iterations/neb0_image05_iter10_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 22:32:56
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 1.69
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 0.819 0.657 0.651- 97 1.63 92 1.64 82 1.66 62 1.68
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.213 0.650- 78 1.62 95 1.63 96 1.64 76 1.66
31 0.575 0.509 0.706- 95 1.69 92 1.69 100 1.77 94 1.98
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 0.652- 24 1.64 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.407 0.607 0.680- 10 1.69 31 1.98
95 0.565 0.338 0.695- 30 1.63 31 1.69
96 0.542 0.270 0.584- 110 0.98 30 1.64
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 0.765- 115 1.00 31 1.77
101 0.435 0.639 0.778- 116 1.02
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 0.780 0.524 0.770- 100 1.00
116 0.504 0.602 0.807- 101 1.02
117 0.373 0.677 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
0.303322900 0.088551610 0.609038010
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342904620 0.347433100 0.536546730
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.325292370 0.593687050 0.616970250
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343044620 0.840059880 0.538957840
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813595580 0.121504580 0.616715790
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835801730 0.352974710 0.535960910
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818590800 0.657137130 0.651326300
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838842530 0.855838230 0.544711250
0.965153700 0.387059760 0.650630770
0.543250390 0.213190590 0.649687150
0.574725790 0.509316840 0.705554580
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302654830 0.187096100 0.552339670
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.356937120 0.438751810 0.595124940
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195652180 0.406663140 0.513743830
0.264636230 0.071637870 0.356300840
0.151550060 0.071831970 0.637412390
0.011309780 0.146078830 0.336132900
0.896465100 0.230337790 0.658191170
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.376787160 0.687290860 0.562358580
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374915290 0.944045220 0.591558980
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184268740 0.865141210 0.519594820
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925374000 0.539386600 0.678759720
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783594560 0.200399470 0.555961550
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.919851640 0.428388740 0.585903870
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703409020 0.436027120 0.514536990
0.756106810 0.098888730 0.359836870
0.668210220 0.097364860 0.650998340
0.505562790 0.187344010 0.337930610
0.393218080 0.149430630 0.662426210
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.832944150 0.718348460 0.585561590
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886254900 0.977903390 0.593530010
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690836560 0.907016880 0.519245660
0.773522520 0.623413830 0.359786520
0.670688480 0.577792700 0.652432910
0.517488120 0.682834440 0.334225970
0.407413480 0.607325990 0.680049000
0.565494040 0.338362060 0.694672140
0.542179990 0.269997390 0.583571640
0.829154430 0.779512890 0.698771170
0.121181530 0.365910390 0.673181220
0.165759420 0.646427180 0.625748350
0.685056020 0.485710020 0.764628920
0.434875300 0.639447210 0.778436400
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
0.614651320 0.228231980 0.560318150
0.081781760 0.014783040 0.619043320
0.768025070 0.857565000 0.694872890
0.148279120 0.269332830 0.674644600
0.118374630 0.613273500 0.659922710
0.780025230 0.523506220 0.770081290
0.503500740 0.602117820 0.807384510
0.372688070 0.677446630 0.731691740
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
0.30332290 0.08855161 0.60903801
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34290462 0.34743310 0.53654673
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32529237 0.59368705 0.61697025
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34304462 0.84005988 0.53895784
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81359558 0.12150458 0.61671579
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83580173 0.35297471 0.53596091
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81859080 0.65713713 0.65132630
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83884253 0.85583823 0.54471125
0.96515370 0.38705976 0.65063077
0.54325039 0.21319059 0.64968715
0.57472579 0.50931684 0.70555458
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30265483 0.18709610 0.55233967
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35693712 0.43875181 0.59512494
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19565218 0.40666314 0.51374383
0.26463623 0.07163787 0.35630084
0.15155006 0.07183197 0.63741239
0.01130978 0.14607883 0.33613290
0.89646510 0.23033779 0.65819117
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37678716 0.68729086 0.56235858
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37491529 0.94404522 0.59155898
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18426874 0.86514121 0.51959482
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92537400 0.53938660 0.67875972
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78359456 0.20039947 0.55596155
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.91985164 0.42838874 0.58590387
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70340902 0.43602712 0.51453699
0.75610681 0.09888873 0.35983687
0.66821022 0.09736486 0.65099834
0.50556279 0.18734401 0.33793061
0.39321808 0.14943063 0.66242621
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83294415 0.71834846 0.58556159
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88625490 0.97790339 0.59353001
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69083656 0.90701688 0.51924566
0.77352252 0.62341383 0.35978652
0.67068848 0.57779270 0.65243291
0.51748812 0.68283444 0.33422597
0.40741348 0.60732599 0.68004900
0.56549404 0.33836206 0.69467214
0.54217999 0.26999739 0.58357164
0.82915443 0.77951289 0.69877117
0.12118153 0.36591039 0.67318122
0.16575942 0.64642718 0.62574835
0.68505602 0.48571002 0.76462892
0.43487530 0.63944721 0.77843640
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
0.61465132 0.22823198 0.56031815
0.08178176 0.01478304 0.61904332
0.76802507 0.85756500 0.69487289
0.14827912 0.26933283 0.67464460
0.11837463 0.61327350 0.65992271
0.78002523 0.52350622 0.77008129
0.50350074 0.60211782 0.80738451
0.37268807 0.67744663 0.73169174
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95567540 0.86287522 14.26834761
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34137235 3.38549930 12.57004510
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.16975295 5.78507660 14.45418159
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34273655 8.18581229 12.62653181
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92793568 1.18397951 14.44822018
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14431951 3.43949853 12.55632069
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97661070 6.40335448 15.25906413
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17395004 8.33956158 12.76132086
9.40476650 3.77163416 15.24276948
5.29360564 2.07739733 15.22066265
5.60031201 4.96294627 16.52950692
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94916551 1.82312427 12.94003704
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.47810952 4.27533804 13.94239665
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90649745 3.96265577 12.03582605
2.57870011 0.69806233 8.34730206
1.47675228 0.69995370 14.93309350
0.11020612 1.42343886 7.87481402
8.73544280 2.24448513 15.41989211
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67153466 6.69718207 13.17475686
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65329456 9.19907872 13.85885448
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79557357 8.43021280 12.17290117
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01714038 5.25595563 15.90176552
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63559614 1.95275656 13.02488929
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96332873 4.17435697 13.72636838
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85424258 4.24878779 12.05440795
7.36774671 0.96360343 8.43014304
6.51125421 0.94875435 15.25138079
4.92636561 1.82553998 7.91693019
3.83164280 1.45609988 15.51910927
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.11647434 6.99981727 13.71834955
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63595135 9.52900356 13.90503114
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73173251 8.83826272 12.16472116
7.53745096 6.07474385 8.42896346
6.53540317 5.63019696 15.28498944
5.04256984 6.65375729 7.83013907
3.96996732 5.91797879 15.93197036
5.51035488 3.29710819 16.27455660
5.28317532 2.63094097 13.67172964
8.07954610 7.59582304 16.37058736
1.18083161 3.56554793 15.77107420
1.61521283 6.29899330 14.65983210
6.67540508 4.73291386 17.91348166
4.23756408 6.23097824 18.23695888
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
5.98935915 2.22396545 13.12695432
0.79690764 0.14405067 14.50274881
7.48388205 8.35638778 16.27925971
1.44487919 2.62446528 15.80535780
1.15348027 5.97593323 15.46045807
7.60081545 5.10121213 18.04121804
4.90627233 5.86722872 18.91514594
3.63159181 6.60125675 17.14183994
--------------------------------------------------------------------------------------------------------
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) : 0.4222862E+04 (-0.2384376E+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 = 45930.45222277
-Hartree energ DENC = -76065.23722956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.66461066
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02873013
eigenvalues EBANDS = -1914.10576055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.86248986 eV
energy without entropy = 4222.83375973 energy(sigma->0) = 4222.85291315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4647485E+04 (-0.4551823E+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 = 45930.45222277
-Hartree energ DENC = -76065.23722956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.66461066
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00859546
eigenvalues EBANDS = -6561.57071124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.62259551 eV
energy without entropy = -424.63119097 energy(sigma->0) = -424.62546066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144600E+03 (-0.5121291E+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 = 45930.45222277
-Hartree energ DENC = -76065.23722956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.66461066
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02466624
eigenvalues EBANDS = -7076.04681510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.08262859 eV
energy without entropy = -939.10729483 energy(sigma->0) = -939.09085067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1241142E+02 (-0.1236508E+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 = 45930.45222277
-Hartree energ DENC = -76065.23722956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.66461066
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02489551
eigenvalues EBANDS = -7088.45846088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.49404509 eV
energy without entropy = -951.51894060 energy(sigma->0) = -951.50234360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4042485E+00 (-0.4037363E+00)
number of electron 560.0000193 magnetization
augmentation part 51.8337314 magnetization
Broyden mixing:
rms(total) = 0.80870E+01 rms(broyden)= 0.80814E+01
rms(prec ) = 0.84008E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -76065.23722956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.66461066
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02495800
eigenvalues EBANDS = -7088.86277190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.89829362 eV
energy without entropy = -951.92325162 energy(sigma->0) = -951.90661295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079480E+03 (-0.4723039E+02)
number of electron 560.0000166 magnetization
augmentation part 42.1145710 magnetization
Broyden mixing:
rms(total) = 0.37419E+01 rms(broyden)= 0.37396E+01
rms(prec ) = 0.37745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
1.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77370.52783340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.35835507
PAW double counting = 45672.90868028 -45276.14628196
entropy T*S EENTRO = 0.02057467
eigenvalues EBANDS = -5735.73317680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95028838 eV
energy without entropy = -843.97086305 energy(sigma->0) = -843.95714660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.4256503E+00 (-0.1431815E+01)
number of electron 560.0000166 magnetization
augmentation part 41.4925497 magnetization
Broyden mixing:
rms(total) = 0.14581E+01 rms(broyden)= 0.14579E+01
rms(prec ) = 0.14861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.2707 1.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77572.59395206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.82033315
PAW double counting = 64854.32798072 -64457.08840433
entropy T*S EENTRO = 0.02420830
eigenvalues EBANDS = -5544.18419766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52463812 eV
energy without entropy = -843.54884641 energy(sigma->0) = -843.53270755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3195972E+00 (-0.9277021E-01)
number of electron 560.0000166 magnetization
augmentation part 41.6779448 magnetization
Broyden mixing:
rms(total) = 0.59976E+00 rms(broyden)= 0.59974E+00
rms(prec ) = 0.61689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
1.0820 1.0820 2.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77673.31223182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1812.81419001
PAW double counting = 74747.36037791 -74350.20950569
entropy T*S EENTRO = 0.02152605
eigenvalues EBANDS = -5447.04879114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.20504091 eV
energy without entropy = -843.22656696 energy(sigma->0) = -843.21221626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3729862E-01 (-0.4019799E-01)
number of electron 560.0000166 magnetization
augmentation part 41.6172711 magnetization
Broyden mixing:
rms(total) = 0.86371E-01 rms(broyden)= 0.86331E-01
rms(prec ) = 0.97253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.5130 1.0343 1.0343 1.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77798.91312438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.51475418
PAW double counting = 82525.33410683 -82128.69866690
entropy T*S EENTRO = 0.02130622
eigenvalues EBANDS = -5326.59551200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16774228 eV
energy without entropy = -843.18904851 energy(sigma->0) = -843.17484436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2071965E-02 (-0.6816379E-02)
number of electron 560.0000166 magnetization
augmentation part 41.5734922 magnetization
Broyden mixing:
rms(total) = 0.57328E-01 rms(broyden)= 0.57296E-01
rms(prec ) = 0.66189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
2.5571 1.6489 1.0187 1.0187 0.7001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77824.18619533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.09687043
PAW double counting = 82089.87727076 -81693.21911956
entropy T*S EENTRO = 0.02177919
eigenvalues EBANDS = -5301.92981349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16981425 eV
energy without entropy = -843.19159344 energy(sigma->0) = -843.17707398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2739140E-02 (-0.6881694E-03)
number of electron 560.0000166 magnetization
augmentation part 41.5858821 magnetization
Broyden mixing:
rms(total) = 0.32464E-01 rms(broyden)= 0.32461E-01
rms(prec ) = 0.41937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.4895 2.2685 1.0259 1.0259 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77836.81266774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.23280990
PAW double counting = 81906.14194113 -81509.40313430
entropy T*S EENTRO = 0.02156998
eigenvalues EBANDS = -5289.51698784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16707511 eV
energy without entropy = -843.18864509 energy(sigma->0) = -843.17426510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2382489E-02 (-0.6384780E-03)
number of electron 560.0000166 magnetization
augmentation part 41.5857133 magnetization
Broyden mixing:
rms(total) = 0.11892E-01 rms(broyden)= 0.11879E-01
rms(prec ) = 0.21598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
2.8952 2.5032 1.1421 1.1421 0.9182 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77855.42211581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.37999471
PAW double counting = 81580.16181587 -81183.35889073
entropy T*S EENTRO = 0.02172388
eigenvalues EBANDS = -5271.11661430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16469262 eV
energy without entropy = -843.18641649 energy(sigma->0) = -843.17193391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7918509E-03 (-0.3651461E-03)
number of electron 560.0000166 magnetization
augmentation part 41.5908525 magnetization
Broyden mixing:
rms(total) = 0.13036E-01 rms(broyden)= 0.13030E-01
rms(prec ) = 0.17921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
3.0762 2.5406 1.1374 1.1374 1.1491 1.1491 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77869.06810026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.45887470
PAW double counting = 81498.67301711 -81101.82425317
entropy T*S EENTRO = 0.02183081
eigenvalues EBANDS = -5257.59624743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16548447 eV
energy without entropy = -843.18731528 energy(sigma->0) = -843.17276141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2994739E-02 (-0.2571884E-03)
number of electron 560.0000166 magnetization
augmentation part 41.5896173 magnetization
Broyden mixing:
rms(total) = 0.89426E-02 rms(broyden)= 0.89320E-02
rms(prec ) = 0.12244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
3.4193 2.4672 2.4672 1.0983 1.0983 1.0131 1.0131 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77878.32894756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.49475528
PAW double counting = 81535.48486540 -81138.63334939
entropy T*S EENTRO = 0.02214406
eigenvalues EBANDS = -5248.37734076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16847921 eV
energy without entropy = -843.19062327 energy(sigma->0) = -843.17586056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4845271E-02 (-0.1135633E-03)
number of electron 560.0000166 magnetization
augmentation part 41.5887526 magnetization
Broyden mixing:
rms(total) = 0.39297E-02 rms(broyden)= 0.39163E-02
rms(prec ) = 0.55264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
4.8809 2.7882 2.4762 1.0751 1.0751 1.0984 1.0984 0.9009 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77888.95659331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.52771974
PAW double counting = 81641.31306287 -81244.46740692
entropy T*S EENTRO = 0.02254629
eigenvalues EBANDS = -5237.78204691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17332448 eV
energy without entropy = -843.19587077 energy(sigma->0) = -843.18083991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1930519E-02 (-0.4941244E-04)
number of electron 560.0000166 magnetization
augmentation part 41.5868752 magnetization
Broyden mixing:
rms(total) = 0.35573E-02 rms(broyden)= 0.35523E-02
rms(prec ) = 0.42212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
5.3101 2.8050 2.4857 1.1064 1.1064 0.9034 0.9034 1.0257 1.0257 0.9379
0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77893.34539412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53992505
PAW double counting = 81637.36638170 -81240.52425491
entropy T*S EENTRO = 0.02272689
eigenvalues EBANDS = -5233.40403338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17525500 eV
energy without entropy = -843.19798189 energy(sigma->0) = -843.18283063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9134416E-03 (-0.9702993E-05)
number of electron 560.0000166 magnetization
augmentation part 41.5870772 magnetization
Broyden mixing:
rms(total) = 0.23173E-02 rms(broyden)= 0.23152E-02
rms(prec ) = 0.28125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
5.9071 2.8093 2.4536 1.4383 1.4383 1.2041 1.1216 0.9975 0.9266 0.9266
0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77894.35033688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53679916
PAW double counting = 81630.23971317 -81233.39780391
entropy T*S EENTRO = 0.02282015
eigenvalues EBANDS = -5232.39675389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17616844 eV
energy without entropy = -843.19898859 energy(sigma->0) = -843.18377516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9237537E-03 (-0.4752746E-05)
number of electron 560.0000166 magnetization
augmentation part 41.5873012 magnetization
Broyden mixing:
rms(total) = 0.13377E-02 rms(broyden)= 0.13335E-02
rms(prec ) = 0.16437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
7.2643 3.2301 2.5034 2.3125 1.1575 1.1575 1.1024 1.0461 1.0461 0.8893
0.8893 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77895.23128920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53303990
PAW double counting = 81617.24072444 -81220.39908715
entropy T*S EENTRO = 0.02297459
eigenvalues EBANDS = -5231.51284854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17709219 eV
energy without entropy = -843.20006679 energy(sigma->0) = -843.18475039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.4488671E-03 (-0.2581022E-05)
number of electron 560.0000166 magnetization
augmentation part 41.5874716 magnetization
Broyden mixing:
rms(total) = 0.97186E-03 rms(broyden)= 0.96895E-03
rms(prec ) = 0.11049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
7.5371 3.3248 2.5363 2.4635 1.2661 1.2661 1.0142 1.0142 1.0371 1.0371
0.8856 0.8856 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77895.73932730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53021827
PAW double counting = 81614.57412395 -81217.73337425
entropy T*S EENTRO = 0.02307913
eigenvalues EBANDS = -5231.00165462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17754106 eV
energy without entropy = -843.20062019 energy(sigma->0) = -843.18523410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1244615E-03 (-0.2459001E-05)
number of electron 560.0000166 magnetization
augmentation part 41.5874030 magnetization
Broyden mixing:
rms(total) = 0.67856E-03 rms(broyden)= 0.67649E-03
rms(prec ) = 0.75271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
7.7166 3.4806 2.6111 2.4583 1.2373 1.2373 1.0487 1.0487 1.0743 1.0743
1.0202 0.8781 0.8781 0.8476 0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77895.81757295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53183879
PAW double counting = 81612.65274538 -81215.81160061
entropy T*S EENTRO = 0.02313802
eigenvalues EBANDS = -5230.92560792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17766552 eV
energy without entropy = -843.20080354 energy(sigma->0) = -843.18537820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4190947E-04 (-0.4438361E-06)
number of electron 560.0000166 magnetization
augmentation part 41.5874626 magnetization
Broyden mixing:
rms(total) = 0.48606E-03 rms(broyden)= 0.48532E-03
rms(prec ) = 0.54003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
8.0488 4.0610 2.7335 2.4639 1.7452 1.3836 1.3836 1.0934 1.0934 1.0093
1.0093 1.0670 1.0670 0.8830 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77895.83401815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53147344
PAW double counting = 81612.54051945 -81215.69893050
entropy T*S EENTRO = 0.02317190
eigenvalues EBANDS = -5230.90931734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17770743 eV
energy without entropy = -843.20087934 energy(sigma->0) = -843.18543140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4326719E-04 (-0.5877438E-06)
number of electron 560.0000166 magnetization
augmentation part 41.5874148 magnetization
Broyden mixing:
rms(total) = 0.31631E-03 rms(broyden)= 0.31332E-03
rms(prec ) = 0.34005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9524
8.7204 4.7647 2.8495 2.4975 2.0797 1.0879 1.0879 1.2599 1.2599 0.9673
0.9673 1.0177 1.0177 1.0278 0.9219 0.9219 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77895.87071083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53276907
PAW double counting = 81613.29198792 -81216.44971206
entropy T*S EENTRO = 0.02324391
eigenvalues EBANDS = -5230.87472247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17775070 eV
energy without entropy = -843.20099461 energy(sigma->0) = -843.18549867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3966692E-05 (-0.2361129E-06)
number of electron 560.0000166 magnetization
augmentation part 41.5874148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.45222277
-Hartree energ DENC = -77895.89043140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53308285
PAW double counting = 81613.43945839 -81216.59709519
entropy T*S EENTRO = 0.02327063
eigenvalues EBANDS = -5230.85543370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.17775467 eV
energy without entropy = -843.20102529 energy(sigma->0) = -843.18551154
--------------------------------------------------------------------------------------------------------
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 -90.2607 2 -90.2754 3 -90.1891 4 -89.9736 5 -90.0256
6 -90.2192 7 -90.3779 8 -90.1521 9 -90.2209 10 -90.1215
11 -89.9490 12 -90.3626 13 -90.2075 14 -90.2162 15 -90.4032
16 -90.2548 17 -91.0989 18 -89.9863 19 -90.3231 20 -90.1895
21 -90.3570 22 -90.1937 23 -90.1515 24 -90.5069 25 -89.9676
26 -90.5017 27 -90.1851 28 -91.1070 29 -90.7079 30 -90.4852
31 -91.3174 32 -75.4726 33 -76.2461 34 -76.1385 35 -76.0029
36 -76.4854 37 -76.0724 38 -76.1322 39 -75.8476 40 -76.0698
41 -76.2003 42 -76.0782 43 -75.7207 44 -76.1594 45 -76.2748
46 -76.1611 47 -76.6131 48 -75.5002 49 -75.9498 50 -76.0922
51 -76.0158 52 -76.4609 53 -76.1698 54 -76.1467 55 -76.1922
56 -76.0591 57 -76.2498 58 -76.0596 59 -76.2997 60 -76.0917
61 -76.0491 62 -76.3834 63 -75.5006 64 -76.4394 65 -76.1204
66 -76.8308 67 -76.5332 68 -76.3671 69 -76.1032 70 -76.4941
71 -76.0804 72 -76.2899 73 -76.0631 74 -76.4480 75 -76.2313
76 -76.7367 77 -76.2534 78 -76.3387 79 -75.5261 80 -76.0493
81 -76.0795 82 -76.4187 83 -76.5229 84 -76.1804 85 -76.1449
86 -76.8438 87 -76.0589 88 -76.4567 89 -76.0470 90 -76.3868
91 -76.1430 92 -76.0121 93 -76.1559 94 -76.3537 95 -76.2210
96 -76.4019 97 -76.2177 98 -76.2818 99 -75.9488 100 -75.4709
101 -74.7281 102 -38.9601 103 -40.7016 104 -38.9982 105 -40.6664
106 -38.9709 107 -40.7409 108 -39.0019 109 -40.7310 110 -40.3991
111 -40.2703 112 -40.4979 113 -40.1693 114 -39.9756 115 -39.4984
116 -38.9278 117 -38.1601
E-fermi : -1.3406 XC(G=0): -6.1550 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3425 2.00000
2 -21.8237 2.00000
3 -21.7607 2.00000
4 -21.6246 2.00000
5 -21.5859 2.00000
6 -21.5032 2.00000
7 -21.4651 2.00000
8 -21.4417 2.00000
9 -21.4027 2.00000
10 -21.3980 2.00000
11 -21.3542 2.00000
12 -21.3232 2.00000
13 -21.2313 2.00000
14 -21.1343 2.00000
15 -21.0734 2.00000
16 -21.0507 2.00000
17 -21.0301 2.00000
18 -20.9767 2.00000
19 -20.9722 2.00000
20 -20.9340 2.00000
21 -20.8760 2.00000
22 -20.8190 2.00000
23 -20.8019 2.00000
24 -20.7164 2.00000
25 -20.6565 2.00000
26 -20.5673 2.00000
27 -20.5187 2.00000
28 -20.4786 2.00000
29 -20.4574 2.00000
30 -20.4047 2.00000
31 -20.3917 2.00000
32 -20.3537 2.00000
33 -20.3195 2.00000
34 -20.3069 2.00000
35 -20.2142 2.00000
36 -20.1988 2.00000
37 -20.1675 2.00000
38 -20.1502 2.00000
39 -20.1423 2.00000
40 -20.0698 2.00000
41 -20.0607 2.00000
42 -20.0222 2.00000
43 -20.0045 2.00000
44 -19.9497 2.00000
45 -19.9324 2.00000
46 -19.9107 2.00000
47 -19.9027 2.00000
48 -19.8765 2.00000
49 -19.8644 2.00000
50 -19.8575 2.00000
51 -19.8263 2.00000
52 -19.8171 2.00000
53 -19.8033 2.00000
54 -19.7979 2.00000
55 -19.7872 2.00000
56 -19.7772 2.00000
57 -19.7442 2.00000
58 -19.7211 2.00000
59 -19.7127 2.00000
60 -19.6941 2.00000
61 -19.6900 2.00000
62 -19.6784 2.00000
63 -19.6689 2.00000
64 -19.6534 2.00000
65 -19.6054 2.00000
66 -19.5774 2.00000
67 -19.5677 2.00000
68 -19.4640 2.00000
69 -19.2669 2.00000
70 -18.0921 2.00000
71 -11.6678 2.00000
72 -11.2126 2.00000
73 -11.0990 2.00000
74 -10.9062 2.00000
75 -10.8720 2.00000
76 -10.8106 2.00000
77 -10.7765 2.00000
78 -10.7634 2.00000
79 -10.7482 2.00000
80 -10.5790 2.00000
81 -10.4363 2.00000
82 -10.0238 2.00000
83 -9.9954 2.00000
84 -9.9750 2.00000
85 -9.9069 2.00000
86 -9.8815 2.00000
87 -9.8469 2.00000
88 -9.8196 2.00000
89 -9.7648 2.00000
90 -9.6584 2.00000
91 -9.6121 2.00000
92 -9.3338 2.00000
93 -9.0531 2.00000
94 -8.9818 2.00000
95 -8.9570 2.00000
96 -8.8717 2.00000
97 -8.8429 2.00000
98 -8.7696 2.00000
99 -8.7593 2.00000
100 -8.7082 2.00000
101 -8.6496 2.00000
102 -8.5943 2.00000
103 -8.4678 2.00000
104 -8.4351 2.00000
105 -8.3628 2.00000
106 -8.3276 2.00000
107 -8.2137 2.00000
108 -8.1465 2.00000
109 -8.1184 2.00000
110 -8.0637 2.00000
111 -8.0513 2.00000
112 -8.0348 2.00000
113 -8.0193 2.00000
114 -7.9707 2.00000
115 -7.9487 2.00000
116 -7.9125 2.00000
117 -7.9105 2.00000
118 -7.8961 2.00000
119 -7.8816 2.00000
120 -7.8488 2.00000
121 -7.8033 2.00000
122 -7.7753 2.00000
123 -7.7431 2.00000
124 -7.7339 2.00000
125 -7.6789 2.00000
126 -7.6726 2.00000
127 -7.6235 2.00000
128 -7.5956 2.00000
129 -7.5660 2.00000
130 -7.5364 2.00000
131 -7.4843 2.00000
132 -7.4645 2.00000
133 -7.4417 2.00000
134 -7.4255 2.00000
135 -7.3409 2.00000
136 -7.3031 2.00000
137 -7.2803 2.00000
138 -7.0772 2.00000
139 -6.9628 2.00000
140 -6.8519 2.00000
141 -6.7040 2.00000
142 -6.5170 2.00000
143 -6.1286 2.00000
144 -5.9074 2.00000
145 -5.7754 2.00000
146 -5.7490 2.00000
147 -5.6945 2.00000
148 -5.6453 2.00000
149 -5.5986 2.00000
150 -5.5667 2.00000
151 -5.5448 2.00000
152 -5.5168 2.00000
153 -5.4686 2.00000
154 -5.4606 2.00000
155 -5.4155 2.00000
156 -5.4118 2.00000
157 -5.4011 2.00000
158 -5.3844 2.00000
159 -5.3513 2.00000
160 -5.3402 2.00000
161 -5.3041 2.00000
162 -5.2758 2.00000
163 -5.2580 2.00000
164 -5.2312 2.00000
165 -5.2143 2.00000
166 -5.1660 2.00000
167 -5.1281 2.00000
168 -5.0600 2.00000
169 -5.0567 2.00000
170 -5.0400 2.00000
171 -4.9991 2.00000
172 -4.9850 2.00000
173 -4.9514 2.00000
174 -4.9288 2.00000
175 -4.9185 2.00000
176 -4.8966 2.00000
177 -4.8652 2.00000
178 -4.8299 2.00000
179 -4.8239 2.00000
180 -4.8011 2.00000
181 -4.7637 2.00000
182 -4.7611 2.00000
183 -4.7511 2.00000
184 -4.7006 2.00000
185 -4.6684 2.00000
186 -4.6658 2.00000
187 -4.6579 2.00000
188 -4.6345 2.00000
189 -4.6113 2.00000
190 -4.6083 2.00000
191 -4.5416 2.00000
192 -4.5319 2.00000
193 -4.5205 2.00000
194 -4.4990 2.00000
195 -4.4895 2.00000
196 -4.4483 2.00000
197 -4.4148 2.00000
198 -4.3804 2.00000
199 -4.3763 2.00000
200 -4.3469 2.00000
201 -4.3384 2.00000
202 -4.2869 2.00000
203 -4.2752 2.00000
204 -4.2638 2.00000
205 -4.2477 2.00000
206 -4.2282 2.00000
207 -4.1899 2.00000
208 -4.1787 2.00000
209 -4.1701 2.00000
210 -4.1453 2.00000
211 -4.1239 2.00000
212 -4.1031 2.00000
213 -4.0851 2.00000
214 -4.0042 2.00000
215 -3.9841 2.00000
216 -3.9682 2.00000
217 -3.9126 2.00000
218 -3.9029 2.00000
219 -3.8921 2.00000
220 -3.8730 2.00000
221 -3.8594 2.00000
222 -3.8250 2.00000
223 -3.7867 2.00000
224 -3.7577 2.00000
225 -3.7475 2.00000
226 -3.7410 2.00000
227 -3.7268 2.00000
228 -3.7077 2.00000
229 -3.6908 2.00000
230 -3.6783 2.00000
231 -3.6472 2.00000
232 -3.6204 2.00000
233 -3.5992 2.00000
234 -3.5733 2.00000
235 -3.5391 2.00000
236 -3.5272 2.00000
237 -3.5151 2.00000
238 -3.4847 2.00000
239 -3.4750 2.00000
240 -3.4565 2.00000
241 -3.4159 2.00000
242 -3.3931 2.00000
243 -3.3483 2.00000
244 -3.3465 2.00000
245 -3.3179 2.00000
246 -3.3052 2.00000
247 -3.2809 2.00000
248 -3.2347 2.00000
249 -3.2269 2.00000
250 -3.2170 2.00000
251 -3.2065 2.00000
252 -3.1635 2.00000
253 -3.1503 2.00000
254 -3.1262 2.00000
255 -3.0960 2.00000
256 -3.0786 2.00000
257 -3.0641 2.00000
258 -3.0389 2.00000
259 -3.0262 2.00000
260 -3.0053 2.00000
261 -2.9985 2.00000
262 -2.9693 2.00000
263 -2.9548 2.00000
264 -2.9072 2.00000
265 -2.9009 2.00000
266 -2.8417 2.00000
267 -2.8182 2.00000
268 -2.8037 2.00000
269 -2.7735 2.00000
270 -2.7215 2.00000
271 -2.6751 2.00000
272 -2.6643 2.00000
273 -2.6325 2.00000
274 -2.5865 2.00000
275 -2.5191 2.00000
276 -2.5018 2.00000
277 -2.4480 2.00000
278 -2.4451 2.00000
279 -1.6485 2.05171
280 -1.4893 1.94838
281 2.1968 -0.00000
282 2.9720 -0.00000
283 3.1363 -0.00000
284 3.6800 -0.00000
285 3.8312 -0.00000
286 4.4115 0.00000
287 4.4265 0.00000
288 4.4400 0.00000
289 4.5930 0.00000
290 4.6433 0.00000
291 4.7489 0.00000
292 4.8527 0.00000
293 5.0288 0.00000
294 5.1338 0.00000
295 5.2125 0.00000
296 5.2422 0.00000
297 5.3096 0.00000
298 5.3562 0.00000
299 5.4380 0.00000
300 5.4498 0.00000
301 5.4845 0.00000
302 5.5387 0.00000
303 5.6637 0.00000
304 5.7307 0.00000
305 5.8040 0.00000
306 5.8610 0.00000
307 5.9066 0.00000
308 5.9766 0.00000
309 6.0483 0.00000
310 6.0603 0.00000
311 6.1522 0.00000
312 6.1636 0.00000
313 6.2211 0.00000
314 6.2340 0.00000
315 6.2930 0.00000
316 6.3149 0.00000
317 6.3613 0.00000
318 6.3692 0.00000
319 6.4089 0.00000
320 6.4335 0.00000
321 6.4747 0.00000
322 6.5384 0.00000
323 6.5655 0.00000
324 6.6000 0.00000
325 6.6213 0.00000
326 6.6435 0.00000
327 6.7031 0.00000
328 6.7323 0.00000
329 6.7385 0.00000
330 6.7950 0.00000
331 6.8157 0.00000
332 6.8329 0.00000
333 6.8468 0.00000
334 6.8728 0.00000
335 6.9043 0.00000
336 6.9334 0.00000
337 6.9529 0.00000
338 6.9888 0.00000
339 7.0675 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3246 2.00000
2 -21.8473 2.00000
3 -21.7450 2.00000
4 -21.6529 2.00000
5 -21.5459 2.00000
6 -21.5245 2.00000
7 -21.5025 2.00000
8 -21.4195 2.00000
9 -21.3532 2.00000
10 -21.3291 2.00000
11 -21.3099 2.00000
12 -21.2924 2.00000
13 -21.2802 2.00000
14 -21.2721 2.00000
15 -21.2235 2.00000
16 -21.1447 2.00000
17 -21.0860 2.00000
18 -21.0123 2.00000
19 -20.8850 2.00000
20 -20.8415 2.00000
21 -20.8023 2.00000
22 -20.7782 2.00000
23 -20.7455 2.00000
24 -20.6411 2.00000
25 -20.6349 2.00000
26 -20.5887 2.00000
27 -20.5684 2.00000
28 -20.5171 2.00000
29 -20.4836 2.00000
30 -20.4007 2.00000
31 -20.3727 2.00000
32 -20.3508 2.00000
33 -20.2598 2.00000
34 -20.2530 2.00000
35 -20.2403 2.00000
36 -20.2178 2.00000
37 -20.1656 2.00000
38 -20.1392 2.00000
39 -20.0995 2.00000
40 -20.0674 2.00000
41 -20.0266 2.00000
42 -20.0022 2.00000
43 -19.9892 2.00000
44 -19.9699 2.00000
45 -19.9401 2.00000
46 -19.9345 2.00000
47 -19.9080 2.00000
48 -19.8942 2.00000
49 -19.8770 2.00000
50 -19.8579 2.00000
51 -19.8458 2.00000
52 -19.8231 2.00000
53 -19.8040 2.00000
54 -19.7957 2.00000
55 -19.7758 2.00000
56 -19.7698 2.00000
57 -19.7598 2.00000
58 -19.7451 2.00000
59 -19.7345 2.00000
60 -19.7183 2.00000
61 -19.6930 2.00000
62 -19.6887 2.00000
63 -19.6725 2.00000
64 -19.6558 2.00000
65 -19.5956 2.00000
66 -19.5824 2.00000
67 -19.5760 2.00000
68 -19.4650 2.00000
69 -19.2669 2.00000
70 -18.0922 2.00000
71 -11.4445 2.00000
72 -11.3369 2.00000
73 -11.1189 2.00000
74 -10.9805 2.00000
75 -10.9395 2.00000
76 -10.7570 2.00000
77 -10.6603 2.00000
78 -10.5930 2.00000
79 -10.5590 2.00000
80 -10.5284 2.00000
81 -10.4946 2.00000
82 -10.4369 2.00000
83 -10.4178 2.00000
84 -10.2808 2.00000
85 -9.9260 2.00000
86 -9.8847 2.00000
87 -9.8344 2.00000
88 -9.6752 2.00000
89 -9.4098 2.00000
90 -9.2401 2.00000
91 -9.2123 2.00000
92 -9.1890 2.00000
93 -9.1746 2.00000
94 -9.1390 2.00000
95 -9.0832 2.00000
96 -9.0633 2.00000
97 -9.0009 2.00000
98 -8.8819 2.00000
99 -8.7787 2.00000
100 -8.7457 2.00000
101 -8.6485 2.00000
102 -8.5614 2.00000
103 -8.4841 2.00000
104 -8.4454 2.00000
105 -8.3607 2.00000
106 -8.2700 2.00000
107 -8.2386 2.00000
108 -8.1749 2.00000
109 -8.1346 2.00000
110 -8.0601 2.00000
111 -8.0566 2.00000
112 -8.0433 2.00000
113 -7.9880 2.00000
114 -7.9425 2.00000
115 -7.9151 2.00000
116 -7.9100 2.00000
117 -7.8820 2.00000
118 -7.8697 2.00000
119 -7.8638 2.00000
120 -7.8147 2.00000
121 -7.7810 2.00000
122 -7.7351 2.00000
123 -7.7211 2.00000
124 -7.7153 2.00000
125 -7.6932 2.00000
126 -7.6620 2.00000
127 -7.6441 2.00000
128 -7.6244 2.00000
129 -7.6121 2.00000
130 -7.5405 2.00000
131 -7.4953 2.00000
132 -7.4646 2.00000
133 -7.4468 2.00000
134 -7.4170 2.00000
135 -7.4009 2.00000
136 -7.3378 2.00000
137 -7.2912 2.00000
138 -7.0680 2.00000
139 -6.9552 2.00000
140 -6.8492 2.00000
141 -6.6933 2.00000
142 -6.5577 2.00000
143 -6.0366 2.00000
144 -5.9356 2.00000
145 -5.7510 2.00000
146 -5.7369 2.00000
147 -5.7193 2.00000
148 -5.7090 2.00000
149 -5.5969 2.00000
150 -5.5801 2.00000
151 -5.5501 2.00000
152 -5.5218 2.00000
153 -5.4904 2.00000
154 -5.4619 2.00000
155 -5.4269 2.00000
156 -5.3833 2.00000
157 -5.3341 2.00000
158 -5.3182 2.00000
159 -5.3107 2.00000
160 -5.2985 2.00000
161 -5.2856 2.00000
162 -5.2507 2.00000
163 -5.2210 2.00000
164 -5.1910 2.00000
165 -5.1800 2.00000
166 -5.1561 2.00000
167 -5.1222 2.00000
168 -5.1177 2.00000
169 -5.0892 2.00000
170 -5.0591 2.00000
171 -5.0509 2.00000
172 -5.0165 2.00000
173 -4.9982 2.00000
174 -4.9774 2.00000
175 -4.9668 2.00000
176 -4.9066 2.00000
177 -4.8836 2.00000
178 -4.8808 2.00000
179 -4.8473 2.00000
180 -4.8021 2.00000
181 -4.7900 2.00000
182 -4.7713 2.00000
183 -4.7265 2.00000
184 -4.7029 2.00000
185 -4.6904 2.00000
186 -4.6537 2.00000
187 -4.6384 2.00000
188 -4.6038 2.00000
189 -4.5874 2.00000
190 -4.5623 2.00000
191 -4.5369 2.00000
192 -4.5214 2.00000
193 -4.4995 2.00000
194 -4.4706 2.00000
195 -4.4551 2.00000
196 -4.4277 2.00000
197 -4.4079 2.00000
198 -4.3852 2.00000
199 -4.3650 2.00000
200 -4.3570 2.00000
201 -4.3083 2.00000
202 -4.3041 2.00000
203 -4.2757 2.00000
204 -4.2390 2.00000
205 -4.2170 2.00000
206 -4.1970 2.00000
207 -4.1810 2.00000
208 -4.1411 2.00000
209 -4.1230 2.00000
210 -4.1187 2.00000
211 -4.0985 2.00000
212 -4.0735 2.00000
213 -4.0599 2.00000
214 -4.0459 2.00000
215 -4.0334 2.00000
216 -4.0111 2.00000
217 -3.9507 2.00000
218 -3.9027 2.00000
219 -3.8829 2.00000
220 -3.8600 2.00000
221 -3.8540 2.00000
222 -3.8396 2.00000
223 -3.8237 2.00000
224 -3.8167 2.00000
225 -3.7905 2.00000
226 -3.7715 2.00000
227 -3.7357 2.00000
228 -3.7236 2.00000
229 -3.7078 2.00000
230 -3.6763 2.00000
231 -3.6717 2.00000
232 -3.6344 2.00000
233 -3.6155 2.00000
234 -3.5923 2.00000
235 -3.5849 2.00000
236 -3.5511 2.00000
237 -3.5418 2.00000
238 -3.5225 2.00000
239 -3.4930 2.00000
240 -3.4460 2.00000
241 -3.3736 2.00000
242 -3.3324 2.00000
243 -3.3272 2.00000
244 -3.3114 2.00000
245 -3.3032 2.00000
246 -3.2931 2.00000
247 -3.2817 2.00000
248 -3.2605 2.00000
249 -3.2458 2.00000
250 -3.2071 2.00000
251 -3.1724 2.00000
252 -3.1275 2.00000
253 -3.1227 2.00000
254 -3.1085 2.00000
255 -3.1063 2.00000
256 -3.0715 2.00000
257 -3.0640 2.00000
258 -3.0417 2.00000
259 -3.0126 2.00000
260 -2.9919 2.00000
261 -2.9771 2.00000
262 -2.9627 2.00000
263 -2.9523 2.00000
264 -2.9285 2.00000
265 -2.8761 2.00000
266 -2.8603 2.00000
267 -2.8487 2.00000
268 -2.7807 2.00000
269 -2.7585 2.00000
270 -2.7360 2.00000
271 -2.7107 2.00000
272 -2.6546 2.00000
273 -2.6293 2.00000
274 -2.6005 2.00000
275 -2.5394 2.00000
276 -2.5119 2.00000
277 -2.4892 2.00000
278 -2.4483 2.00000
279 -1.6444 2.05360
280 -1.4890 1.94737
281 2.3526 -0.00000
282 3.0514 -0.00000
283 3.5521 -0.00000
284 3.6324 -0.00000
285 3.7193 -0.00000
286 4.0063 0.00000
287 4.1349 0.00000
288 4.4217 0.00000
289 4.6308 0.00000
290 4.7004 0.00000
291 4.7624 0.00000
292 4.7899 0.00000
293 4.8374 0.00000
294 4.9813 0.00000
295 5.0996 0.00000
296 5.1870 0.00000
297 5.2683 0.00000
298 5.4049 0.00000
299 5.4654 0.00000
300 5.5611 0.00000
301 5.6341 0.00000
302 5.6699 0.00000
303 5.6992 0.00000
304 5.7347 0.00000
305 5.8002 0.00000
306 5.9108 0.00000
307 5.9173 0.00000
308 5.9906 0.00000
309 6.0474 0.00000
310 6.1233 0.00000
311 6.1461 0.00000
312 6.1511 0.00000
313 6.2320 0.00000
314 6.2440 0.00000
315 6.2955 0.00000
316 6.3438 0.00000
317 6.3893 0.00000
318 6.4097 0.00000
319 6.4357 0.00000
320 6.4935 0.00000
321 6.5463 0.00000
322 6.5543 0.00000
323 6.5890 0.00000
324 6.6151 0.00000
325 6.6682 0.00000
326 6.6995 0.00000
327 6.7208 0.00000
328 6.7500 0.00000
329 6.7739 0.00000
330 6.8039 0.00000
331 6.8244 0.00000
332 6.8563 0.00000
333 6.8603 0.00000
334 6.9009 0.00000
335 6.9210 0.00000
336 6.9432 0.00000
337 6.9689 0.00000
338 6.9811 0.00000
339 7.0531 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3319 2.00000
2 -21.7957 2.00000
3 -21.7343 2.00000
4 -21.6696 2.00000
5 -21.5721 2.00000
6 -21.5304 2.00000
7 -21.5227 2.00000
8 -21.4208 2.00000
9 -21.3572 2.00000
10 -21.3330 2.00000
11 -21.3052 2.00000
12 -21.2733 2.00000
13 -21.2579 2.00000
14 -21.2439 2.00000
15 -21.2384 2.00000
16 -21.1994 2.00000
17 -21.1455 2.00000
18 -20.9316 2.00000
19 -20.9258 2.00000
20 -20.8527 2.00000
21 -20.7766 2.00000
22 -20.7561 2.00000
23 -20.7077 2.00000
24 -20.6434 2.00000
25 -20.6331 2.00000
26 -20.5915 2.00000
27 -20.5566 2.00000
28 -20.5268 2.00000
29 -20.5093 2.00000
30 -20.4209 2.00000
31 -20.3879 2.00000
32 -20.3257 2.00000
33 -20.3094 2.00000
34 -20.2534 2.00000
35 -20.2340 2.00000
36 -20.2062 2.00000
37 -20.1683 2.00000
38 -20.1419 2.00000
39 -20.0900 2.00000
40 -20.0673 2.00000
41 -20.0377 2.00000
42 -20.0094 2.00000
43 -19.9817 2.00000
44 -19.9521 2.00000
45 -19.9227 2.00000
46 -19.9124 2.00000
47 -19.8809 2.00000
48 -19.8718 2.00000
49 -19.8647 2.00000
50 -19.8577 2.00000
51 -19.8430 2.00000
52 -19.8250 2.00000
53 -19.8122 2.00000
54 -19.8018 2.00000
55 -19.7808 2.00000
56 -19.7786 2.00000
57 -19.7680 2.00000
58 -19.7430 2.00000
59 -19.7301 2.00000
60 -19.7098 2.00000
61 -19.6949 2.00000
62 -19.6787 2.00000
63 -19.6701 2.00000
64 -19.6516 2.00000
65 -19.6466 2.00000
66 -19.6192 2.00000
67 -19.5715 2.00000
68 -19.4568 2.00000
69 -19.2670 2.00000
70 -18.0919 2.00000
71 -11.4691 2.00000
72 -11.3912 2.00000
73 -11.1415 2.00000
74 -11.0113 2.00000
75 -10.7897 2.00000
76 -10.7296 2.00000
77 -10.6134 2.00000
78 -10.6005 2.00000
79 -10.5513 2.00000
80 -10.5009 2.00000
81 -10.4771 2.00000
82 -10.4623 2.00000
83 -10.4147 2.00000
84 -10.3411 2.00000
85 -9.9661 2.00000
86 -9.9398 2.00000
87 -9.7689 2.00000
88 -9.7182 2.00000
89 -9.3476 2.00000
90 -9.2545 2.00000
91 -9.2146 2.00000
92 -9.1942 2.00000
93 -9.1687 2.00000
94 -9.1166 2.00000
95 -9.1068 2.00000
96 -9.0867 2.00000
97 -9.0170 2.00000
98 -8.8285 2.00000
99 -8.7432 2.00000
100 -8.5850 2.00000
101 -8.5329 2.00000
102 -8.4792 2.00000
103 -8.4535 2.00000
104 -8.4272 2.00000
105 -8.4142 2.00000
106 -8.3634 2.00000
107 -8.3341 2.00000
108 -8.3096 2.00000
109 -8.2563 2.00000
110 -8.1633 2.00000
111 -8.0876 2.00000
112 -8.0681 2.00000
113 -8.0096 2.00000
114 -7.9852 2.00000
115 -7.9362 2.00000
116 -7.8990 2.00000
117 -7.8615 2.00000
118 -7.8462 2.00000
119 -7.8111 2.00000
120 -7.7946 2.00000
121 -7.7769 2.00000
122 -7.7579 2.00000
123 -7.7321 2.00000
124 -7.6822 2.00000
125 -7.6799 2.00000
126 -7.6766 2.00000
127 -7.6434 2.00000
128 -7.6031 2.00000
129 -7.5744 2.00000
130 -7.5613 2.00000
131 -7.5204 2.00000
132 -7.4955 2.00000
133 -7.4640 2.00000
134 -7.3868 2.00000
135 -7.3604 2.00000
136 -7.3345 2.00000
137 -7.3168 2.00000
138 -7.0580 2.00000
139 -6.9796 2.00000
140 -6.8432 2.00000
141 -6.7327 2.00000
142 -6.5121 2.00000
143 -6.0736 2.00000
144 -5.9274 2.00000
145 -5.8044 2.00000
146 -5.6639 2.00000
147 -5.6062 2.00000
148 -5.5870 2.00000
149 -5.5640 2.00000
150 -5.5558 2.00000
151 -5.5352 2.00000
152 -5.5065 2.00000
153 -5.4913 2.00000
154 -5.4548 2.00000
155 -5.4437 2.00000
156 -5.4212 2.00000
157 -5.3964 2.00000
158 -5.3880 2.00000
159 -5.3291 2.00000
160 -5.3123 2.00000
161 -5.2989 2.00000
162 -5.2508 2.00000
163 -5.2101 2.00000
164 -5.1799 2.00000
165 -5.1453 2.00000
166 -5.1374 2.00000
167 -5.1240 2.00000
168 -5.0884 2.00000
169 -5.0491 2.00000
170 -5.0427 2.00000
171 -5.0247 2.00000
172 -5.0194 2.00000
173 -4.9977 2.00000
174 -4.9310 2.00000
175 -4.9277 2.00000
176 -4.9056 2.00000
177 -4.8785 2.00000
178 -4.8586 2.00000
179 -4.8261 2.00000
180 -4.8037 2.00000
181 -4.7793 2.00000
182 -4.7710 2.00000
183 -4.7675 2.00000
184 -4.7167 2.00000
185 -4.7146 2.00000
186 -4.7001 2.00000
187 -4.6647 2.00000
188 -4.6521 2.00000
189 -4.6240 2.00000
190 -4.5881 2.00000
191 -4.5664 2.00000
192 -4.5468 2.00000
193 -4.5402 2.00000
194 -4.5147 2.00000
195 -4.4661 2.00000
196 -4.4423 2.00000
197 -4.4218 2.00000
198 -4.4079 2.00000
199 -4.3227 2.00000
200 -4.3001 2.00000
201 -4.2847 2.00000
202 -4.2619 2.00000
203 -4.2434 2.00000
204 -4.2195 2.00000
205 -4.1976 2.00000
206 -4.1776 2.00000
207 -4.1596 2.00000
208 -4.1402 2.00000
209 -4.1197 2.00000
210 -4.1143 2.00000
211 -4.1049 2.00000
212 -4.0758 2.00000
213 -4.0511 2.00000
214 -4.0328 2.00000
215 -4.0099 2.00000
216 -3.9999 2.00000
217 -3.9771 2.00000
218 -3.9517 2.00000
219 -3.9428 2.00000
220 -3.9076 2.00000
221 -3.8998 2.00000
222 -3.8866 2.00000
223 -3.8362 2.00000
224 -3.8111 2.00000
225 -3.7735 2.00000
226 -3.7628 2.00000
227 -3.7312 2.00000
228 -3.6976 2.00000
229 -3.6894 2.00000
230 -3.6686 2.00000
231 -3.6526 2.00000
232 -3.6291 2.00000
233 -3.6088 2.00000
234 -3.5860 2.00000
235 -3.5648 2.00000
236 -3.5510 2.00000
237 -3.4834 2.00000
238 -3.4586 2.00000
239 -3.4344 2.00000
240 -3.4143 2.00000
241 -3.3943 2.00000
242 -3.3775 2.00000
243 -3.3419 2.00000
244 -3.3194 2.00000
245 -3.2943 2.00000
246 -3.2730 2.00000
247 -3.2683 2.00000
248 -3.2477 2.00000
249 -3.2348 2.00000
250 -3.2297 2.00000
251 -3.2031 2.00000
252 -3.1670 2.00000
253 -3.1547 2.00000
254 -3.1308 2.00000
255 -3.1146 2.00000
256 -3.0863 2.00000
257 -3.0797 2.00000
258 -3.0663 2.00000
259 -3.0374 2.00000
260 -3.0120 2.00000
261 -2.9772 2.00000
262 -2.9538 2.00000
263 -2.9297 2.00000
264 -2.9220 2.00000
265 -2.8932 2.00000
266 -2.8573 2.00000
267 -2.8384 2.00000
268 -2.8122 2.00000
269 -2.7682 2.00000
270 -2.7131 2.00000
271 -2.6704 2.00000
272 -2.6661 2.00000
273 -2.6389 2.00000
274 -2.6332 2.00000
275 -2.4989 2.00000
276 -2.4973 2.00000
277 -2.4877 2.00000
278 -2.4661 2.00000
279 -1.6494 2.05133
280 -1.4891 1.94761
281 2.3397 -0.00000
282 3.1509 -0.00000
283 3.5453 -0.00000
284 3.6089 -0.00000
285 3.6599 -0.00000
286 3.9511 -0.00000
287 4.1284 0.00000
288 4.2422 0.00000
289 4.6076 0.00000
290 4.7136 0.00000
291 4.7595 0.00000
292 4.7756 0.00000
293 4.8838 0.00000
294 5.0590 0.00000
295 5.1666 0.00000
296 5.3163 0.00000
297 5.3963 0.00000
298 5.4645 0.00000
299 5.4961 0.00000
300 5.5690 0.00000
301 5.5883 0.00000
302 5.6696 0.00000
303 5.6970 0.00000
304 5.7164 0.00000
305 5.8059 0.00000
306 5.8542 0.00000
307 5.9043 0.00000
308 5.9243 0.00000
309 5.9770 0.00000
310 6.0318 0.00000
311 6.1087 0.00000
312 6.1525 0.00000
313 6.2156 0.00000
314 6.2561 0.00000
315 6.3296 0.00000
316 6.3589 0.00000
317 6.4085 0.00000
318 6.4415 0.00000
319 6.4508 0.00000
320 6.4781 0.00000
321 6.5176 0.00000
322 6.5416 0.00000
323 6.5730 0.00000
324 6.5763 0.00000
325 6.6196 0.00000
326 6.6511 0.00000
327 6.6737 0.00000
328 6.7303 0.00000
329 6.7515 0.00000
330 6.7979 0.00000
331 6.8276 0.00000
332 6.8471 0.00000
333 6.8702 0.00000
334 6.8952 0.00000
335 6.9593 0.00000
336 6.9672 0.00000
337 7.0137 0.00000
338 7.0257 0.00000
339 7.0703 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3153 2.00000
2 -21.8173 2.00000
3 -21.6665 2.00000
4 -21.6594 2.00000
5 -21.5996 2.00000
6 -21.5292 2.00000
7 -21.5088 2.00000
8 -21.4610 2.00000
9 -21.4534 2.00000
10 -21.3970 2.00000
11 -21.3634 2.00000
12 -21.2998 2.00000
13 -21.2723 2.00000
14 -21.1991 2.00000
15 -21.1607 2.00000
16 -21.1113 2.00000
17 -21.0465 2.00000
18 -20.9907 2.00000
19 -20.9468 2.00000
20 -20.8816 2.00000
21 -20.8542 2.00000
22 -20.7797 2.00000
23 -20.7337 2.00000
24 -20.6697 2.00000
25 -20.6091 2.00000
26 -20.5811 2.00000
27 -20.5047 2.00000
28 -20.4727 2.00000
29 -20.4249 2.00000
30 -20.4018 2.00000
31 -20.3555 2.00000
32 -20.3286 2.00000
33 -20.3232 2.00000
34 -20.2353 2.00000
35 -20.2228 2.00000
36 -20.1525 2.00000
37 -20.1235 2.00000
38 -20.1039 2.00000
39 -20.0954 2.00000
40 -20.0827 2.00000
41 -20.0464 2.00000
42 -20.0411 2.00000
43 -19.9950 2.00000
44 -19.9715 2.00000
45 -19.9401 2.00000
46 -19.9354 2.00000
47 -19.8986 2.00000
48 -19.8798 2.00000
49 -19.8647 2.00000
50 -19.8596 2.00000
51 -19.8452 2.00000
52 -19.8285 2.00000
53 -19.8181 2.00000
54 -19.7945 2.00000
55 -19.7815 2.00000
56 -19.7772 2.00000
57 -19.7623 2.00000
58 -19.7434 2.00000
59 -19.7390 2.00000
60 -19.7370 2.00000
61 -19.7213 2.00000
62 -19.7106 2.00000
63 -19.6618 2.00000
64 -19.6458 2.00000
65 -19.6378 2.00000
66 -19.6166 2.00000
67 -19.5885 2.00000
68 -19.4561 2.00000
69 -19.2670 2.00000
70 -18.0922 2.00000
71 -11.2895 2.00000
72 -11.1597 2.00000
73 -11.1020 2.00000
74 -11.0418 2.00000
75 -11.0175 2.00000
76 -10.8342 2.00000
77 -10.7740 2.00000
78 -10.7238 2.00000
79 -10.6975 2.00000
80 -10.6136 2.00000
81 -10.4338 2.00000
82 -10.3260 2.00000
83 -10.2743 2.00000
84 -10.2350 2.00000
85 -9.9260 2.00000
86 -9.8686 2.00000
87 -9.7813 2.00000
88 -9.6838 2.00000
89 -9.4594 2.00000
90 -9.4000 2.00000
91 -9.3357 2.00000
92 -9.2148 2.00000
93 -9.1132 2.00000
94 -9.0656 2.00000
95 -9.0316 2.00000
96 -8.9209 2.00000
97 -8.8554 2.00000
98 -8.7529 2.00000
99 -8.7290 2.00000
100 -8.7088 2.00000
101 -8.6744 2.00000
102 -8.5039 2.00000
103 -8.4780 2.00000
104 -8.4541 2.00000
105 -8.4222 2.00000
106 -8.3761 2.00000
107 -8.3535 2.00000
108 -8.3430 2.00000
109 -8.3007 2.00000
110 -8.1548 2.00000
111 -8.1316 2.00000
112 -7.9816 2.00000
113 -7.9738 2.00000
114 -7.9082 2.00000
115 -7.9022 2.00000
116 -7.8752 2.00000
117 -7.8664 2.00000
118 -7.8325 2.00000
119 -7.8271 2.00000
120 -7.7857 2.00000
121 -7.7637 2.00000
122 -7.7631 2.00000
123 -7.7551 2.00000
124 -7.7009 2.00000
125 -7.6701 2.00000
126 -7.6663 2.00000
127 -7.6478 2.00000
128 -7.6228 2.00000
129 -7.5959 2.00000
130 -7.5796 2.00000
131 -7.5123 2.00000
132 -7.5029 2.00000
133 -7.4487 2.00000
134 -7.4098 2.00000
135 -7.3908 2.00000
136 -7.3795 2.00000
137 -7.2996 2.00000
138 -7.0191 2.00000
139 -6.9892 2.00000
140 -6.8456 2.00000
141 -6.7249 2.00000
142 -6.5582 2.00000
143 -5.9894 2.00000
144 -5.9148 2.00000
145 -5.7499 2.00000
146 -5.6796 2.00000
147 -5.6450 2.00000
148 -5.6317 2.00000
149 -5.6026 2.00000
150 -5.5657 2.00000
151 -5.5471 2.00000
152 -5.4995 2.00000
153 -5.4794 2.00000
154 -5.4503 2.00000
155 -5.4200 2.00000
156 -5.3839 2.00000
157 -5.3600 2.00000
158 -5.3397 2.00000
159 -5.3220 2.00000
160 -5.2904 2.00000
161 -5.2679 2.00000
162 -5.2484 2.00000
163 -5.2289 2.00000
164 -5.1941 2.00000
165 -5.1721 2.00000
166 -5.1691 2.00000
167 -5.1464 2.00000
168 -5.1141 2.00000
169 -5.0856 2.00000
170 -5.0788 2.00000
171 -5.0233 2.00000
172 -5.0093 2.00000
173 -4.9746 2.00000
174 -4.9402 2.00000
175 -4.9250 2.00000
176 -4.8820 2.00000
177 -4.8775 2.00000
178 -4.8531 2.00000
179 -4.8394 2.00000
180 -4.8186 2.00000
181 -4.7944 2.00000
182 -4.7715 2.00000
183 -4.7567 2.00000
184 -4.7356 2.00000
185 -4.7228 2.00000
186 -4.7130 2.00000
187 -4.6756 2.00000
188 -4.6337 2.00000
189 -4.6238 2.00000
190 -4.6039 2.00000
191 -4.5696 2.00000
192 -4.5470 2.00000
193 -4.5153 2.00000
194 -4.4633 2.00000
195 -4.4375 2.00000
196 -4.4159 2.00000
197 -4.3848 2.00000
198 -4.3606 2.00000
199 -4.3164 2.00000
200 -4.2985 2.00000
201 -4.2894 2.00000
202 -4.2358 2.00000
203 -4.2272 2.00000
204 -4.2141 2.00000
205 -4.1951 2.00000
206 -4.1805 2.00000
207 -4.1672 2.00000
208 -4.1396 2.00000
209 -4.1275 2.00000
210 -4.1167 2.00000
211 -4.1036 2.00000
212 -4.0928 2.00000
213 -4.0424 2.00000
214 -4.0355 2.00000
215 -3.9929 2.00000
216 -3.9815 2.00000
217 -3.9699 2.00000
218 -3.9306 2.00000
219 -3.9178 2.00000
220 -3.8938 2.00000
221 -3.8783 2.00000
222 -3.8593 2.00000
223 -3.8310 2.00000
224 -3.8171 2.00000
225 -3.8099 2.00000
226 -3.7960 2.00000
227 -3.7566 2.00000
228 -3.7543 2.00000
229 -3.7272 2.00000
230 -3.7132 2.00000
231 -3.6871 2.00000
232 -3.6723 2.00000
233 -3.6366 2.00000
234 -3.6146 2.00000
235 -3.5710 2.00000
236 -3.5401 2.00000
237 -3.5237 2.00000
238 -3.5006 2.00000
239 -3.4575 2.00000
240 -3.4432 2.00000
241 -3.4034 2.00000
242 -3.3701 2.00000
243 -3.3580 2.00000
244 -3.3232 2.00000
245 -3.2837 2.00000
246 -3.2748 2.00000
247 -3.2428 2.00000
248 -3.2229 2.00000
249 -3.2119 2.00000
250 -3.1668 2.00000
251 -3.1516 2.00000
252 -3.1393 2.00000
253 -3.1263 2.00000
254 -3.1112 2.00000
255 -3.0791 2.00000
256 -3.0769 2.00000
257 -3.0615 2.00000
258 -3.0562 2.00000
259 -3.0304 2.00000
260 -3.0211 2.00000
261 -2.9771 2.00000
262 -2.9451 2.00000
263 -2.9313 2.00000
264 -2.9196 2.00000
265 -2.8818 2.00000
266 -2.8620 2.00000
267 -2.8479 2.00000
268 -2.8400 2.00000
269 -2.7738 2.00000
270 -2.7487 2.00000
271 -2.7069 2.00000
272 -2.6860 2.00000
273 -2.5971 2.00000
274 -2.5814 2.00000
275 -2.5580 2.00000
276 -2.5238 2.00000
277 -2.5055 2.00000
278 -2.4853 2.00000
279 -1.6449 2.05335
280 -1.4888 1.94665
281 2.4141 -0.00000
282 3.3608 -0.00000
283 3.6930 -0.00000
284 3.7820 -0.00000
285 4.0044 0.00000
286 4.0273 0.00000
287 4.0483 0.00000
288 4.0837 0.00000
289 4.2722 0.00000
290 4.4806 0.00000
291 4.5342 0.00000
292 4.6427 0.00000
293 4.7217 0.00000
294 4.9231 0.00000
295 4.9992 0.00000
296 5.1555 0.00000
297 5.1992 0.00000
298 5.2942 0.00000
299 5.4007 0.00000
300 5.5381 0.00000
301 5.5728 0.00000
302 5.6058 0.00000
303 5.6808 0.00000
304 5.8037 0.00000
305 5.8596 0.00000
306 5.9251 0.00000
307 6.0249 0.00000
308 6.0667 0.00000
309 6.1110 0.00000
310 6.2029 0.00000
311 6.2117 0.00000
312 6.3159 0.00000
313 6.3247 0.00000
314 6.3592 0.00000
315 6.4008 0.00000
316 6.4191 0.00000
317 6.4641 0.00000
318 6.4907 0.00000
319 6.5169 0.00000
320 6.5291 0.00000
321 6.5751 0.00000
322 6.5925 0.00000
323 6.6302 0.00000
324 6.6658 0.00000
325 6.7002 0.00000
326 6.7444 0.00000
327 6.7548 0.00000
328 6.7990 0.00000
329 6.8051 0.00000
330 6.8291 0.00000
331 6.8735 0.00000
332 6.8859 0.00000
333 6.8950 0.00000
334 6.9222 0.00000
335 6.9554 0.00000
336 6.9818 0.00000
337 6.9991 0.00000
338 7.0182 0.00000
339 7.0441 0.00000
--------------------------------------------------------------------------------------------------------
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
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
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
-7.078 3.881 -0.118 -0.008 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.016 0.046
0.013 -0.008 0.059 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.016 0.046 0.667 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57501.09712 57542.27533-69113.10885 -38.32536 324.92344 -113.93837
Hartree 67515.93782 67253.42990-56873.46720 16.27889 373.97789 -75.44136
E(xc) -2608.30985 -2606.75174 -2607.96839 0.62048 -0.19339 -0.14299
Local ************************118082.12858 36.50283 -719.98117 160.92803
n-local -799.72044 -792.96427 -779.86975 -10.68423 -4.34113 -0.39199
augment 335.50151 331.02247 329.48334 0.59434 1.74344 1.81082
Kinetic 10526.73216 10457.59713 10429.50369 8.13964 25.75444 24.28608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.8009460 -32.1312053 -49.7013914 13.1265937 1.8835232 -2.8897677
in kB -20.0233988 -23.1422319 -35.7970115 9.4543193 1.3565919 -2.0813311
external PRESSURE = -26.3208807 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 -.444E+00 -.721E+00 -.662E-01 0.889E-06 -.166E-04 -.213E-03
0.227E+01 0.771E+01 0.231E+03 -.242E+01 -.750E+01 -.231E+03 0.851E-01 -.264E+00 -.342E+00 -.364E-04 -.111E-03 0.149E-03
0.420E+02 0.547E+02 -.456E+03 -.420E+02 -.558E+02 0.456E+03 -.210E+00 0.971E+00 -.452E+00 -.134E-05 -.359E-03 -.540E-04
0.230E+01 -.916E+01 0.508E+03 -.263E+01 0.118E+02 -.510E+03 0.320E+00 -.269E+01 0.144E+01 0.463E-03 -.502E-03 0.387E-03
0.173E+02 -.684E+00 -.759E+02 -.146E+02 0.180E+01 0.765E+02 -.286E+01 -.661E+00 -.123E+01 -.251E-03 -.247E-03 -.625E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.101E+00 -.376E+03 -.193E+00 -.163E+00 0.262E+00 -.223E-03 0.125E-04 0.390E-03
-.100E+02 0.420E+01 -.218E+03 0.369E+01 -.181E+01 0.219E+03 0.640E+01 -.229E+01 -.722E+00 0.345E-03 -.671E-03 -.239E-03
-.275E+00 0.195E+00 0.749E+02 0.166E+00 -.379E+00 -.746E+02 0.944E-02 -.272E-01 0.525E-02 0.604E-04 -.114E-04 -.241E-03
-.365E+00 0.570E+01 0.228E+03 0.257E+00 -.534E+01 -.227E+03 0.843E-01 -.354E+00 -.279E+00 0.771E-05 -.449E-04 0.238E-03
0.136E+02 -.601E+02 -.462E+03 -.156E+02 0.595E+02 0.460E+03 0.190E+01 0.736E+00 0.142E+01 0.250E-03 0.501E-03 0.151E-02
0.309E+01 -.145E+02 0.509E+03 -.333E+01 0.171E+02 -.511E+03 0.238E+00 -.262E+01 0.158E+01 0.447E-03 -.112E-03 0.262E-03
0.106E+02 0.343E+01 -.101E+03 -.100E+02 -.373E+01 0.101E+03 -.335E+00 0.177E+00 0.625E+00 -.256E-03 0.655E-04 0.753E-04
0.662E+01 -.218E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.747E-01 -.269E-01 0.356E+00 -.200E-03 0.250E-03 0.331E-03
0.136E+01 0.178E+02 -.273E+03 -.630E+00 -.172E+02 0.274E+03 -.671E+00 -.720E+00 -.103E+01 -.213E-03 0.497E-03 0.192E-03
-.372E+01 -.183E+01 0.813E+02 0.379E+01 0.138E+01 -.817E+02 -.354E-01 0.405E+00 0.220E+00 0.615E-04 0.597E-04 0.136E-03
-.645E+01 0.630E+01 0.227E+03 0.644E+01 -.601E+01 -.228E+03 0.784E-01 -.315E+00 0.212E+00 0.489E-04 -.847E-04 0.221E-03
-.471E+02 0.864E+02 -.490E+03 0.442E+02 -.826E+02 0.487E+03 0.301E+01 -.375E+01 0.228E+01 -.675E-05 -.194E-03 0.196E-03
-.583E+01 -.436E+01 0.511E+03 0.544E+01 0.714E+01 -.513E+03 0.436E+00 -.281E+01 0.155E+01 0.263E-03 -.541E-03 0.648E-03
0.178E+01 -.167E+02 -.657E+02 -.236E+01 0.179E+02 0.653E+02 0.341E+00 -.344E+00 0.157E+00 0.165E-03 -.577E-03 -.499E-03
-.125E+01 0.696E+00 0.381E+03 0.129E+01 -.677E+00 -.381E+03 -.123E-01 0.285E-01 -.362E+00 -.118E-03 0.487E-04 0.463E-03
-.888E+01 -.225E+02 -.227E+03 0.117E+02 0.224E+02 0.225E+03 -.288E+01 0.200E+00 0.142E+01 -.174E-03 -.600E-03 -.841E-04
-.272E+01 -.829E+01 0.748E+02 0.254E+01 0.732E+01 -.744E+02 0.126E+00 0.906E+00 -.241E+00 0.146E-03 0.201E-03 -.461E-03
0.347E-01 0.456E+01 0.233E+03 0.327E+00 -.434E+01 -.233E+03 -.304E+00 -.193E+00 0.217E+00 -.920E-04 0.246E-04 0.196E-03
-.312E+02 -.738E+02 -.475E+03 0.269E+02 0.752E+02 0.479E+03 0.384E+01 -.166E+01 -.397E+01 0.235E-03 0.515E-04 0.504E-03
-.658E+01 -.677E+01 0.512E+03 0.605E+01 0.956E+01 -.514E+03 0.574E+00 -.279E+01 0.156E+01 0.228E-03 -.120E-03 0.523E-03
-.343E+01 0.360E+01 -.103E+03 0.240E+01 -.510E+01 0.102E+03 0.139E+01 0.835E+00 0.238E+01 0.224E-03 0.389E-03 -.231E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.606E+01 -.385E+03 0.216E+00 0.374E+00 -.998E-01 -.143E-03 0.208E-03 0.531E-03
-.237E+02 0.169E+02 -.280E+03 0.211E+02 -.175E+02 0.279E+03 0.263E+01 0.588E+00 0.817E+00 0.120E-03 0.495E-03 0.110E-04
-.265E+02 0.241E+02 -.552E+03 0.301E+02 -.236E+02 0.549E+03 -.375E+01 -.432E+00 0.261E+01 -.240E-03 -.185E-03 0.820E-03
-.230E+01 0.657E+02 -.569E+03 -.286E+00 -.639E+02 0.567E+03 0.263E+01 -.992E+00 0.341E+01 0.470E-03 -.427E-03 0.830E-04
0.659E+02 -.491E+02 -.579E+03 -.558E+02 0.455E+02 0.576E+03 -.916E+01 0.389E+01 0.379E+01 -.695E-03 0.562E-03 0.809E-03
0.764E+02 -.481E+02 0.903E+03 -.962E+02 0.412E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.189E-03 0.705E-04 0.677E-03
0.517E+02 -.259E+02 -.114E+03 -.620E+02 0.381E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.251E-03 -.648E-05 -.361E-03
0.108E+03 0.534E+01 0.458E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.174E+01 -.321E+00 -.380E-04 -.142E-03 0.417E-03
0.825E+02 0.960E+02 -.345E+03 -.908E+02 -.107E+03 0.326E+03 0.831E+01 0.105E+02 0.188E+02 0.237E-04 -.434E-03 0.133E-03
-.380E+02 0.794E+02 0.863E+03 0.315E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.650E-05 -.988E-03 0.688E-03
-.626E+02 -.289E+02 0.699E+02 0.810E+02 0.384E+02 -.789E+02 -.184E+02 -.973E+01 0.887E+01 -.161E-03 -.141E-03 -.468E-03
-.857E+02 0.656E+01 0.448E+03 0.107E+03 -.913E+01 -.447E+03 -.211E+02 0.249E+01 -.135E+00 -.766E-04 -.442E-04 0.564E-03
0.151E+02 -.276E+02 -.633E+03 -.672E+01 0.144E+02 0.649E+03 -.835E+01 0.133E+02 -.158E+02 -.409E-04 0.252E-03 0.619E-03
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.430E+01 -.189E-03 -.166E-03 0.106E-02
0.623E+02 -.778E+01 -.951E+02 -.763E+02 0.479E+01 0.795E+02 0.134E+02 0.231E+01 0.169E+02 0.173E-03 -.320E-03 -.550E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.174E+01 -.212E+02 -.450E+01 -.130E-03 0.119E-04 0.919E-03
0.456E+02 -.830E+02 -.326E+03 -.509E+02 0.999E+02 0.343E+03 0.539E+01 -.170E+02 -.162E+02 -.928E-04 -.525E-03 -.599E-03
-.216E+02 0.974E+02 0.160E+03 0.284E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.906E+01 -.998E-05 -.435E-04 -.274E-03
0.790E+02 0.875E+02 -.863E+03 -.822E+02 -.714E+02 0.894E+03 0.318E+01 -.162E+02 -.309E+02 0.223E-04 -.255E-03 0.435E-03
-.256E+02 -.455E+02 0.303E+03 0.321E+02 0.587E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.514E-04 -.148E-03 -.770E-04
-.602E+02 0.112E+03 -.942E+03 0.640E+02 -.119E+03 0.965E+03 -.385E+01 0.694E+01 -.225E+02 0.195E-03 -.141E-03 0.935E-03
0.896E+02 -.469E+02 0.892E+03 -.116E+03 0.424E+02 -.912E+03 0.262E+02 0.446E+01 0.204E+02 0.404E-03 -.826E-04 0.123E-02
0.727E+02 -.448E+02 -.684E+02 -.881E+02 0.540E+02 0.777E+02 0.152E+02 -.901E+01 -.976E+01 -.110E-03 0.262E-04 -.620E-03
0.103E+03 -.242E+00 0.456E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.152E+01 -.507E+00 0.499E-04 0.940E-04 0.446E-03
-.718E+02 -.307E+01 -.433E+03 0.883E+02 -.110E+02 0.420E+03 -.165E+02 0.141E+02 0.139E+02 -.976E-04 0.715E-03 0.739E-03
-.460E+02 0.852E+02 0.861E+03 0.402E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.159E+02 0.342E-04 -.519E-04 0.725E-03
-.516E+02 -.408E+02 0.598E+02 0.661E+02 0.514E+02 -.707E+02 -.145E+02 -.105E+02 0.109E+02 -.225E-03 0.124E-03 -.404E-03
-.892E+02 0.384E+01 0.447E+03 0.111E+03 -.556E+01 -.447E+03 -.219E+02 0.169E+01 -.267E+00 -.758E-04 0.597E-04 0.468E-03
-.681E+02 0.789E+02 -.702E+03 0.884E+02 -.873E+02 0.719E+03 -.203E+02 0.837E+01 -.170E+02 0.213E-03 -.135E-03 0.759E-03
0.999E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.240E+01 -.192E-03 0.287E-03 0.103E-02
0.452E+02 0.289E+02 -.144E+03 -.564E+02 -.330E+02 0.127E+03 0.115E+02 0.420E+01 0.170E+02 0.158E-03 0.303E-03 -.120E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.644E+03 0.162E+01 -.211E+02 -.384E+01 -.180E-03 0.336E-03 0.746E-03
0.568E+02 0.782E+01 -.403E+03 -.685E+02 -.555E+01 0.420E+03 0.117E+02 -.227E+01 -.170E+02 -.208E-03 0.245E-03 0.139E-03
-.357E+02 0.768E+02 0.131E+03 0.451E+02 -.960E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 -.170E-05 0.197E-04 -.349E-03
-.411E+02 -.394E+02 0.345E+03 0.520E+02 0.498E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.884E-04 -.406E-04 0.982E-04
-.105E+03 -.665E+02 -.937E+03 0.115E+03 0.731E+02 0.960E+03 -.105E+02 -.669E+01 -.235E+02 0.414E-03 0.255E-03 0.119E-02
0.686E+02 -.478E+02 0.909E+03 -.900E+02 0.411E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 0.352E-04 0.106E-03 0.976E-03
0.536E+02 -.181E+02 -.118E+03 -.667E+02 0.318E+02 0.132E+03 0.132E+02 -.138E+02 -.145E+02 0.159E-03 0.682E-04 -.218E-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 0.192E-03 -.118E-03 0.676E-03
-.178E+02 0.110E+03 -.346E+03 0.749E+01 -.125E+03 0.328E+03 0.103E+02 0.146E+02 0.188E+02 0.120E-04 -.641E-03 -.446E-03
-.576E+02 0.823E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.167E+02 0.330E-03 -.907E-03 0.975E-03
-.780E+02 -.457E+02 0.117E+03 0.961E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.239E-03 -.999E-04 -.548E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.123E+02 -.157E+02 0.512E-05 -.347E-04 0.337E-03
-.720E+02 -.103E+03 -.494E+03 0.812E+02 0.127E+03 0.488E+03 -.917E+01 -.240E+02 0.570E+01 -.116E-03 -.249E-03 0.400E-03
0.136E-01 0.701E+02 0.696E+03 0.410E+00 -.869E+02 -.700E+03 -.362E+00 0.168E+02 0.360E+01 0.173E-03 -.181E-03 0.930E-03
0.747E+01 0.619E+02 -.127E+03 -.116E+02 -.778E+02 0.112E+03 0.531E+01 0.155E+02 0.123E+02 -.239E-03 -.336E-03 -.273E-03
0.549E+01 -.823E+02 0.643E+03 -.831E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.495E+01 0.970E-04 -.950E-04 0.112E-02
-.573E+01 -.145E+03 -.321E+03 -.159E+01 0.166E+03 0.335E+03 0.731E+01 -.211E+02 -.140E+02 0.251E-03 -.320E-03 -.421E-03
-.310E+02 0.589E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.526E+01 0.152E+02 -.119E+02 0.376E-04 0.950E-05 -.116E-03
0.152E+02 0.212E+03 -.902E+03 -.206E+02 -.236E+03 0.917E+03 0.538E+01 0.241E+02 -.156E+02 -.227E-03 -.945E-03 0.998E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.335E+01 -.163E+02 0.898E+01 0.528E-04 -.765E-04 -.473E-04
0.774E+02 0.112E+03 -.999E+03 -.908E+02 -.113E+03 0.103E+04 0.133E+02 0.990E+00 -.303E+02 0.270E-03 -.527E-03 0.667E-03
0.707E+02 -.470E+02 0.905E+03 -.928E+02 0.411E+02 -.929E+03 0.222E+02 0.590E+01 0.239E+02 0.121E-04 -.201E-03 0.154E-02
0.459E+02 -.582E+02 -.112E+03 -.570E+02 0.704E+02 0.127E+03 0.110E+02 -.121E+02 -.154E+02 0.392E-03 -.244E-04 -.891E-03
0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.108E-03 0.689E-04 0.784E-03
-.133E+02 0.514E+01 -.491E+03 0.139E+02 -.206E+02 0.480E+03 -.451E+00 0.155E+02 0.107E+02 -.844E-04 0.535E-03 0.698E-03
-.552E+02 0.821E+02 0.856E+03 0.508E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.240E-03 0.284E-04 0.117E-02
-.600E+02 -.361E+02 0.811E+02 0.751E+02 0.481E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 0.110E-03 0.165E-03 -.361E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.626E-04 0.140E-03 0.313E-03
-.108E+03 0.573E+02 -.648E+03 0.127E+03 -.651E+02 0.656E+03 -.186E+02 0.795E+01 -.774E+01 0.165E-03 -.212E-03 0.331E-03
0.451E+01 0.491E+02 0.702E+03 -.458E+01 -.641E+02 -.706E+03 0.132E+00 0.150E+02 0.381E+01 0.175E-03 0.421E-03 0.817E-03
0.450E+02 0.634E+02 -.178E+03 -.585E+02 -.772E+02 0.162E+03 0.129E+02 0.142E+02 0.173E+02 -.131E-03 0.205E-03 -.485E-03
0.116E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.210E+01 -.205E+02 -.396E+01 0.140E-03 0.267E-03 0.922E-03
0.273E+02 0.171E+02 -.389E+03 -.376E+02 -.108E+02 0.401E+03 0.102E+02 -.634E+01 -.124E+02 0.589E-04 0.292E-03 0.268E-04
-.359E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.975E+01 0.742E+01 -.145E+02 -.590E-04 0.540E-04 -.204E-03
0.640E+02 -.874E+02 -.641E+03 -.764E+02 0.838E+02 0.620E+03 0.112E+02 0.329E+01 0.223E+02 0.767E-05 0.834E-03 0.987E-03
-.232E+02 -.526E+02 0.302E+03 0.288E+02 0.657E+02 -.313E+03 -.565E+01 -.131E+02 0.113E+02 0.737E-04 0.660E-04 0.357E-06
0.575E+02 -.128E+03 -.833E+03 -.544E+02 0.133E+03 0.847E+03 -.259E+01 -.567E+01 -.137E+02 -.628E-03 0.108E-02 0.156E-02
0.287E+02 0.830E+02 -.939E+03 -.235E+02 -.881E+02 0.958E+03 -.580E+01 0.633E+01 -.187E+02 -.400E-03 -.224E-03 0.987E-03
0.830E+01 -.848E+01 -.495E+03 -.296E+02 0.334E+02 0.488E+03 0.212E+02 -.250E+02 0.697E+01 0.106E-03 -.374E-03 0.127E-03
-.759E+02 -.162E+03 -.949E+03 0.102E+03 0.155E+03 0.977E+03 -.264E+02 0.686E+01 -.276E+02 -.784E-03 0.589E-04 -.121E-03
-.100E+03 0.849E+01 -.926E+03 0.122E+03 0.227E+02 0.937E+03 -.217E+02 -.312E+02 -.108E+02 -.154E-03 -.118E-04 0.161E-02
0.838E+02 -.147E+03 -.693E+03 -.966E+02 0.170E+03 0.665E+03 0.132E+02 -.226E+02 0.279E+02 0.474E-03 0.175E-03 0.167E-02
-.601E+02 0.397E+02 -.901E+03 0.426E+02 -.613E+02 0.917E+03 0.170E+02 0.225E+02 -.175E+02 -.542E-03 -.491E-04 0.599E-03
0.104E+03 -.115E+03 -.780E+03 -.121E+03 0.122E+03 0.775E+03 0.175E+02 -.820E+01 0.500E+01 -.105E-02 -.306E-03 0.534E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.103E-03 0.233E-03 0.103E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.230E-03 -.249E-03 0.436E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.153E-03 0.268E-03 0.150E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.208E-03 -.494E-04 0.400E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.982E-04 0.195E-03 0.138E-03
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.988E-04 -.226E-03 0.421E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.914E-04 0.237E-03 0.213E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.964E-04 -.211E-04 0.389E-03
-.312E+02 0.390E+02 -.273E+02 0.369E+02 -.423E+02 0.226E+02 -.561E+01 0.318E+01 0.457E+01 -.741E-04 0.493E-05 0.121E-03
0.455E+02 0.541E+02 -.956E+02 -.513E+02 -.587E+02 0.922E+02 0.576E+01 0.462E+01 0.338E+01 -.101E-03 -.727E-04 0.220E-05
0.481E+02 -.753E+02 -.146E+03 -.531E+02 0.820E+02 0.145E+03 0.504E+01 -.663E+01 0.529E+00 -.271E-03 0.192E-03 0.394E-05
-.253E+02 0.750E+02 -.162E+03 0.277E+02 -.829E+02 0.162E+03 -.238E+01 0.782E+01 -.407E+00 0.251E-04 -.168E-03 0.217E-03
0.271E+02 -.340E+01 -.199E+03 -.311E+02 0.921E+00 0.205E+03 0.400E+01 0.255E+01 -.657E+01 -.480E-04 -.514E-04 0.456E-03
-.827E+02 -.268E+02 -.155E+03 0.880E+02 0.292E+02 0.155E+03 -.680E+01 -.249E+01 -.116E+01 -.247E-04 0.539E-06 0.243E-04
-.357E+02 0.138E+02 -.164E+03 0.389E+02 -.152E+02 0.167E+03 -.442E+01 0.249E+01 -.450E+01 -.232E-03 0.516E-04 -.132E-03
0.448E+02 -.529E+02 -.132E+03 -.434E+02 0.516E+02 0.132E+03 0.120E+01 -.108E+01 0.578E+00 0.221E-04 -.525E-04 0.773E-04
-----------------------------------------------------------------------------------------------
-.990E+02 -.752E+02 0.612E+02 0.512E-12 0.171E-12 0.352E-11 0.991E+02 0.753E+02 -.611E+02 -.789E-03 -.337E-02 0.369E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.003335 0.069904 0.115569
3.61639 1.20186 7.19583 -0.066255 -0.053401 -0.038416
2.95568 0.86288 14.26835 -0.175017 -0.093967 -0.151860
0.95336 3.86737 3.50655 -0.009217 -0.027136 0.011952
0.88511 3.71588 10.83686 -0.169545 0.451307 -0.597215
3.39957 3.60760 5.35624 -0.010053 0.012586 -0.048651
3.34137 3.38550 12.57005 0.066397 0.091335 0.090046
1.23036 6.14443 8.94875 -0.099373 -0.211177 0.243779
3.67381 6.07690 7.18436 -0.024292 0.001293 0.076800
3.16975 5.78508 14.45418 -0.091624 0.118240 -0.150721
1.08088 8.72505 3.43409 0.002090 -0.008382 -0.005333
0.83505 8.52989 10.86021 0.255114 -0.130170 -0.064260
3.47900 8.48857 5.35309 -0.011239 -0.034343 -0.041430
3.34274 8.18581 12.62653 0.060084 -0.180107 0.008286
6.06295 1.68164 9.06016 0.030273 -0.046927 -0.171216
8.44711 0.95776 7.22042 0.073397 -0.023252 -0.071308
7.92794 1.18398 14.44822 0.141612 0.029267 -0.054318
5.78885 3.58967 3.47989 0.043945 -0.028521 0.020733
5.82152 4.13223 10.79981 -0.236183 0.847184 -0.165217
8.22723 3.38064 5.37634 0.023987 0.047600 -0.050621
8.14432 3.43950 12.55632 -0.063989 0.034062 0.001284
6.13485 6.60862 9.02305 -0.058674 -0.068797 0.149784
8.50944 5.88563 7.14719 0.058036 0.029109 0.055678
7.97661 6.40335 15.25906 -0.441732 -0.268096 0.000355
5.86005 8.46696 3.45793 0.044765 0.000582 0.035195
5.72428 9.00627 10.85230 0.360717 -0.661702 0.616419
8.32562 8.27961 5.30484 0.003476 0.010849 -0.073095
8.17395 8.33956 12.76132 0.002638 -0.020590 0.046168
9.40477 3.77163 15.24277 -0.128121 0.082484 0.104402
5.29361 2.07740 15.22066 0.048697 0.836036 0.547679
5.60031 4.96295 16.52951 0.943864 0.322931 0.785571
0.67119 0.16173 2.42132 -0.009135 -0.014374 0.004017
0.76780 0.29346 10.27278 -0.117453 0.022216 -0.092954
2.91128 2.35946 6.28834 0.003214 0.016552 0.017418
2.94917 1.82312 12.94004 -0.006888 -0.022324 0.006627
1.47831 2.63152 2.52086 0.009002 0.034732 -0.004358
1.49556 2.70844 9.72226 -0.020340 -0.158105 -0.091438
4.04844 4.78404 6.27610 0.022742 -0.082213 -0.025659
3.47811 4.27534 13.94240 0.052562 0.144166 0.226650
4.50654 3.02370 4.31286 0.035594 -0.020999 -0.006777
4.34341 3.66693 11.26079 -0.508665 -0.682938 1.268501
2.14386 4.25717 4.55451 -0.046590 0.022475 0.001073
1.90650 3.96266 12.03583 0.048365 0.013914 0.044971
2.57870 0.69806 8.34730 0.032879 -0.003151 -0.033762
1.47675 0.69995 14.93309 -0.079404 -0.031551 -0.026211
0.11021 1.42344 7.87481 -0.040492 0.024982 -0.043248
8.73544 2.24449 15.41989 0.001267 0.003832 -0.017226
0.46855 5.08377 2.57039 -0.004137 -0.008194 0.010247
0.66453 5.14960 10.10374 -0.253546 0.154720 -0.445610
2.97805 7.24526 6.28421 -0.016134 0.058008 -0.025163
3.67153 6.69718 13.17476 0.008501 0.022714 0.303509
1.58928 7.44464 2.49881 0.005380 -0.006574 0.002774
1.37728 7.59736 9.65529 -0.026649 0.117159 0.027482
4.08337 9.68223 6.28579 0.020766 -0.036745 0.004093
3.65329 9.19908 13.85885 0.007205 0.014906 0.016329
4.61780 7.90053 4.34818 0.020865 0.003149 0.010291
4.25961 8.49336 11.33067 0.266271 0.117118 -0.255572
2.24916 9.12422 4.50229 -0.029529 0.025853 0.010016
1.79557 8.43021 12.17290 0.016268 -0.003342 0.023067
2.67365 5.63953 8.39714 0.062692 0.021810 -0.081458
0.25361 6.27231 7.66067 -0.015910 0.062079 -0.087352
9.01714 5.25596 15.90177 0.122439 -0.075840 0.035550
5.41072 9.63904 2.44869 0.007248 -0.013880 -0.002832
5.58200 0.79556 10.34351 0.081048 -0.041142 0.223608
7.93904 1.91280 6.00913 -0.027963 0.033384 0.020850
7.63560 1.95276 13.02489 0.011199 -0.061787 0.035252
6.31234 2.32119 2.53686 -0.016429 0.020128 -0.002391
6.39338 3.17739 9.61049 0.074722 -0.065916 0.166124
8.53974 4.34863 6.64330 -0.012050 -0.096370 -0.052998
8.96333 4.17436 13.72637 0.082976 0.034276 0.011945
9.47558 3.22251 4.35528 0.061224 -0.028014 -0.017838
9.19630 3.19497 11.41241 1.151291 -0.328529 -1.817813
6.95325 3.96298 4.55802 -0.051958 0.015327 -0.002656
6.85424 4.24879 12.05441 -0.006465 -0.004637 -0.044527
7.36775 0.96360 8.43014 -0.081079 0.023998 0.060184
6.51125 0.94875 15.25138 -0.016134 -0.170862 -0.015450
4.92637 1.82554 7.91693 0.060290 0.013200 0.065532
3.83164 1.45610 15.51911 -0.092374 -0.197761 -0.002177
5.37401 4.77851 2.47698 -0.007125 0.002678 -0.025299
5.70209 5.65574 10.26315 -0.187460 0.060575 -0.351062
8.02405 6.79255 5.89061 -0.032540 0.047262 -0.014540
8.11647 6.99982 13.71835 0.197446 0.083996 -0.099735
6.35244 7.18407 2.51896 0.010127 0.012959 -0.001641
6.29235 8.10836 9.62738 -0.009145 0.109874 -0.075217
8.64195 9.21814 6.59683 0.009466 -0.035481 0.000816
8.63595 9.52900 13.90503 -0.005444 0.098834 0.028844
9.57290 8.14634 4.28435 0.070001 -0.025480 -0.003832
9.10077 8.08767 11.38626 -0.726253 0.332697 1.662934
7.05564 8.87635 4.48975 -0.067133 0.043788 -0.020863
6.73173 8.83826 12.16472 -0.035318 0.026281 -0.045205
7.53745 6.07474 8.42896 -0.012956 -0.010741 -0.025570
6.53540 5.63020 15.28499 -1.155187 -0.287121 0.838341
5.04257 6.65376 7.83014 -0.006838 0.020419 -0.065480
3.96997 5.91798 15.93197 0.555125 -0.293505 0.256428
5.51035 3.29711 16.27456 -0.596509 1.200270 -0.185078
5.28318 2.63094 13.67173 -0.098865 -0.072930 -0.117250
8.07955 7.59582 16.37059 0.134739 0.050960 0.097516
1.18083 3.56555 15.77107 0.014949 0.060823 -0.039632
1.61521 6.29899 14.65983 0.484738 -0.173880 0.318718
6.67541 4.73291 17.91348 -0.443123 0.900383 -0.653686
4.23756 6.23098 18.23696 0.645049 -0.746326 -0.744771
0.97890 1.10553 2.51757 0.002663 -0.015864 -0.010420
1.91994 2.91559 1.70414 0.007088 -0.015648 0.000514
0.90863 5.97807 2.57133 0.008703 0.006979 -0.006239
2.02044 7.69333 1.66475 -0.000115 -0.013200 0.013678
5.74587 0.83143 2.53578 0.004198 -0.013032 -0.025636
6.68857 2.58671 1.68167 0.001776 -0.011507 0.004435
5.74850 5.70069 2.54215 0.013959 0.016026 -0.006873
6.74205 7.43679 1.66582 0.006330 -0.018177 0.009780
5.98936 2.22397 13.12695 0.089026 -0.035770 -0.144466
0.79691 0.14405 14.50275 -0.006982 0.014354 0.012260
7.48388 8.35639 16.27926 -0.030305 0.049534 0.002629
1.44488 2.62447 15.80536 0.039584 -0.078116 0.009163
1.15348 5.97593 15.46046 0.011483 0.066081 -0.072707
7.60082 5.10121 18.04122 -1.529902 -0.078844 -0.669341
4.90627 5.86723 18.91515 -1.276739 1.071493 -1.346432
3.63159 6.60126 17.14184 2.564358 -2.344294 0.868242
-----------------------------------------------------------------------------------
total drift: 0.046999 0.028954 0.078643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.1777546664 eV
energy without entropy= -843.2010252933 energy(sigma->0) = -843.18551154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.951 0.465 2.041
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 0.475 2.046
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 1.035 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 0.439 1.938
29 0.623 0.954 0.472 2.049
30 0.629 0.981 0.499 2.108
31 0.590 0.761 0.313 1.665
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 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 4.252
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 2.959 0.006 4.201
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 4.225
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.995 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 2.951 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 4.248
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 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.227
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.955 0.006 4.201
93 1.231 3.007 0.005 4.242
94 1.249 2.871 0.005 4.125
95 1.233 2.964 0.005 4.202
96 1.246 2.984 0.011 4.241
97 1.243 2.959 0.011 4.212
98 1.246 2.958 0.011 4.215
99 1.247 2.947 0.011 4.204
100 1.242 2.898 0.008 4.148
101 1.230 2.865 0.005 4.100
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 0.142 0.005 0.000 0.147
116 0.133 0.005 0.000 0.138
117 0.081 0.002 0.000 0.084
--------------------------------------------------
tot 108.00 238.81 15.92 362.74
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): 1013.224
User time (sec): 824.767
System time (sec): 188.457
Elapsed time (sec): 1013.169
Maximum memory used (kb): 939844.
Average memory used (kb): N/A
Minor page faults: 297104
Major page faults: 0
Voluntary context switches: 20687