 1.244 2.964 0.011 4.219
100 1.240 3.143 0.012 4.395
101 1.241 2.970 0.014 4.224
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.183 0.010 0.001 0.194
116 0.228 0.014 0.001 0.244
117 0.063 0.001 0.000 0.064
--------------------------------------------------
tot 108.20 239.55 16.22 363.96
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 976.559
User time (sec): 783.104
System time (sec): 193.456
Elapsed time (sec): 976.719
Maximum memory used (kb): 944892.
Average memory used (kb): N/A
Minor page faults: 299654
Major page faults: 0
Voluntary context switches: 20950