./iterations/neb0_image08_iter6_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 21:12:32
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.597 0.615- 39 1.63 99 1.63 51 1.64 94 1.68
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.658 0.652- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.215 0.652- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.613 0.490 0.717- 100 1.64 95 1.65 92 1.65 101 1.92
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.63 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.933 0.545 0.677- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.826 0.719 0.587- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.674 0.571 0.661- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.619 0.678- 117 1.04 10 1.68
95 0.567 0.333 0.699- 30 1.60 31 1.65
96 0.544 0.276 0.587- 110 0.98 30 1.64
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.650 0.623- 114 0.98 10 1.63
100 0.740 0.444 0.759- 115 0.97 31 1.64
101 0.502 0.593 0.770- 116 1.08 31 1.92
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.563- 96 0.98
111 0.081 0.018 0.619- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.109 0.616 0.656- 99 0.98
115 0.818 0.504 0.767- 100 0.97
116 0.543 0.565 0.811- 101 1.08
117 0.369 0.689 0.710- 94 1.04
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304160990 0.089249820 0.609303780
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.340981660 0.349789060 0.537094470
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319349250 0.597143280 0.615000850
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340395840 0.840764580 0.538835340
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812755610 0.121678660 0.616547640
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832849580 0.353599680 0.536152340
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816686570 0.657526510 0.652486100
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835759750 0.856243660 0.545099460
0.964710610 0.388423990 0.650556630
0.544753690 0.215391770 0.652479640
0.613201270 0.489961290 0.717295950
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306451510 0.188169640 0.552790080
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354456430 0.440777920 0.595417100
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192471700 0.406033380 0.514381260
0.261885800 0.073200270 0.356510000
0.151046960 0.074745410 0.636959050
0.008559350 0.147641230 0.336342060
0.896061520 0.231081400 0.657687250
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374930100 0.687946780 0.560543060
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372468690 0.943203980 0.592008800
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181559640 0.867361800 0.519743330
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932667800 0.544572130 0.677238880
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781614440 0.200257750 0.555814680
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915567430 0.429788180 0.586265380
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700646860 0.436878020 0.514687750
0.753356380 0.100451130 0.360046030
0.668124730 0.096039080 0.651345890
0.502812360 0.188906410 0.338139770
0.394802140 0.148305990 0.663169250
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825953110 0.719024780 0.586537220
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885603270 0.978382960 0.593394830
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688199560 0.908406430 0.519422400
0.770772090 0.624976230 0.359995680
0.673916720 0.570676840 0.660978890
0.514737690 0.684396840 0.334435130
0.398876070 0.619090630 0.678029160
0.567434680 0.333226610 0.699312080
0.544268810 0.275621350 0.586930970
0.830891020 0.781609720 0.699143390
0.120858460 0.365102320 0.672183440
0.161374360 0.649762790 0.622662560
0.740483410 0.444317090 0.758900930
0.501882190 0.592946430 0.769837050
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.613989640 0.232116420 0.562635660
0.081448550 0.017660040 0.618528940
0.769607580 0.859793200 0.695320710
0.146274780 0.267759920 0.673079070
0.109494980 0.616337590 0.655524140
0.818260910 0.503587270 0.767067110
0.542869460 0.565199260 0.810949500
0.368807750 0.688768850 0.709505750
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30416099 0.08924982 0.60930378
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34098166 0.34978906 0.53709447
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31934925 0.59714328 0.61500085
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34039584 0.84076458 0.53883534
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81275561 0.12167866 0.61654764
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83284958 0.35359968 0.53615234
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81668657 0.65752651 0.65248610
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83575975 0.85624366 0.54509946
0.96471061 0.38842399 0.65055663
0.54475369 0.21539177 0.65247964
0.61320127 0.48996129 0.71729595
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30645151 0.18816964 0.55279008
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35445643 0.44077792 0.59541710
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19247170 0.40603338 0.51438126
0.26188580 0.07320027 0.35651000
0.15104696 0.07474541 0.63695905
0.00855935 0.14764123 0.33634206
0.89606152 0.23108140 0.65768725
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37493010 0.68794678 0.56054306
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37246869 0.94320398 0.59200880
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18155964 0.86736180 0.51974333
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93266780 0.54457213 0.67723888
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78161444 0.20025775 0.55581468
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91556743 0.42978818 0.58626538
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70064686 0.43687802 0.51468775
0.75335638 0.10045113 0.36004603
0.66812473 0.09603908 0.65134589
0.50281236 0.18890641 0.33813977
0.39480214 0.14830599 0.66316925
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82595311 0.71902478 0.58653722
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88560327 0.97838296 0.59339483
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68819956 0.90840643 0.51942240
0.77077209 0.62497623 0.35999568
0.67391672 0.57067684 0.66097889
0.51473769 0.68439684 0.33443513
0.39887607 0.61909063 0.67802916
0.56743468 0.33322661 0.69931208
0.54426881 0.27562135 0.58693097
0.83089102 0.78160972 0.69914339
0.12085846 0.36510232 0.67218344
0.16137436 0.64976279 0.62266256
0.74048341 0.44431709 0.75890093
0.50188219 0.59294643 0.76983705
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61398964 0.23211642 0.56263566
0.08144855 0.01766004 0.61852894
0.76960758 0.85979320 0.69532071
0.14627478 0.26775992 0.67307907
0.10949498 0.61633759 0.65552414
0.81826091 0.50358727 0.76706711
0.54286946 0.56519926 0.81094950
0.36880775 0.68876885 0.70950575
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96384202 0.86967881 14.27457398
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32263441 3.40845653 12.58287737
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11184128 5.81875521 14.40804311
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31692599 8.19267911 12.62366192
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91975075 1.18567580 14.44428081
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11555282 3.44558843 12.56080545
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95805528 6.40714872 15.28623556
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14391045 8.34351222 12.77041572
9.40044889 3.78492765 15.24103255
5.30825428 2.09884633 15.28608421
5.97522940 4.77433960 16.80457998
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98616158 1.83358519 12.95058910
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45393688 4.29508110 13.94924129
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87550584 3.95651919 12.05075956
2.55189904 0.71328685 8.35220220
1.47184991 0.72834319 14.92247280
0.08340505 1.43866339 7.87971415
8.73151019 2.25173111 15.40808643
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65343887 6.70357357 13.13222344
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.62945411 9.19088141 13.86939272
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76917523 8.45185093 12.17638042
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08821350 5.30648510 15.86613576
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61630122 1.95137560 13.02144846
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92158202 4.18799356 13.73483772
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82732721 4.25707923 12.05793991
7.34094564 0.97882796 8.43504318
6.51042117 0.93583553 15.25952308
4.89956454 1.84076451 7.92183033
3.84707839 1.44514102 15.53651697
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04835141 7.00640754 13.74120630
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62960166 9.53367664 13.90186419
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70603674 8.85180294 12.16886177
7.51064989 6.08996838 8.43386359
6.56686017 5.56085775 15.48520192
5.01576877 6.66898182 7.83503921
3.88677607 6.03261721 15.88465019
5.52926510 3.24706672 16.38325963
5.30352945 2.68574263 13.75043095
8.09646798 7.61625523 16.37930762
1.17768351 3.55767384 15.74769853
1.57248340 6.33149655 14.58753920
7.21550730 4.32956791 17.77928814
4.89050066 5.77785976 18.03549606
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.98291153 2.26181667 13.18124820
0.79366073 0.17208508 14.49069808
7.49930253 8.37810007 16.28975109
1.42534826 2.60913834 15.76868107
1.06695412 6.00579070 15.35740978
7.97339615 4.90711551 17.97060279
5.28989374 5.50748245 18.99866538
3.59378073 6.71158408 16.62207367
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1347
Maximum index for augmentation-charges 1355 (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) : 0.4229598E+04 (-0.2385220E+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 = 46110.39365112
-Hartree energ DENC = -76231.61887646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20491301
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02140077
eigenvalues EBANDS = -1921.46257793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.59842690 eV
energy without entropy = 4229.57702613 energy(sigma->0) = 4229.59129331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4653925E+04 (-0.4553996E+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 = 46110.39365112
-Hartree energ DENC = -76231.61887646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20491301
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01439673
eigenvalues EBANDS = -6575.38066914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.32666834 eV
energy without entropy = -424.34106507 energy(sigma->0) = -424.33146725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5168851E+03 (-0.5146159E+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 = 46110.39365112
-Hartree energ DENC = -76231.61887646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20491301
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162911
eigenvalues EBANDS = -7092.26300537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.21177220 eV
energy without entropy = -941.22340131 energy(sigma->0) = -941.21564857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1246564E+02 (-0.1241867E+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 = 46110.39365112
-Hartree energ DENC = -76231.61887646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20491301
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -7104.72860724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.67740733 eV
energy without entropy = -953.68900317 energy(sigma->0) = -953.68127261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4119775E+00 (-0.4114415E+00)
number of electron 560.0000400 magnetization
augmentation part 51.8289924 magnetization
Broyden mixing:
rms(total) = 0.81045E+01 rms(broyden)= 0.80989E+01
rms(prec ) = 0.84168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -76231.61887646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20491301
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -7105.14058469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.08938479 eV
energy without entropy = -954.10098063 energy(sigma->0) = -954.09325007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077323E+03 (-0.4703936E+02)
number of electron 560.0000333 magnetization
augmentation part 42.1590914 magnetization
Broyden mixing:
rms(total) = 0.37556E+01 rms(broyden)= 0.37532E+01
rms(prec ) = 0.37885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -77543.83939746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.89912296
PAW double counting = 45796.42097908 -45399.68283852
entropy T*S EENTRO = 0.01159623
eigenvalues EBANDS = -5745.27739341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35710901 eV
energy without entropy = -846.36870524 energy(sigma->0) = -846.36097442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4729309E+00 (-0.1432609E+01)
number of electron 560.0000332 magnetization
augmentation part 41.5066727 magnetization
Broyden mixing:
rms(total) = 0.14598E+01 rms(broyden)= 0.14596E+01
rms(prec ) = 0.14882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -77755.21531359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.71969166
PAW double counting = 65246.68139192 -64849.53450458
entropy T*S EENTRO = 0.01160605
eigenvalues EBANDS = -5544.65787164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88417807 eV
energy without entropy = -845.89578412 energy(sigma->0) = -845.88804675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3499171E+00 (-0.9285054E-01)
number of electron 560.0000334 magnetization
augmentation part 41.7058701 magnetization
Broyden mixing:
rms(total) = 0.59736E+00 rms(broyden)= 0.59734E+00
rms(prec ) = 0.61523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
1.0852 1.0852 2.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -77860.21905239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.72149207
PAW double counting = 75200.83109813 -74803.74207914
entropy T*S EENTRO = 0.01159802
eigenvalues EBANDS = -5443.24813973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53426093 eV
energy without entropy = -845.54585896 energy(sigma->0) = -845.53812694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6510693E-01 (-0.4225477E-01)
number of electron 560.0000333 magnetization
augmentation part 41.6368719 magnetization
Broyden mixing:
rms(total) = 0.88750E-01 rms(broyden)= 0.88707E-01
rms(prec ) = 0.10131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.5125 1.3758 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -77993.85426245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.58677724
PAW double counting = 83060.51240232 -82663.95476859
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -5314.88172145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46915400 eV
energy without entropy = -845.48075082 energy(sigma->0) = -845.47301961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4580563E-02 (-0.6491118E-02)
number of electron 560.0000333 magnetization
augmentation part 41.5973682 magnetization
Broyden mixing:
rms(total) = 0.57444E-01 rms(broyden)= 0.57414E-01
rms(prec ) = 0.68414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
2.5558 1.7025 1.0249 1.0249 0.7192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78020.02382610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10145791
PAW double counting = 82566.95888412 -82170.36493390
entropy T*S EENTRO = 0.01159977
eigenvalues EBANDS = -5289.25857735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46457344 eV
energy without entropy = -845.47617321 energy(sigma->0) = -845.46844003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6540766E-02 (-0.7561806E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6074351 magnetization
Broyden mixing:
rms(total) = 0.30926E-01 rms(broyden)= 0.30921E-01
rms(prec ) = 0.42816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.5095 2.2664 1.0136 1.0136 1.0255 1.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78036.41461704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.26874260
PAW double counting = 82343.13437690 -81946.45117531
entropy T*S EENTRO = 0.01160018
eigenvalues EBANDS = -5273.11778211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45803267 eV
energy without entropy = -845.46963286 energy(sigma->0) = -845.46189940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.5503905E-02 (-0.6607378E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6080675 magnetization
Broyden mixing:
rms(total) = 0.12386E-01 rms(broyden)= 0.12375E-01
rms(prec ) = 0.24033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
3.0230 2.5116 1.1590 1.1590 0.9165 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78057.42974468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41397173
PAW double counting = 82040.72662131 -81643.97586289
entropy T*S EENTRO = 0.01160035
eigenvalues EBANDS = -5252.30993670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45252877 eV
energy without entropy = -845.46412912 energy(sigma->0) = -845.45639555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3792274E-03 (-0.4810741E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6131322 magnetization
Broyden mixing:
rms(total) = 0.14515E-01 rms(broyden)= 0.14508E-01
rms(prec ) = 0.19521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
3.0819 2.5344 1.1359 1.1359 1.2601 1.1211 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78076.56029236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51460107
PAW double counting = 81936.28476151 -81539.48193103
entropy T*S EENTRO = 0.01160574
eigenvalues EBANDS = -5233.33171658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45214954 eV
energy without entropy = -845.46375529 energy(sigma->0) = -845.45601812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3325062E-02 (-0.3364511E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6108794 magnetization
Broyden mixing:
rms(total) = 0.94492E-02 rms(broyden)= 0.94386E-02
rms(prec ) = 0.13045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
3.2780 2.5334 1.6759 1.0635 0.8655 1.0045 1.0045 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78086.38470206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54570497
PAW double counting = 82009.51538071 -81612.72193128
entropy T*S EENTRO = 0.01160908
eigenvalues EBANDS = -5223.53235814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45547460 eV
energy without entropy = -845.46708369 energy(sigma->0) = -845.45934430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3226237E-02 (-0.6240043E-04)
number of electron 560.0000333 magnetization
augmentation part 41.6098750 magnetization
Broyden mixing:
rms(total) = 0.44901E-02 rms(broyden)= 0.44871E-02
rms(prec ) = 0.72804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
5.1551 2.8149 2.4744 1.0617 1.0617 1.0940 1.0940 0.8776 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78094.28573532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57195792
PAW double counting = 82054.32858846 -81657.53614660
entropy T*S EENTRO = 0.01161119
eigenvalues EBANDS = -5215.65979859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45870084 eV
energy without entropy = -845.47031203 energy(sigma->0) = -845.46257124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4197068E-02 (-0.8954171E-04)
number of electron 560.0000333 magnetization
augmentation part 41.6082890 magnetization
Broyden mixing:
rms(total) = 0.39076E-02 rms(broyden)= 0.39042E-02
rms(prec ) = 0.45483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7631
5.8236 2.8147 2.4955 1.0558 1.0558 1.2536 1.0213 1.0213 1.0923 0.8803
0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78103.38767980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59212202
PAW double counting = 82109.41086658 -81712.62453545
entropy T*S EENTRO = 0.01161549
eigenvalues EBANDS = -5206.57610886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46289791 eV
energy without entropy = -845.47451340 energy(sigma->0) = -845.46676974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1311115E-02 (-0.3125767E-04)
number of electron 560.0000333 magnetization
augmentation part 41.6080870 magnetization
Broyden mixing:
rms(total) = 0.27061E-02 rms(broyden)= 0.27039E-02
rms(prec ) = 0.31522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
6.0882 2.8054 2.4832 1.5886 1.0719 1.0719 1.0279 1.0279 0.9719 0.9719
0.8566 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78104.49440660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58977821
PAW double counting = 82093.82074253 -81697.03439803
entropy T*S EENTRO = 0.01161676
eigenvalues EBANDS = -5205.46836399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46420902 eV
energy without entropy = -845.47582578 energy(sigma->0) = -845.46808128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6958743E-03 (-0.2976031E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6083575 magnetization
Broyden mixing:
rms(total) = 0.18080E-02 rms(broyden)= 0.18077E-02
rms(prec ) = 0.21703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
6.8756 2.9426 2.5344 2.2719 0.9580 0.9580 1.0720 1.0720 1.0373 1.0373
0.9331 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78104.87593955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58542059
PAW double counting = 82080.85459286 -81684.06746310
entropy T*S EENTRO = 0.01161712
eigenvalues EBANDS = -5205.08395492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46490490 eV
energy without entropy = -845.47652202 energy(sigma->0) = -845.46877727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7677696E-03 (-0.4361229E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6087391 magnetization
Broyden mixing:
rms(total) = 0.83897E-03 rms(broyden)= 0.83831E-03
rms(prec ) = 0.10123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
7.5475 3.5049 2.6226 2.4472 1.0261 1.0261 1.2857 1.0668 1.0668 1.0184
0.9098 0.9098 0.7845 0.7845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78105.29711310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57993332
PAW double counting = 82074.65128807 -81677.86411434
entropy T*S EENTRO = 0.01161762
eigenvalues EBANDS = -5204.65810635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46567267 eV
energy without entropy = -845.47729028 energy(sigma->0) = -845.46954521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.2081532E-03 (-0.2995618E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6088206 magnetization
Broyden mixing:
rms(total) = 0.59048E-03 rms(broyden)= 0.58944E-03
rms(prec ) = 0.67150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
7.8371 3.6977 2.7053 2.4314 1.3888 0.9970 0.9970 1.0641 1.0641 1.0145
1.0145 0.8836 0.8836 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78105.40958607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57951629
PAW double counting = 82074.79270043 -81678.00579506
entropy T*S EENTRO = 0.01161750
eigenvalues EBANDS = -5204.54515601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46588082 eV
energy without entropy = -845.47749832 energy(sigma->0) = -845.46975332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5415972E-04 (-0.5896529E-06)
number of electron 560.0000333 magnetization
augmentation part 41.6087607 magnetization
Broyden mixing:
rms(total) = 0.45986E-03 rms(broyden)= 0.45976E-03
rms(prec ) = 0.51227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
7.8303 3.9274 2.7857 2.4357 1.8208 1.1700 1.1700 0.9980 0.9980 1.0344
1.0344 0.9322 0.9322 0.8191 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78105.40696102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58059244
PAW double counting = 82075.88015912 -81679.09293677
entropy T*S EENTRO = 0.01161739
eigenvalues EBANDS = -5204.54922825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46593498 eV
energy without entropy = -845.47755237 energy(sigma->0) = -845.46980744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3377924E-04 (-0.2242744E-06)
number of electron 560.0000333 magnetization
augmentation part 41.6087629 magnetization
Broyden mixing:
rms(total) = 0.28529E-03 rms(broyden)= 0.28523E-03
rms(prec ) = 0.31894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
8.0752 4.3971 2.8638 2.4549 2.1508 1.0197 1.0197 1.0537 1.0537 1.1097
1.1097 1.0700 0.9693 0.9045 0.9045 0.8162 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78105.37939909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58112064
PAW double counting = 82076.82690920 -81680.03920917
entropy T*S EENTRO = 0.01161745
eigenvalues EBANDS = -5204.57782991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46596876 eV
energy without entropy = -845.47758621 energy(sigma->0) = -845.46984124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1429022E-04 (-0.1354103E-06)
number of electron 560.0000333 magnetization
augmentation part 41.6087074 magnetization
Broyden mixing:
rms(total) = 0.16214E-03 rms(broyden)= 0.16206E-03
rms(prec ) = 0.18164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
8.0196 4.6576 2.8860 2.4765 2.0015 2.0015 1.0255 1.0255 1.1370 1.1370
1.0931 1.0931 0.9612 0.9612 0.9170 0.8133 0.7928 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78105.38110203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58193966
PAW double counting = 82077.63985647 -81680.85209469
entropy T*S EENTRO = 0.01161759
eigenvalues EBANDS = -5204.57702215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46598305 eV
energy without entropy = -845.47760064 energy(sigma->0) = -845.46985558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4414323E-05 (-0.6442810E-07)
number of electron 560.0000333 magnetization
augmentation part 41.6087074 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46110.39365112
-Hartree energ DENC = -78105.38307788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58211224
PAW double counting = 82077.54485574 -81680.75718076
entropy T*S EENTRO = 0.01161764
eigenvalues EBANDS = -5204.57513656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46598746 eV
energy without entropy = -845.47760511 energy(sigma->0) = -845.46986001
--------------------------------------------------------------------------------------------------------
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 -90.1988 2 -90.2433 3 -90.0754 4 -90.0029 5 -89.9598
6 -90.2196 7 -90.2504 8 -90.1073 9 -90.1947 10 -89.7820
11 -89.9796 12 -90.2676 13 -90.2080 14 -90.0374 15 -90.3349
16 -90.2223 17 -90.9234 18 -90.0173 19 -90.2337 20 -90.1894
21 -90.2398 22 -90.1354 23 -90.1260 24 -90.5077 25 -89.9987
26 -90.4019 27 -90.1862 28 -91.0586 29 -90.6010 30 -90.3062
31 -90.4519 32 -75.5151 33 -76.1638 34 -76.1224 35 -75.8998
36 -76.5304 37 -75.9995 38 -76.1190 39 -75.6951 40 -76.0859
41 -76.1182 42 -76.0926 43 -75.6494 44 -76.1098 45 -76.1695
46 -76.1159 47 -76.4395 48 -75.5428 49 -75.9086 50 -76.0789
51 -75.8637 52 -76.5100 53 -76.1041 54 -76.1309 55 -76.0548
56 -76.0754 57 -76.1222 58 -76.0743 59 -76.1671 60 -76.0529
61 -76.0164 62 -76.2737 63 -75.5447 64 -76.3448 65 -76.1059
66 -76.6835 67 -76.5793 68 -76.2875 69 -76.0872 70 -76.3672
71 -76.0954 72 -76.1905 73 -76.0776 74 -76.3512 75 -76.1786
76 -76.4815 77 -76.2056 78 -76.1413 79 -75.5727 80 -75.9774
81 -76.0695 82 -76.4001 83 -76.5720 84 -76.1030 85 -76.1267
86 -76.7302 87 -76.0753 88 -76.3694 89 -76.0620 90 -76.2751
91 -76.0992 92 -76.0806 93 -76.1153 94 -75.7339 95 -76.2317
96 -76.1384 97 -76.1312 98 -76.1100 99 -75.6163 100 -75.7035
101 -75.1938 102 -39.0035 103 -40.7541 104 -39.0426 105 -40.7241
106 -39.0150 107 -40.7938 108 -39.0492 109 -40.7880 110 -40.1715
111 -40.1693 112 -40.3764 113 -39.9580 114 -39.6952 115 -40.0112
116 -38.4183 117 -39.2310
E-fermi : -1.6986 XC(G=0): -6.1416 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1853 2.00000
2 -21.7722 2.00000
3 -21.6074 2.00000
4 -21.5744 2.00000
5 -21.5048 2.00000
6 -21.4288 2.00000
7 -21.4215 2.00000
8 -21.3919 2.00000
9 -21.3829 2.00000
10 -21.3819 2.00000
11 -21.3634 2.00000
12 -21.3086 2.00000
13 -21.1753 2.00000
14 -21.1676 2.00000
15 -20.9913 2.00000
16 -20.9496 2.00000
17 -20.9452 2.00000
18 -20.9135 2.00000
19 -20.9019 2.00000
20 -20.8749 2.00000
21 -20.8536 2.00000
22 -20.8309 2.00000
23 -20.7209 2.00000
24 -20.6479 2.00000
25 -20.5590 2.00000
26 -20.4770 2.00000
27 -20.4657 2.00000
28 -20.4250 2.00000
29 -20.3929 2.00000
30 -20.3852 2.00000
31 -20.3793 2.00000
32 -20.3434 2.00000
33 -20.2331 2.00000
34 -20.1911 2.00000
35 -20.1582 2.00000
36 -20.1446 2.00000
37 -20.1017 2.00000
38 -20.0806 2.00000
39 -20.0612 2.00000
40 -20.0034 2.00000
41 -19.9584 2.00000
42 -19.9328 2.00000
43 -19.9263 2.00000
44 -19.8717 2.00000
45 -19.8603 2.00000
46 -19.8316 2.00000
47 -19.8263 2.00000
48 -19.8242 2.00000
49 -19.8103 2.00000
50 -19.7985 2.00000
51 -19.7894 2.00000
52 -19.7886 2.00000
53 -19.7844 2.00000
54 -19.7639 2.00000
55 -19.7519 2.00000
56 -19.7388 2.00000
57 -19.7306 2.00000
58 -19.7254 2.00000
59 -19.7113 2.00000
60 -19.7016 2.00000
61 -19.6951 2.00000
62 -19.6895 2.00000
63 -19.6739 2.00000
64 -19.6452 2.00000
65 -19.6280 2.00000
66 -19.6175 2.00000
67 -19.5642 2.00000
68 -19.4944 2.00000
69 -19.3764 2.00000
70 -18.4169 2.00000
71 -11.6105 2.00000
72 -11.1502 2.00000
73 -11.0195 2.00000
74 -10.8723 2.00000
75 -10.8019 2.00000
76 -10.7849 2.00000
77 -10.7395 2.00000
78 -10.7099 2.00000
79 -10.6749 2.00000
80 -10.4567 2.00000
81 -10.3655 2.00000
82 -10.0496 2.00000
83 -10.0259 2.00000
84 -9.8950 2.00000
85 -9.8568 2.00000
86 -9.8068 2.00000
87 -9.7731 2.00000
88 -9.7476 2.00000
89 -9.6784 2.00000
90 -9.6608 2.00000
91 -9.5437 2.00000
92 -9.2111 2.00000
93 -8.9888 2.00000
94 -8.9822 2.00000
95 -8.8835 2.00000
96 -8.8709 2.00000
97 -8.8034 2.00000
98 -8.7625 2.00000
99 -8.6626 2.00000
100 -8.6484 2.00000
101 -8.6046 2.00000
102 -8.5286 2.00000
103 -8.3432 2.00000
104 -8.3086 2.00000
105 -8.2737 2.00000
106 -8.2184 2.00000
107 -8.1331 2.00000
108 -8.0969 2.00000
109 -8.0776 2.00000
110 -8.0581 2.00000
111 -8.0444 2.00000
112 -7.9898 2.00000
113 -7.9596 2.00000
114 -7.9210 2.00000
115 -7.9106 2.00000
116 -7.8990 2.00000
117 -7.8781 2.00000
118 -7.8345 2.00000
119 -7.8216 2.00000
120 -7.7911 2.00000
121 -7.7290 2.00000
122 -7.7030 2.00000
123 -7.6821 2.00000
124 -7.6647 2.00000
125 -7.6250 2.00000
126 -7.6125 2.00000
127 -7.5653 2.00000
128 -7.5205 2.00000
129 -7.4928 2.00000
130 -7.4644 2.00000
131 -7.4363 2.00000
132 -7.4295 2.00000
133 -7.4176 2.00000
134 -7.3739 2.00000
135 -7.2874 2.00000
136 -7.2660 2.00000
137 -7.1660 2.00000
138 -6.9644 2.00000
139 -6.8404 2.00000
140 -6.6936 2.00000
141 -6.3842 2.00000
142 -6.2555 2.00000
143 -6.0198 2.00000
144 -5.8120 2.00000
145 -5.7757 2.00000
146 -5.7318 2.00000
147 -5.6483 2.00000
148 -5.5672 2.00000
149 -5.5161 2.00000
150 -5.5005 2.00000
151 -5.4883 2.00000
152 -5.4545 2.00000
153 -5.4364 2.00000
154 -5.4168 2.00000
155 -5.3988 2.00000
156 -5.3602 2.00000
157 -5.3495 2.00000
158 -5.3099 2.00000
159 -5.2996 2.00000
160 -5.2374 2.00000
161 -5.2300 2.00000
162 -5.2179 2.00000
163 -5.1844 2.00000
164 -5.1700 2.00000
165 -5.1278 2.00000
166 -5.0936 2.00000
167 -5.0553 2.00000
168 -5.0353 2.00000
169 -4.9973 2.00000
170 -4.9816 2.00000
171 -4.9583 2.00000
172 -4.9369 2.00000
173 -4.9189 2.00000
174 -4.8832 2.00000
175 -4.8545 2.00000
176 -4.8437 2.00000
177 -4.8235 2.00000
178 -4.8004 2.00000
179 -4.7575 2.00000
180 -4.7481 2.00000
181 -4.7219 2.00000
182 -4.7037 2.00000
183 -4.6772 2.00000
184 -4.6602 2.00000
185 -4.6417 2.00000
186 -4.6258 2.00000
187 -4.6180 2.00000
188 -4.5984 2.00000
189 -4.5845 2.00000
190 -4.5341 2.00000
191 -4.5145 2.00000
192 -4.5005 2.00000
193 -4.4794 2.00000
194 -4.4577 2.00000
195 -4.4199 2.00000
196 -4.4037 2.00000
197 -4.3920 2.00000
198 -4.3677 2.00000
199 -4.3138 2.00000
200 -4.3062 2.00000
201 -4.2597 2.00000
202 -4.2424 2.00000
203 -4.2305 2.00000
204 -4.2127 2.00000
205 -4.2074 2.00000
206 -4.1918 2.00000
207 -4.1516 2.00000
208 -4.1367 2.00000
209 -4.1032 2.00000
210 -4.0899 2.00000
211 -4.0805 2.00000
212 -4.0065 2.00000
213 -3.9940 2.00000
214 -3.9551 2.00000
215 -3.9271 2.00000
216 -3.9055 2.00000
217 -3.8961 2.00000
218 -3.8653 2.00000
219 -3.8447 2.00000
220 -3.8052 2.00000
221 -3.7983 2.00000
222 -3.7366 2.00000
223 -3.7212 2.00000
224 -3.7131 2.00000
225 -3.6889 2.00000
226 -3.6770 2.00000
227 -3.6587 2.00000
228 -3.6396 2.00000
229 -3.6053 2.00000
230 -3.5789 2.00000
231 -3.5534 2.00000
232 -3.5306 2.00000
233 -3.5138 2.00000
234 -3.5066 2.00000
235 -3.4844 2.00000
236 -3.4669 2.00000
237 -3.4553 2.00000
238 -3.4430 2.00000
239 -3.4318 2.00000
240 -3.3971 2.00000
241 -3.3726 2.00000
242 -3.3593 2.00000
243 -3.3266 2.00000
244 -3.2950 2.00000
245 -3.2812 2.00000
246 -3.2598 2.00000
247 -3.2317 2.00000
248 -3.2230 2.00000
249 -3.1748 2.00000
250 -3.1543 2.00000
251 -3.1330 2.00000
252 -3.1145 2.00000
253 -3.0847 2.00000
254 -3.0770 2.00000
255 -3.0540 2.00000
256 -3.0408 2.00000
257 -3.0334 2.00000
258 -3.0232 2.00000
259 -3.0005 2.00000
260 -2.9760 2.00000
261 -2.9723 2.00000
262 -2.9511 2.00000
263 -2.9281 2.00000
264 -2.9073 2.00000
265 -2.8468 2.00000
266 -2.8297 2.00000
267 -2.7879 2.00000
268 -2.7656 2.00000
269 -2.7210 2.00000
270 -2.6948 2.00000
271 -2.6554 2.00000
272 -2.6339 2.00000
273 -2.6074 2.00000
274 -2.5583 2.00000
275 -2.5348 2.00000
276 -2.4744 2.00000
277 -2.4494 2.00000
278 -2.3831 2.00001
279 -2.3596 2.00003
280 -1.8670 2.00010
281 2.6761 -0.00000
282 3.0653 -0.00000
283 3.5673 -0.00000
284 3.9202 0.00000
285 4.3383 0.00000
286 4.3596 0.00000
287 4.4560 0.00000
288 4.6005 0.00000
289 4.6336 0.00000
290 4.8223 0.00000
291 4.8955 0.00000
292 5.0086 0.00000
293 5.0648 0.00000
294 5.1948 0.00000
295 5.2503 0.00000
296 5.2842 0.00000
297 5.3384 0.00000
298 5.3910 0.00000
299 5.4560 0.00000
300 5.4852 0.00000
301 5.5480 0.00000
302 5.6462 0.00000
303 5.7648 0.00000
304 5.8119 0.00000
305 5.8995 0.00000
306 5.9529 0.00000
307 6.0063 0.00000
308 6.1011 0.00000
309 6.1472 0.00000
310 6.1833 0.00000
311 6.2022 0.00000
312 6.2441 0.00000
313 6.2630 0.00000
314 6.3358 0.00000
315 6.3513 0.00000
316 6.3719 0.00000
317 6.4320 0.00000
318 6.4486 0.00000
319 6.4897 0.00000
320 6.5190 0.00000
321 6.5492 0.00000
322 6.5730 0.00000
323 6.6017 0.00000
324 6.6305 0.00000
325 6.6882 0.00000
326 6.7179 0.00000
327 6.7561 0.00000
328 6.7812 0.00000
329 6.7990 0.00000
330 6.8416 0.00000
331 6.8676 0.00000
332 6.8713 0.00000
333 6.9048 0.00000
334 6.9219 0.00000
335 6.9663 0.00000
336 7.0189 0.00000
337 7.0461 0.00000
338 7.0628 0.00000
339 7.1355 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1672 2.00000
2 -21.7101 2.00000
3 -21.6742 2.00000
4 -21.6051 2.00000
5 -21.5292 2.00000
6 -21.4614 2.00000
7 -21.4333 2.00000
8 -21.3569 2.00000
9 -21.3383 2.00000
10 -21.3061 2.00000
11 -21.2971 2.00000
12 -21.2794 2.00000
13 -21.2536 2.00000
14 -21.2333 2.00000
15 -21.1891 2.00000
16 -21.0476 2.00000
17 -21.0278 2.00000
18 -20.8955 2.00000
19 -20.8630 2.00000
20 -20.8239 2.00000
21 -20.7694 2.00000
22 -20.6788 2.00000
23 -20.6583 2.00000
24 -20.5953 2.00000
25 -20.5879 2.00000
26 -20.5273 2.00000
27 -20.5114 2.00000
28 -20.4586 2.00000
29 -20.4090 2.00000
30 -20.3493 2.00000
31 -20.2799 2.00000
32 -20.2724 2.00000
33 -20.2389 2.00000
34 -20.2373 2.00000
35 -20.1862 2.00000
36 -20.1122 2.00000
37 -20.0997 2.00000
38 -20.0375 2.00000
39 -20.0142 2.00000
40 -20.0053 2.00000
41 -19.9715 2.00000
42 -19.9424 2.00000
43 -19.9087 2.00000
44 -19.8953 2.00000
45 -19.8591 2.00000
46 -19.8483 2.00000
47 -19.8359 2.00000
48 -19.8289 2.00000
49 -19.8141 2.00000
50 -19.8116 2.00000
51 -19.8048 2.00000
52 -19.7942 2.00000
53 -19.7841 2.00000
54 -19.7688 2.00000
55 -19.7611 2.00000
56 -19.7592 2.00000
57 -19.7472 2.00000
58 -19.7315 2.00000
59 -19.7187 2.00000
60 -19.7137 2.00000
61 -19.7032 2.00000
62 -19.6959 2.00000
63 -19.6531 2.00000
64 -19.6361 2.00000
65 -19.6256 2.00000
66 -19.6150 2.00000
67 -19.5887 2.00000
68 -19.5074 2.00000
69 -19.3753 2.00000
70 -18.4161 2.00000
71 -11.3819 2.00000
72 -11.2814 2.00000
73 -11.0444 2.00000
74 -10.9099 2.00000
75 -10.8860 2.00000
76 -10.6926 2.00000
77 -10.6182 2.00000
78 -10.6023 2.00000
79 -10.4971 2.00000
80 -10.4666 2.00000
81 -10.4432 2.00000
82 -10.4138 2.00000
83 -10.3102 2.00000
84 -10.1979 2.00000
85 -9.8770 2.00000
86 -9.8555 2.00000
87 -9.7849 2.00000
88 -9.6391 2.00000
89 -9.2597 2.00000
90 -9.2448 2.00000
91 -9.2197 2.00000
92 -9.1096 2.00000
93 -9.0826 2.00000
94 -9.0738 2.00000
95 -9.0235 2.00000
96 -9.0106 2.00000
97 -8.9398 2.00000
98 -8.8421 2.00000
99 -8.7885 2.00000
100 -8.7347 2.00000
101 -8.5796 2.00000
102 -8.4227 2.00000
103 -8.4127 2.00000
104 -8.3286 2.00000
105 -8.2456 2.00000
106 -8.1941 2.00000
107 -8.1566 2.00000
108 -8.0979 2.00000
109 -8.0936 2.00000
110 -8.0751 2.00000
111 -8.0379 2.00000
112 -7.9774 2.00000
113 -7.9433 2.00000
114 -7.9255 2.00000
115 -7.9044 2.00000
116 -7.8778 2.00000
117 -7.8398 2.00000
118 -7.8103 2.00000
119 -7.7923 2.00000
120 -7.7305 2.00000
121 -7.7107 2.00000
122 -7.6857 2.00000
123 -7.6778 2.00000
124 -7.6488 2.00000
125 -7.6023 2.00000
126 -7.5898 2.00000
127 -7.5775 2.00000
128 -7.5364 2.00000
129 -7.5108 2.00000
130 -7.4804 2.00000
131 -7.4473 2.00000
132 -7.4312 2.00000
133 -7.4286 2.00000
134 -7.3712 2.00000
135 -7.3483 2.00000
136 -7.3383 2.00000
137 -7.2048 2.00000
138 -6.9252 2.00000
139 -6.8302 2.00000
140 -6.6805 2.00000
141 -6.4153 2.00000
142 -6.2695 2.00000
143 -5.9369 2.00000
144 -5.8043 2.00000
145 -5.7888 2.00000
146 -5.7611 2.00000
147 -5.6414 2.00000
148 -5.5942 2.00000
149 -5.5593 2.00000
150 -5.5173 2.00000
151 -5.4810 2.00000
152 -5.4663 2.00000
153 -5.4424 2.00000
154 -5.4308 2.00000
155 -5.3439 2.00000
156 -5.3245 2.00000
157 -5.2898 2.00000
158 -5.2751 2.00000
159 -5.2567 2.00000
160 -5.2371 2.00000
161 -5.2228 2.00000
162 -5.1826 2.00000
163 -5.1304 2.00000
164 -5.1228 2.00000
165 -5.1095 2.00000
166 -5.1033 2.00000
167 -5.0894 2.00000
168 -5.0739 2.00000
169 -5.0335 2.00000
170 -5.0167 2.00000
171 -5.0023 2.00000
172 -4.9741 2.00000
173 -4.9622 2.00000
174 -4.9341 2.00000
175 -4.9028 2.00000
176 -4.8773 2.00000
177 -4.8513 2.00000
178 -4.7974 2.00000
179 -4.7578 2.00000
180 -4.7456 2.00000
181 -4.7119 2.00000
182 -4.7046 2.00000
183 -4.6820 2.00000
184 -4.6707 2.00000
185 -4.6406 2.00000
186 -4.6233 2.00000
187 -4.6115 2.00000
188 -4.5732 2.00000
189 -4.5436 2.00000
190 -4.5377 2.00000
191 -4.5080 2.00000
192 -4.4879 2.00000
193 -4.4470 2.00000
194 -4.4329 2.00000
195 -4.4004 2.00000
196 -4.3821 2.00000
197 -4.3558 2.00000
198 -4.3292 2.00000
199 -4.2994 2.00000
200 -4.2679 2.00000
201 -4.2596 2.00000
202 -4.2236 2.00000
203 -4.2034 2.00000
204 -4.1971 2.00000
205 -4.1719 2.00000
206 -4.1383 2.00000
207 -4.1265 2.00000
208 -4.1007 2.00000
209 -4.0824 2.00000
210 -4.0709 2.00000
211 -4.0427 2.00000
212 -4.0323 2.00000
213 -4.0204 2.00000
214 -3.9724 2.00000
215 -3.9472 2.00000
216 -3.9176 2.00000
217 -3.8983 2.00000
218 -3.8814 2.00000
219 -3.8697 2.00000
220 -3.8519 2.00000
221 -3.8322 2.00000
222 -3.8141 2.00000
223 -3.7702 2.00000
224 -3.7254 2.00000
225 -3.7033 2.00000
226 -3.6834 2.00000
227 -3.6727 2.00000
228 -3.6604 2.00000
229 -3.6500 2.00000
230 -3.6000 2.00000
231 -3.5873 2.00000
232 -3.5742 2.00000
233 -3.5487 2.00000
234 -3.5386 2.00000
235 -3.5062 2.00000
236 -3.5024 2.00000
237 -3.4773 2.00000
238 -3.4546 2.00000
239 -3.4213 2.00000
240 -3.3544 2.00000
241 -3.3290 2.00000
242 -3.3218 2.00000
243 -3.2807 2.00000
244 -3.2664 2.00000
245 -3.2625 2.00000
246 -3.2329 2.00000
247 -3.1892 2.00000
248 -3.1809 2.00000
249 -3.1573 2.00000
250 -3.1466 2.00000
251 -3.1381 2.00000
252 -3.1192 2.00000
253 -3.1046 2.00000
254 -3.0975 2.00000
255 -3.0674 2.00000
256 -3.0390 2.00000
257 -3.0193 2.00000
258 -2.9998 2.00000
259 -2.9924 2.00000
260 -2.9671 2.00000
261 -2.9465 2.00000
262 -2.9382 2.00000
263 -2.9211 2.00000
264 -2.8880 2.00000
265 -2.8394 2.00000
266 -2.8204 2.00000
267 -2.8163 2.00000
268 -2.7673 2.00000
269 -2.7151 2.00000
270 -2.6974 2.00000
271 -2.6821 2.00000
272 -2.6364 2.00000
273 -2.6182 2.00000
274 -2.5747 2.00000
275 -2.5352 2.00000
276 -2.5194 2.00000
277 -2.4819 2.00000
278 -2.3947 2.00001
279 -2.3533 2.00004
280 -1.8682 2.00261
281 2.9772 -0.00000
282 3.4592 -0.00000
283 3.5699 -0.00000
284 3.6095 -0.00000
285 4.0040 0.00000
286 4.1778 0.00000
287 4.4505 0.00000
288 4.6236 0.00000
289 4.6876 0.00000
290 4.7186 0.00000
291 4.7838 0.00000
292 4.8687 0.00000
293 4.9754 0.00000
294 5.1107 0.00000
295 5.1386 0.00000
296 5.2068 0.00000
297 5.3555 0.00000
298 5.5320 0.00000
299 5.5787 0.00000
300 5.6183 0.00000
301 5.7072 0.00000
302 5.7368 0.00000
303 5.7580 0.00000
304 5.7614 0.00000
305 5.9397 0.00000
306 5.9946 0.00000
307 6.0299 0.00000
308 6.0971 0.00000
309 6.1346 0.00000
310 6.1611 0.00000
311 6.2249 0.00000
312 6.2525 0.00000
313 6.2785 0.00000
314 6.3620 0.00000
315 6.3941 0.00000
316 6.4391 0.00000
317 6.4565 0.00000
318 6.4928 0.00000
319 6.5306 0.00000
320 6.5485 0.00000
321 6.6066 0.00000
322 6.6301 0.00000
323 6.6454 0.00000
324 6.6901 0.00000
325 6.7306 0.00000
326 6.7380 0.00000
327 6.7827 0.00000
328 6.8044 0.00000
329 6.8114 0.00000
330 6.8330 0.00000
331 6.8713 0.00000
332 6.8927 0.00000
333 6.9019 0.00000
334 6.9154 0.00000
335 6.9549 0.00000
336 6.9762 0.00000
337 7.0033 0.00000
338 7.0342 0.00000
339 7.0552 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1713 2.00000
2 -21.7005 2.00000
3 -21.6599 2.00000
4 -21.5958 2.00000
5 -21.5123 2.00000
6 -21.4874 2.00000
7 -21.4607 2.00000
8 -21.3456 2.00000
9 -21.3073 2.00000
10 -21.3034 2.00000
11 -21.2776 2.00000
12 -21.2757 2.00000
13 -21.2541 2.00000
14 -21.2348 2.00000
15 -21.2280 2.00000
16 -21.0863 2.00000
17 -21.0816 2.00000
18 -20.9061 2.00000
19 -20.8833 2.00000
20 -20.7748 2.00000
21 -20.7469 2.00000
22 -20.6649 2.00000
23 -20.6118 2.00000
24 -20.5683 2.00000
25 -20.5484 2.00000
26 -20.5295 2.00000
27 -20.5120 2.00000
28 -20.5024 2.00000
29 -20.4084 2.00000
30 -20.3752 2.00000
31 -20.3369 2.00000
32 -20.2801 2.00000
33 -20.2627 2.00000
34 -20.2403 2.00000
35 -20.1736 2.00000
36 -20.0946 2.00000
37 -20.0792 2.00000
38 -20.0569 2.00000
39 -20.0130 2.00000
40 -19.9928 2.00000
41 -19.9586 2.00000
42 -19.9391 2.00000
43 -19.9016 2.00000
44 -19.8849 2.00000
45 -19.8570 2.00000
46 -19.8435 2.00000
47 -19.8364 2.00000
48 -19.8233 2.00000
49 -19.8197 2.00000
50 -19.8040 2.00000
51 -19.7944 2.00000
52 -19.7853 2.00000
53 -19.7843 2.00000
54 -19.7676 2.00000
55 -19.7562 2.00000
56 -19.7439 2.00000
57 -19.7291 2.00000
58 -19.7115 2.00000
59 -19.7068 2.00000
60 -19.6959 2.00000
61 -19.6880 2.00000
62 -19.6851 2.00000
63 -19.6828 2.00000
64 -19.6683 2.00000
65 -19.6624 2.00000
66 -19.6553 2.00000
67 -19.6150 2.00000
68 -19.5054 2.00000
69 -19.3704 2.00000
70 -18.4168 2.00000
71 -11.4025 2.00000
72 -11.3387 2.00000
73 -11.0870 2.00000
74 -10.9689 2.00000
75 -10.7261 2.00000
76 -10.6287 2.00000
77 -10.5310 2.00000
78 -10.5230 2.00000
79 -10.5089 2.00000
80 -10.4689 2.00000
81 -10.4554 2.00000
82 -10.4151 2.00000
83 -10.3652 2.00000
84 -10.2246 2.00000
85 -9.9951 2.00000
86 -9.9693 2.00000
87 -9.6859 2.00000
88 -9.6037 2.00000
89 -9.2646 2.00000
90 -9.1967 2.00000
91 -9.1544 2.00000
92 -9.1379 2.00000
93 -9.0988 2.00000
94 -9.0826 2.00000
95 -9.0599 2.00000
96 -9.0401 2.00000
97 -8.9262 2.00000
98 -8.7705 2.00000
99 -8.6644 2.00000
100 -8.5491 2.00000
101 -8.5074 2.00000
102 -8.4822 2.00000
103 -8.4475 2.00000
104 -8.4198 2.00000
105 -8.3171 2.00000
106 -8.3104 2.00000
107 -8.2573 2.00000
108 -8.2157 2.00000
109 -8.1379 2.00000
110 -8.0539 2.00000
111 -8.0392 2.00000
112 -8.0084 2.00000
113 -7.9418 2.00000
114 -7.9004 2.00000
115 -7.8943 2.00000
116 -7.8492 2.00000
117 -7.8340 2.00000
118 -7.8118 2.00000
119 -7.7913 2.00000
120 -7.7633 2.00000
121 -7.7209 2.00000
122 -7.6887 2.00000
123 -7.6609 2.00000
124 -7.6188 2.00000
125 -7.6131 2.00000
126 -7.6080 2.00000
127 -7.5734 2.00000
128 -7.5308 2.00000
129 -7.5164 2.00000
130 -7.5087 2.00000
131 -7.4869 2.00000
132 -7.4547 2.00000
133 -7.3914 2.00000
134 -7.3685 2.00000
135 -7.3451 2.00000
136 -7.2799 2.00000
137 -7.1782 2.00000
138 -6.9621 2.00000
139 -6.8330 2.00000
140 -6.6993 2.00000
141 -6.3780 2.00000
142 -6.2607 2.00000
143 -5.9714 2.00000
144 -5.7911 2.00000
145 -5.7006 2.00000
146 -5.5880 2.00000
147 -5.5829 2.00000
148 -5.5670 2.00000
149 -5.5363 2.00000
150 -5.5202 2.00000
151 -5.4860 2.00000
152 -5.4684 2.00000
153 -5.4314 2.00000
154 -5.4088 2.00000
155 -5.3965 2.00000
156 -5.3812 2.00000
157 -5.3693 2.00000
158 -5.3144 2.00000
159 -5.2653 2.00000
160 -5.2141 2.00000
161 -5.1889 2.00000
162 -5.1838 2.00000
163 -5.1344 2.00000
164 -5.1269 2.00000
165 -5.1111 2.00000
166 -5.0853 2.00000
167 -5.0641 2.00000
168 -5.0385 2.00000
169 -5.0113 2.00000
170 -5.0099 2.00000
171 -4.9798 2.00000
172 -4.9654 2.00000
173 -4.9488 2.00000
174 -4.9031 2.00000
175 -4.8830 2.00000
176 -4.8530 2.00000
177 -4.8438 2.00000
178 -4.8061 2.00000
179 -4.7939 2.00000
180 -4.7769 2.00000
181 -4.7696 2.00000
182 -4.7240 2.00000
183 -4.7079 2.00000
184 -4.6814 2.00000
185 -4.6735 2.00000
186 -4.6412 2.00000
187 -4.6254 2.00000
188 -4.5841 2.00000
189 -4.5612 2.00000
190 -4.5374 2.00000
191 -4.5205 2.00000
192 -4.4955 2.00000
193 -4.4753 2.00000
194 -4.4498 2.00000
195 -4.4285 2.00000
196 -4.4197 2.00000
197 -4.3856 2.00000
198 -4.3264 2.00000
199 -4.2798 2.00000
200 -4.2585 2.00000
201 -4.2298 2.00000
202 -4.2139 2.00000
203 -4.2021 2.00000
204 -4.1971 2.00000
205 -4.1533 2.00000
206 -4.1476 2.00000
207 -4.1110 2.00000
208 -4.0943 2.00000
209 -4.0815 2.00000
210 -4.0644 2.00000
211 -4.0311 2.00000
212 -4.0083 2.00000
213 -3.9956 2.00000
214 -3.9854 2.00000
215 -3.9535 2.00000
216 -3.9468 2.00000
217 -3.9233 2.00000
218 -3.9007 2.00000
219 -3.8697 2.00000
220 -3.8573 2.00000
221 -3.8138 2.00000
222 -3.7796 2.00000
223 -3.7651 2.00000
224 -3.7506 2.00000
225 -3.7283 2.00000
226 -3.6815 2.00000
227 -3.6620 2.00000
228 -3.6468 2.00000
229 -3.6219 2.00000
230 -3.5980 2.00000
231 -3.5730 2.00000
232 -3.5532 2.00000
233 -3.5374 2.00000
234 -3.5142 2.00000
235 -3.4796 2.00000
236 -3.4552 2.00000
237 -3.4275 2.00000
238 -3.4191 2.00000
239 -3.4040 2.00000
240 -3.3550 2.00000
241 -3.3015 2.00000
242 -3.2926 2.00000
243 -3.2891 2.00000
244 -3.2754 2.00000
245 -3.2710 2.00000
246 -3.2527 2.00000
247 -3.2291 2.00000
248 -3.2153 2.00000
249 -3.1944 2.00000
250 -3.1622 2.00000
251 -3.1493 2.00000
252 -3.1459 2.00000
253 -3.1239 2.00000
254 -3.0922 2.00000
255 -3.0817 2.00000
256 -3.0503 2.00000
257 -3.0370 2.00000
258 -3.0006 2.00000
259 -2.9833 2.00000
260 -2.9755 2.00000
261 -2.9525 2.00000
262 -2.9506 2.00000
263 -2.9288 2.00000
264 -2.8965 2.00000
265 -2.8862 2.00000
266 -2.8396 2.00000
267 -2.8078 2.00000
268 -2.7321 2.00000
269 -2.7089 2.00000
270 -2.6944 2.00000
271 -2.6870 2.00000
272 -2.6653 2.00000
273 -2.6158 2.00000
274 -2.5739 2.00000
275 -2.5225 2.00000
276 -2.4942 2.00000
277 -2.4507 2.00000
278 -2.4044 2.00001
279 -2.3717 2.00002
280 -1.8656 1.99693
281 3.1770 -0.00000
282 3.2983 -0.00000
283 3.5363 -0.00000
284 3.5706 -0.00000
285 4.0346 0.00000
286 4.1703 0.00000
287 4.2867 0.00000
288 4.5962 0.00000
289 4.6328 0.00000
290 4.6830 0.00000
291 4.7917 0.00000
292 4.8521 0.00000
293 4.9522 0.00000
294 5.1577 0.00000
295 5.2661 0.00000
296 5.3514 0.00000
297 5.4832 0.00000
298 5.5812 0.00000
299 5.5955 0.00000
300 5.6332 0.00000
301 5.6975 0.00000
302 5.7519 0.00000
303 5.7584 0.00000
304 5.8143 0.00000
305 5.8333 0.00000
306 5.8862 0.00000
307 5.9776 0.00000
308 6.0238 0.00000
309 6.1173 0.00000
310 6.1494 0.00000
311 6.1948 0.00000
312 6.2701 0.00000
313 6.3014 0.00000
314 6.3567 0.00000
315 6.4032 0.00000
316 6.4165 0.00000
317 6.4522 0.00000
318 6.4654 0.00000
319 6.5056 0.00000
320 6.5193 0.00000
321 6.5597 0.00000
322 6.5907 0.00000
323 6.6150 0.00000
324 6.6513 0.00000
325 6.6689 0.00000
326 6.7371 0.00000
327 6.7914 0.00000
328 6.8051 0.00000
329 6.8370 0.00000
330 6.8735 0.00000
331 6.8909 0.00000
332 6.9228 0.00000
333 6.9351 0.00000
334 6.9595 0.00000
335 7.0255 0.00000
336 7.0358 0.00000
337 7.0557 0.00000
338 7.0933 0.00000
339 7.1295 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1547 2.00000
2 -21.6591 2.00000
3 -21.5956 2.00000
4 -21.5776 2.00000
5 -21.5382 2.00000
6 -21.5019 2.00000
7 -21.4823 2.00000
8 -21.4475 2.00000
9 -21.4401 2.00000
10 -21.3750 2.00000
11 -21.3388 2.00000
12 -21.2562 2.00000
13 -21.2400 2.00000
14 -21.1679 2.00000
15 -21.1204 2.00000
16 -21.0564 2.00000
17 -20.9833 2.00000
18 -20.9160 2.00000
19 -20.9018 2.00000
20 -20.8232 2.00000
21 -20.7721 2.00000
22 -20.7232 2.00000
23 -20.6903 2.00000
24 -20.5908 2.00000
25 -20.5690 2.00000
26 -20.5265 2.00000
27 -20.4228 2.00000
28 -20.3910 2.00000
29 -20.3813 2.00000
30 -20.3533 2.00000
31 -20.2958 2.00000
32 -20.2414 2.00000
33 -20.2017 2.00000
34 -20.1665 2.00000
35 -20.1361 2.00000
36 -20.1042 2.00000
37 -20.0900 2.00000
38 -20.0767 2.00000
39 -20.0679 2.00000
40 -20.0260 2.00000
41 -19.9724 2.00000
42 -19.9560 2.00000
43 -19.9010 2.00000
44 -19.8850 2.00000
45 -19.8596 2.00000
46 -19.8498 2.00000
47 -19.8438 2.00000
48 -19.8276 2.00000
49 -19.8163 2.00000
50 -19.8072 2.00000
51 -19.8054 2.00000
52 -19.7974 2.00000
53 -19.7886 2.00000
54 -19.7647 2.00000
55 -19.7603 2.00000
56 -19.7533 2.00000
57 -19.7446 2.00000
58 -19.7367 2.00000
59 -19.7277 2.00000
60 -19.6986 2.00000
61 -19.6944 2.00000
62 -19.6803 2.00000
63 -19.6717 2.00000
64 -19.6694 2.00000
65 -19.6513 2.00000
66 -19.6408 2.00000
67 -19.6286 2.00000
68 -19.5300 2.00000
69 -19.3678 2.00000
70 -18.4161 2.00000
71 -11.2085 2.00000
72 -11.1025 2.00000
73 -11.0424 2.00000
74 -10.9979 2.00000
75 -10.9699 2.00000
76 -10.7838 2.00000
77 -10.7201 2.00000
78 -10.6757 2.00000
79 -10.6016 2.00000
80 -10.5635 2.00000
81 -10.3954 2.00000
82 -10.2731 2.00000
83 -10.2223 2.00000
84 -10.2057 2.00000
85 -9.8743 2.00000
86 -9.7796 2.00000
87 -9.7479 2.00000
88 -9.6382 2.00000
89 -9.4006 2.00000
90 -9.3457 2.00000
91 -9.2671 2.00000
92 -9.1592 2.00000
93 -9.0173 2.00000
94 -8.9948 2.00000
95 -8.9743 2.00000
96 -8.8626 2.00000
97 -8.8132 2.00000
98 -8.7032 2.00000
99 -8.6926 2.00000
100 -8.6288 2.00000
101 -8.5968 2.00000
102 -8.5171 2.00000
103 -8.4923 2.00000
104 -8.4106 2.00000
105 -8.3859 2.00000
106 -8.3707 2.00000
107 -8.2739 2.00000
108 -8.2279 2.00000
109 -8.1930 2.00000
110 -8.0268 2.00000
111 -7.9953 2.00000
112 -7.9835 2.00000
113 -7.9580 2.00000
114 -7.8494 2.00000
115 -7.8393 2.00000
116 -7.8210 2.00000
117 -7.7984 2.00000
118 -7.7710 2.00000
119 -7.7645 2.00000
120 -7.7399 2.00000
121 -7.7225 2.00000
122 -7.6983 2.00000
123 -7.6774 2.00000
124 -7.6474 2.00000
125 -7.6436 2.00000
126 -7.6087 2.00000
127 -7.5801 2.00000
128 -7.5617 2.00000
129 -7.5387 2.00000
130 -7.4957 2.00000
131 -7.4829 2.00000
132 -7.4425 2.00000
133 -7.4097 2.00000
134 -7.3994 2.00000
135 -7.3678 2.00000
136 -7.3022 2.00000
137 -7.2047 2.00000
138 -6.9059 2.00000
139 -6.8380 2.00000
140 -6.6958 2.00000
141 -6.4134 2.00000
142 -6.2718 2.00000
143 -5.8971 2.00000
144 -5.7963 2.00000
145 -5.6550 2.00000
146 -5.6357 2.00000
147 -5.6251 2.00000
148 -5.5873 2.00000
149 -5.5736 2.00000
150 -5.5047 2.00000
151 -5.4685 2.00000
152 -5.4446 2.00000
153 -5.4143 2.00000
154 -5.3914 2.00000
155 -5.3686 2.00000
156 -5.3617 2.00000
157 -5.3301 2.00000
158 -5.2678 2.00000
159 -5.2418 2.00000
160 -5.2341 2.00000
161 -5.2290 2.00000
162 -5.1875 2.00000
163 -5.1673 2.00000
164 -5.1432 2.00000
165 -5.1221 2.00000
166 -5.1004 2.00000
167 -5.0861 2.00000
168 -5.0705 2.00000
169 -5.0236 2.00000
170 -5.0164 2.00000
171 -4.9957 2.00000
172 -4.9557 2.00000
173 -4.9410 2.00000
174 -4.8820 2.00000
175 -4.8692 2.00000
176 -4.8541 2.00000
177 -4.8268 2.00000
178 -4.8108 2.00000
179 -4.8047 2.00000
180 -4.7773 2.00000
181 -4.7415 2.00000
182 -4.7379 2.00000
183 -4.7149 2.00000
184 -4.7021 2.00000
185 -4.6916 2.00000
186 -4.6584 2.00000
187 -4.6460 2.00000
188 -4.6087 2.00000
189 -4.5723 2.00000
190 -4.5440 2.00000
191 -4.5023 2.00000
192 -4.4867 2.00000
193 -4.4650 2.00000
194 -4.4461 2.00000
195 -4.3811 2.00000
196 -4.3583 2.00000
197 -4.3304 2.00000
198 -4.2998 2.00000
199 -4.2693 2.00000
200 -4.2438 2.00000
201 -4.2041 2.00000
202 -4.1830 2.00000
203 -4.1797 2.00000
204 -4.1669 2.00000
205 -4.1468 2.00000
206 -4.1402 2.00000
207 -4.1258 2.00000
208 -4.1005 2.00000
209 -4.0749 2.00000
210 -4.0460 2.00000
211 -4.0318 2.00000
212 -4.0289 2.00000
213 -3.9641 2.00000
214 -3.9548 2.00000
215 -3.9373 2.00000
216 -3.9286 2.00000
217 -3.8914 2.00000
218 -3.8854 2.00000
219 -3.8658 2.00000
220 -3.8559 2.00000
221 -3.8332 2.00000
222 -3.8201 2.00000
223 -3.7922 2.00000
224 -3.7874 2.00000
225 -3.7683 2.00000
226 -3.7317 2.00000
227 -3.7040 2.00000
228 -3.7017 2.00000
229 -3.6728 2.00000
230 -3.6409 2.00000
231 -3.5941 2.00000
232 -3.5765 2.00000
233 -3.5517 2.00000
234 -3.5318 2.00000
235 -3.5050 2.00000
236 -3.4819 2.00000
237 -3.4485 2.00000
238 -3.4064 2.00000
239 -3.3798 2.00000
240 -3.3703 2.00000
241 -3.3575 2.00000
242 -3.3122 2.00000
243 -3.2946 2.00000
244 -3.2669 2.00000
245 -3.2516 2.00000
246 -3.2429 2.00000
247 -3.2277 2.00000
248 -3.1899 2.00000
249 -3.1381 2.00000
250 -3.1204 2.00000
251 -3.1164 2.00000
252 -3.1032 2.00000
253 -3.0828 2.00000
254 -3.0633 2.00000
255 -3.0569 2.00000
256 -3.0331 2.00000
257 -3.0247 2.00000
258 -3.0135 2.00000
259 -2.9825 2.00000
260 -2.9695 2.00000
261 -2.9543 2.00000
262 -2.9439 2.00000
263 -2.9158 2.00000
264 -2.8833 2.00000
265 -2.8539 2.00000
266 -2.8346 2.00000
267 -2.8166 2.00000
268 -2.7835 2.00000
269 -2.7501 2.00000
270 -2.7020 2.00000
271 -2.6748 2.00000
272 -2.6316 2.00000
273 -2.6145 2.00000
274 -2.5859 2.00000
275 -2.5616 2.00000
276 -2.5460 2.00000
277 -2.4864 2.00000
278 -2.4074 2.00001
279 -2.3674 2.00002
280 -1.8671 2.00020
281 3.4020 -0.00000
282 3.5201 -0.00000
283 3.8564 0.00000
284 3.9497 0.00000
285 3.9600 0.00000
286 3.9806 0.00000
287 4.0206 0.00000
288 4.2692 0.00000
289 4.5184 0.00000
290 4.5436 0.00000
291 4.6768 0.00000
292 4.6939 0.00000
293 4.9246 0.00000
294 4.9542 0.00000
295 5.1574 0.00000
296 5.1815 0.00000
297 5.2586 0.00000
298 5.2900 0.00000
299 5.4678 0.00000
300 5.5665 0.00000
301 5.6176 0.00000
302 5.7443 0.00000
303 5.8935 0.00000
304 5.9263 0.00000
305 6.0081 0.00000
306 6.1168 0.00000
307 6.1278 0.00000
308 6.1987 0.00000
309 6.2670 0.00000
310 6.2782 0.00000
311 6.3397 0.00000
312 6.3756 0.00000
313 6.3771 0.00000
314 6.4093 0.00000
315 6.4757 0.00000
316 6.4842 0.00000
317 6.5707 0.00000
318 6.5776 0.00000
319 6.5946 0.00000
320 6.6140 0.00000
321 6.6343 0.00000
322 6.6903 0.00000
323 6.7093 0.00000
324 6.7202 0.00000
325 6.7712 0.00000
326 6.7879 0.00000
327 6.8079 0.00000
328 6.8275 0.00000
329 6.8527 0.00000
330 6.8760 0.00000
331 6.9101 0.00000
332 6.9251 0.00000
333 6.9395 0.00000
334 6.9635 0.00000
335 6.9901 0.00000
336 7.0122 0.00000
337 7.0451 0.00000
338 7.0600 0.00000
339 7.0960 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
19.197 26.788 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.788 37.387 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.003 -0.005 7.984 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.011 0.072 -0.082 -0.007 -0.031
-7.076 3.880 -0.119 -0.006 -0.040 0.047 0.003 0.018
0.201 -0.119 5.978 0.057 -0.116 -1.968 -0.015 0.045
0.011 -0.006 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.072 -0.040 -0.116 0.021 5.971 0.045 -0.009 -1.963
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.003 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.031 0.018 0.045 -0.009 -1.963 -0.017 0.003 0.665
------------------------ 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 57553.98552 57723.34907-69167.12984 16.82424 295.51590 -189.81485
Hartree 67661.62354 67418.19093-56974.40759 30.72731 309.55220 -98.52860
E(xc) -2609.80362 -2607.80204 -2609.49912 0.80524 -0.04724 -0.42373
Local ************************118243.13589 -24.81013 -611.40096 250.62234
n-local -802.15551 -792.47432 -777.34061 -9.29856 -2.38064 -1.62408
augment 336.88602 330.25438 328.73505 -0.09696 0.46008 2.64438
Kinetic 10556.50109 10450.85985 10424.33650 -4.40694 5.43165 39.66678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2660689 -29.3909354 -48.5725205 9.7442048 -2.8690023 2.5422457
in kB -13.1559834 -21.1685754 -34.9839516 7.0181820 -2.0663749 1.8310312
external PRESSURE = -23.1028368 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
-----------------------------------------------------------------------------------------------
0.424E+01 0.105E+02 0.741E+02 -.381E+01 -.976E+01 -.738E+02 -.443E+00 -.710E+00 -.948E-01 -.464E-04 -.659E-04 0.294E-04
0.225E+01 0.764E+01 0.232E+03 -.239E+01 -.742E+01 -.231E+03 0.780E-01 -.269E+00 -.378E+00 -.351E-04 -.587E-04 0.213E-03
0.390E+02 0.529E+02 -.457E+03 -.389E+02 -.541E+02 0.457E+03 -.790E-01 0.121E+01 -.300E-01 0.168E-04 -.315E-04 0.339E-03
0.218E+01 -.924E+01 0.508E+03 -.250E+01 0.119E+02 -.510E+03 0.320E+00 -.268E+01 0.140E+01 -.286E-04 -.411E-04 0.238E-03
0.157E+02 -.190E+01 -.750E+02 -.131E+02 0.275E+01 0.757E+02 -.272E+01 -.482E+00 -.118E+01 -.108E-03 -.675E-04 -.286E-04
0.814E+01 0.258E+00 0.376E+03 -.796E+01 -.896E-01 -.376E+03 -.188E+00 -.156E+00 0.229E+00 -.748E-04 -.775E-04 0.388E-03
-.122E+02 0.384E+01 -.220E+03 0.611E+01 -.161E+01 0.221E+03 0.607E+01 -.225E+01 -.112E+01 -.715E-05 -.138E-03 0.102E-03
-.248E+00 0.503E+00 0.754E+02 0.158E+00 -.632E+00 -.751E+02 -.148E-02 -.559E-01 -.142E-01 -.597E-04 0.499E-04 0.310E-04
-.387E+00 0.579E+01 0.228E+03 0.295E+00 -.543E+01 -.228E+03 0.888E-01 -.359E+00 -.306E+00 -.130E-04 0.403E-04 0.217E-03
0.516E+01 -.498E+02 -.461E+03 -.792E+01 0.509E+02 0.461E+03 0.306E+01 -.852E+00 0.996E+00 -.287E-04 0.328E-04 0.415E-03
0.297E+01 -.144E+02 0.510E+03 -.321E+01 0.170E+02 -.511E+03 0.243E+00 -.261E+01 0.155E+01 -.247E-04 0.220E-03 0.913E-04
0.111E+02 0.341E+01 -.100E+03 -.104E+02 -.368E+01 0.996E+02 -.445E+00 0.157E+00 0.496E+00 -.173E-03 0.678E-04 0.243E-04
0.661E+01 -.216E+01 0.374E+03 -.655E+01 0.216E+01 -.374E+03 -.807E-01 -.273E-01 0.309E+00 -.854E-04 0.820E-04 0.337E-03
0.178E+01 0.138E+02 -.273E+03 -.690E+00 -.139E+02 0.274E+03 -.114E+01 0.136E+00 -.929E+00 0.210E-04 0.149E-03 0.103E-03
-.341E+01 -.199E+01 0.814E+02 0.347E+01 0.153E+01 -.816E+02 -.315E-01 0.406E+00 0.172E+00 0.750E-04 -.858E-04 0.826E-04
-.641E+01 0.629E+01 0.228E+03 0.641E+01 -.599E+01 -.228E+03 0.740E-01 -.322E+00 0.175E+00 0.552E-05 -.323E-04 0.252E-03
-.468E+02 0.889E+02 -.483E+03 0.438E+02 -.852E+02 0.481E+03 0.307E+01 -.355E+01 0.220E+01 -.207E-04 -.292E-04 0.337E-03
-.571E+01 -.445E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.440E+00 -.278E+01 0.152E+01 -.456E-04 -.567E-04 0.393E-03
0.262E+01 -.166E+02 -.664E+02 -.316E+01 0.178E+02 0.662E+02 0.303E+00 -.315E+00 0.603E-01 0.113E-03 -.670E-04 -.581E-04
-.124E+01 0.666E+00 0.381E+03 0.128E+01 -.662E+00 -.381E+03 -.103E-01 0.296E-01 -.396E+00 0.651E-04 -.922E-04 0.392E-03
-.713E+01 -.221E+02 -.223E+03 0.100E+02 0.221E+02 0.222E+03 -.296E+01 0.556E-01 0.138E+01 0.130E-04 -.122E-03 0.130E-03
-.280E+01 -.809E+01 0.750E+02 0.261E+01 0.715E+01 -.745E+02 0.119E+00 0.881E+00 -.286E+00 0.770E-04 0.111E-03 0.643E-04
0.714E-01 0.460E+01 0.233E+03 0.287E+00 -.437E+01 -.233E+03 -.314E+00 -.198E+00 0.182E+00 -.200E-05 0.534E-04 0.262E-03
-.170E+02 -.821E+02 -.463E+03 0.144E+02 0.836E+02 0.468E+03 0.253E+01 -.161E+01 -.474E+01 0.528E-04 0.168E-03 0.428E-03
-.646E+01 -.670E+01 0.513E+03 0.593E+01 0.949E+01 -.514E+03 0.572E+00 -.278E+01 0.153E+01 -.299E-04 0.232E-03 0.295E-03
-.353E+01 0.309E+01 -.103E+03 0.243E+01 -.459E+01 0.102E+03 0.145E+01 0.846E+00 0.238E+01 0.149E-03 0.420E-04 -.137E-04
-.263E+01 -.641E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.217E+00 0.373E+00 -.127E+00 0.666E-04 0.888E-04 0.361E-03
-.227E+02 0.219E+02 -.280E+03 0.199E+02 -.218E+02 0.279E+03 0.275E+01 -.120E+00 0.930E+00 -.201E-04 0.788E-04 0.674E-04
-.326E+02 0.252E+02 -.544E+03 0.370E+02 -.249E+02 0.541E+03 -.447E+01 -.322E+00 0.291E+01 -.178E-04 -.126E-03 0.504E-03
0.747E+01 0.666E+02 -.566E+03 -.967E+01 -.650E+02 0.563E+03 0.222E+01 -.165E+01 0.298E+01 0.103E-03 -.170E-03 0.474E-03
0.763E+02 -.464E+02 -.570E+03 -.672E+02 0.438E+02 0.572E+03 -.106E+02 0.396E+01 0.740E+00 0.130E-03 -.155E-03 0.456E-03
0.761E+02 -.479E+02 0.903E+03 -.959E+02 0.409E+02 -.929E+03 0.198E+02 0.690E+01 0.255E+02 0.513E-04 0.119E-04 -.246E-03
0.511E+02 -.265E+02 -.113E+03 -.614E+02 0.387E+02 0.126E+03 0.102E+02 -.121E+02 -.131E+02 -.206E-03 -.689E-04 -.796E-06
0.108E+03 0.531E+01 0.458E+03 -.132E+03 -.704E+01 -.458E+03 0.240E+02 0.176E+01 -.412E+00 -.920E-04 -.104E-03 0.427E-03
0.735E+02 0.951E+02 -.345E+03 -.801E+02 -.106E+03 0.326E+03 0.663E+01 0.108E+02 0.188E+02 -.566E-04 -.232E-03 0.207E-03
-.383E+02 0.794E+02 0.863E+03 0.317E+02 -.108E+03 -.849E+03 0.655E+01 0.291E+02 -.146E+02 -.681E-04 -.383E-03 -.670E-04
-.635E+02 -.291E+02 0.700E+02 0.819E+02 0.386E+02 -.789E+02 -.184E+02 -.968E+01 0.875E+01 -.799E-04 -.146E-03 -.142E-03
-.858E+02 0.661E+01 0.448E+03 0.107E+03 -.918E+01 -.448E+03 -.211E+02 0.248E+01 -.216E+00 -.321E-04 -.429E-04 0.534E-03
0.498E+01 -.291E+02 -.645E+03 0.415E+01 0.159E+02 0.663E+03 -.909E+01 0.136E+02 -.174E+02 0.253E-04 -.148E-03 0.508E-03
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.421E+01 -.149E-03 -.209E-03 0.645E-03
0.617E+02 -.607E+01 -.978E+02 -.758E+02 0.280E+01 0.821E+02 0.136E+02 0.260E+01 0.170E+02 0.111E-03 -.152E-03 -.142E-03
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.173E+01 -.212E+02 -.459E+01 -.116E-03 -.754E-04 0.593E-03
0.440E+02 -.759E+02 -.327E+03 -.497E+02 0.918E+02 0.343E+03 0.582E+01 -.158E+02 -.166E+02 -.179E-03 -.852E-04 0.712E-04
-.218E+02 0.971E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.915E+01 -.168E-04 -.902E-04 0.839E-04
0.743E+02 0.885E+02 -.859E+03 -.776E+02 -.720E+02 0.889E+03 0.336E+01 -.165E+02 -.303E+02 -.214E-03 0.467E-04 0.516E-03
-.257E+02 -.456E+02 0.304E+03 0.322E+02 0.588E+02 -.314E+03 -.655E+01 -.131E+02 0.105E+02 -.498E-04 -.910E-04 0.168E-03
-.696E+02 0.122E+03 -.925E+03 0.737E+02 -.129E+03 0.947E+03 -.410E+01 0.685E+01 -.221E+02 -.480E-04 -.915E-04 0.676E-03
0.893E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.913E+03 0.262E+02 0.447E+01 0.203E+02 0.155E-03 -.136E-04 0.365E-03
0.721E+02 -.441E+02 -.680E+02 -.876E+02 0.533E+02 0.773E+02 0.153E+02 -.903E+01 -.971E+01 -.209E-03 0.680E-04 -.778E-04
0.103E+03 -.217E+00 0.456E+03 -.127E+03 -.124E+01 -.456E+03 0.241E+02 0.153E+01 -.591E+00 -.961E-04 0.137E-03 0.425E-03
-.807E+02 0.533E+01 -.427E+03 0.985E+02 -.203E+02 0.413E+03 -.178E+02 0.147E+02 0.142E+02 0.875E-04 0.196E-03 0.172E-03
-.463E+02 0.852E+02 0.862E+03 0.405E+02 -.114E+03 -.846E+03 0.584E+01 0.288E+02 -.160E+02 -.830E-04 0.480E-03 -.180E-04
-.514E+02 -.407E+02 0.610E+02 0.659E+02 0.513E+02 -.719E+02 -.146E+02 -.105E+02 0.109E+02 -.136E-03 0.186E-03 -.322E-04
-.893E+02 0.380E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.167E+01 -.359E+00 -.358E-04 0.667E-05 0.470E-03
-.684E+02 0.782E+02 -.706E+03 0.882E+02 -.874E+02 0.723E+03 -.198E+02 0.911E+01 -.172E+02 0.165E-03 0.114E-03 0.465E-03
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.226E+01 0.232E+02 0.231E+01 -.146E-03 0.186E-03 0.603E-03
0.433E+02 0.260E+02 -.142E+03 -.543E+02 -.300E+02 0.125E+03 0.114E+02 0.421E+01 0.168E+02 0.138E-03 0.131E-03 -.976E-04
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.161E+01 -.211E+02 -.393E+01 -.145E-03 0.122E-03 0.406E-03
0.559E+02 0.372E+01 -.402E+03 -.675E+02 -.105E+01 0.419E+03 0.115E+02 -.267E+01 -.173E+02 -.208E-03 0.160E-03 0.276E-04
-.358E+02 0.772E+02 0.132E+03 0.452E+02 -.964E+02 -.118E+03 -.936E+01 0.191E+02 -.133E+02 0.942E-05 0.185E-04 0.538E-04
-.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.109E+02 -.104E+02 0.158E+02 -.257E-04 0.101E-03 0.199E-03
-.128E+03 -.889E+02 -.914E+03 0.141E+03 0.965E+02 0.935E+03 -.131E+02 -.755E+01 -.213E+02 -.137E-04 -.109E-03 0.733E-03
0.690E+02 -.475E+02 0.910E+03 -.903E+02 0.408E+02 -.934E+03 0.214E+02 0.664E+01 0.247E+02 -.136E-03 0.706E-04 0.982E-04
0.541E+02 -.190E+02 -.118E+03 -.672E+02 0.328E+02 0.133E+03 0.132E+02 -.138E+02 -.146E+02 0.174E-03 -.841E-04 -.267E-04
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.120E+02 0.834E-04 -.114E-03 0.536E-03
-.139E+02 0.112E+03 -.338E+03 0.352E+01 -.127E+03 0.319E+03 0.104E+02 0.148E+02 0.189E+02 0.981E-04 -.244E-03 0.242E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.168E+02 0.140E-03 -.336E-03 0.159E-03
-.772E+02 -.458E+02 0.116E+03 0.953E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 0.140E-03 -.110E-03 -.709E-04
-.326E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.713E+01 0.123E+02 -.158E+02 0.505E-04 -.851E-04 0.453E-03
-.674E+02 -.105E+03 -.484E+03 0.758E+02 0.129E+03 0.479E+03 -.839E+01 -.242E+02 0.518E+01 -.822E-04 -.133E-03 0.431E-03
-.635E-01 0.700E+02 0.697E+03 0.488E+00 -.868E+02 -.700E+03 -.347E+00 0.168E+02 0.352E+01 0.149E-03 -.217E-03 0.514E-03
0.708E+01 0.607E+02 -.124E+03 -.112E+02 -.764E+02 0.110E+03 0.529E+01 0.154E+02 0.122E+02 -.207E-03 -.197E-03 0.314E-04
0.557E+01 -.824E+02 0.643E+03 -.839E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.504E+01 0.111E-03 -.119E-03 0.760E-03
-.214E+01 -.146E+03 -.321E+03 -.503E+01 0.167E+03 0.335E+03 0.716E+01 -.209E+02 -.141E+02 0.217E-03 -.676E-04 0.448E-04
-.307E+02 0.589E+02 0.148E+03 0.359E+02 -.740E+02 -.136E+03 -.524E+01 0.152E+02 -.120E+02 0.356E-04 -.782E-04 0.203E-03
0.213E+02 0.221E+03 -.891E+03 -.275E+02 -.246E+03 0.906E+03 0.628E+01 0.244E+02 -.146E+02 0.150E-03 -.159E-03 0.645E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.337E+01 -.163E+02 0.888E+01 0.561E-04 -.814E-04 0.208E-03
0.827E+02 0.116E+03 -.993E+03 -.958E+02 -.118E+03 0.102E+04 0.129E+02 0.214E+01 -.291E+02 0.738E-04 -.101E-03 0.845E-03
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.222E+02 0.590E+01 0.238E+02 -.140E-03 -.116E-03 0.606E-03
0.453E+02 -.573E+02 -.112E+03 -.565E+02 0.696E+02 0.127E+03 0.110E+02 -.121E+02 -.155E+02 0.170E-03 0.854E-04 -.115E-03
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 0.774E-04 0.132E-03 0.553E-03
0.439E+01 0.371E+01 -.490E+03 -.491E+01 -.185E+02 0.479E+03 0.523E+00 0.148E+02 0.107E+02 -.258E-04 0.222E-03 0.283E-03
-.548E+02 0.821E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 0.129E-03 0.485E-03 0.314E-03
-.601E+02 -.361E+02 0.815E+02 0.752E+02 0.481E+02 -.944E+02 -.151E+02 -.119E+02 0.128E+02 0.140E-03 0.167E-03 0.252E-04
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 0.713E-04 0.466E-04 0.427E-03
-.110E+03 0.601E+02 -.643E+03 0.129E+03 -.677E+02 0.651E+03 -.190E+02 0.767E+01 -.762E+01 -.153E-03 0.678E-04 0.286E-03
0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.642E+02 -.706E+03 0.147E+00 0.150E+02 0.372E+01 0.141E-03 0.206E-03 0.412E-03
0.464E+02 0.643E+02 -.178E+03 -.601E+02 -.777E+02 0.162E+03 0.129E+02 0.136E+02 0.174E+02 -.195E-03 0.134E-03 0.324E-04
0.124E+01 -.921E+02 0.656E+03 -.341E+01 0.113E+03 -.652E+03 0.208E+01 -.205E+02 -.405E+01 0.140E-03 0.139E-03 0.579E-03
0.283E+02 0.179E+02 -.388E+03 -.385E+02 -.114E+02 0.400E+03 0.101E+02 -.658E+01 -.123E+02 0.230E-03 0.907E-04 0.128E-03
-.358E+02 0.230E+02 0.128E+03 0.455E+02 -.304E+02 -.113E+03 -.972E+01 0.741E+01 -.145E+02 0.272E-04 0.677E-04 0.197E-03
0.877E+02 -.105E+03 -.645E+03 -.104E+03 0.104E+03 0.623E+03 0.153E+02 0.173E+01 0.214E+02 0.225E-03 0.443E-04 0.605E-03
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.314E+03 -.567E+01 -.131E+02 0.112E+02 0.513E-04 0.106E-03 0.227E-03
0.385E+02 -.120E+03 -.851E+03 -.163E+02 0.103E+03 0.854E+03 -.231E+02 0.188E+02 -.325E+01 0.581E-04 0.256E-04 0.827E-03
0.747E+02 0.877E+02 -.929E+03 -.775E+02 -.932E+02 0.945E+03 0.240E+01 0.621E+01 -.161E+02 0.132E-03 -.261E-03 0.883E-03
0.162E+02 -.223E+02 -.506E+03 -.372E+02 0.486E+02 0.499E+03 0.210E+02 -.263E+02 0.648E+01 0.227E-03 -.230E-03 0.390E-03
-.749E+02 -.168E+03 -.948E+03 0.102E+03 0.161E+03 0.974E+03 -.272E+02 0.643E+01 -.268E+02 -.118E-03 0.169E-03 0.441E-03
-.117E+03 0.706E+01 -.923E+03 0.140E+03 0.237E+02 0.934E+03 -.228E+02 -.308E+02 -.108E+02 -.175E-03 -.126E-03 0.101E-02
0.757E+02 -.145E+03 -.684E+03 -.874E+02 0.168E+03 0.658E+03 0.116E+02 -.229E+02 0.264E+02 -.274E-03 0.674E-04 0.563E-03
-.989E+02 0.902E+02 -.930E+03 0.930E+02 -.124E+03 0.941E+03 0.657E+01 0.340E+02 -.105E+02 0.258E-03 -.348E-03 0.504E-03
0.117E+03 -.122E+03 -.825E+03 -.140E+03 0.140E+03 0.811E+03 0.267E+02 -.209E+02 0.151E+02 -.250E-04 -.287E-03 0.231E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.272E-04 -.117E-03 -.344E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.246E-04 -.751E-04 -.563E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.358E-04 -.466E-04 0.463E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.315E-04 0.960E-04 -.459E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.338E-04 -.106E-03 0.101E-04
-.409E+02 -.153E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.484E-04 -.741E-04 -.511E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.328E+00 -.485E-04 -.677E-04 0.841E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.471E-04 0.962E-04 -.300E-04
-.277E+02 0.389E+02 -.270E+02 0.331E+02 -.422E+02 0.223E+02 -.532E+01 0.327E+01 0.473E+01 0.541E-04 -.477E-04 0.343E-04
0.451E+02 0.542E+02 -.947E+02 -.509E+02 -.589E+02 0.913E+02 0.576E+01 0.463E+01 0.340E+01 -.273E-04 0.246E-04 0.691E-04
0.485E+02 -.745E+02 -.146E+03 -.535E+02 0.811E+02 0.145E+03 0.500E+01 -.659E+01 0.521E+00 0.694E-04 -.684E-04 0.779E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.222E+01 0.779E+01 -.290E+00 -.357E-04 0.288E-04 0.149E-03
0.251E+02 -.429E+01 -.193E+03 -.296E+02 0.174E+01 0.200E+03 0.437E+01 0.258E+01 -.634E+01 -.273E-04 -.940E-05 0.109E-03
-.791E+02 -.461E+02 -.166E+03 0.854E+02 0.509E+02 0.167E+03 -.660E+01 -.472E+01 -.174E+01 -.297E-04 -.103E-03 0.159E-04
-.117E+02 0.550E+01 -.175E+03 0.125E+02 -.602E+01 0.177E+03 -.197E+01 0.133E+01 -.511E+01 0.366E-05 -.647E-04 -.598E-04
0.357E+02 -.733E+02 -.191E+03 -.365E+02 0.754E+02 0.193E+03 0.159E+01 -.408E+01 -.474E+01 0.875E-05 -.194E-04 0.843E-04
-----------------------------------------------------------------------------------------------
-.827E+02 -.889E+02 0.447E+02 -.156E-12 0.000E+00 -.796E-12 0.827E+02 0.889E+02 -.446E+02 0.338E-03 -.180E-02 0.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.010308 0.072256 0.175525
3.58959 1.21708 7.20073 -0.065225 -0.054583 0.024447
2.96384 0.86968 14.27457 -0.014186 0.022538 0.053093
0.92656 3.88259 3.51145 -0.010048 -0.029563 0.057674
0.85831 3.73111 10.84176 -0.160099 0.370225 -0.498552
3.37277 3.62283 5.36114 -0.002928 0.012440 0.007234
3.32263 3.40846 12.58288 -0.009488 -0.025177 -0.007887
1.20356 6.15965 8.95365 -0.092058 -0.184601 0.276977
3.64701 6.09212 7.18926 -0.003504 0.003203 0.126536
3.11184 5.81876 14.40804 0.299471 0.280754 0.810676
1.05408 8.74028 3.43899 0.002673 0.006944 0.056508
0.80825 8.54511 10.86511 0.273049 -0.109189 -0.002501
3.45220 8.50379 5.35799 -0.013573 -0.030253 0.001523
3.31693 8.19268 12.62366 -0.049175 0.096510 -0.017959
6.03615 1.69686 9.06506 0.028827 -0.047373 -0.105706
8.42030 0.97298 7.22532 0.068338 -0.018059 -0.006948
7.91975 1.18568 14.44428 -0.004486 0.089820 0.090858
5.76205 3.60490 3.48479 0.046510 -0.014021 0.090371
5.79472 4.14746 10.80471 -0.235959 0.819556 -0.157775
8.20043 3.39586 5.38124 0.029222 0.034305 0.005046
8.11555 3.44559 12.56081 -0.077364 -0.016155 0.041149
6.10805 6.62384 9.02796 -0.066916 -0.061150 0.199423
8.48264 5.90085 7.15209 0.043912 0.030857 0.103862
7.95806 6.40715 15.28624 -0.051403 -0.138977 0.058332
5.83325 8.48218 3.46283 0.040483 0.003064 0.094796
5.69748 9.02149 10.85720 0.340790 -0.656921 0.674341
8.29882 8.29484 5.30974 0.006986 0.007125 -0.008085
8.14391 8.34351 12.77042 -0.015030 0.044079 0.018843
9.40045 3.78493 15.24103 -0.105632 -0.006738 -0.006569
5.30825 2.09885 15.28608 0.017406 -0.003890 -0.013832
5.97523 4.77434 16.80458 -1.481227 1.282843 2.078197
0.64439 0.17696 2.42622 -0.012378 -0.005427 -0.014232
0.74100 0.30869 10.27768 -0.128194 0.036181 -0.132513
2.88448 2.37469 6.29324 -0.001516 0.031773 -0.009136
2.98616 1.83359 12.95059 0.004416 0.014524 -0.026029
1.45151 2.64674 2.52576 0.005558 0.028956 -0.022428
1.46876 2.72366 9.72716 -0.021604 -0.154985 -0.125183
4.02164 4.79926 6.28100 0.019013 -0.096188 -0.047547
3.45394 4.29508 13.94924 0.039261 0.432055 0.365056
4.47974 3.03892 4.31776 0.042703 -0.019448 -0.035553
4.31661 3.68215 11.26569 -0.475037 -0.664532 1.328446
2.11706 4.27240 4.55941 -0.054258 0.020778 -0.025696
1.87551 3.95652 12.05076 0.017708 0.025370 -0.009337
2.55190 0.71329 8.35220 0.046016 -0.003163 -0.059161
1.47185 0.72834 14.92247 0.015665 0.005513 0.004196
0.08341 1.43866 7.87971 -0.047695 0.021956 -0.074630
8.73151 2.25173 15.40809 -0.008830 0.039269 -0.005878
0.44175 5.09899 2.57529 -0.010177 -0.000371 -0.007870
0.63773 5.16482 10.10864 -0.219779 0.137720 -0.410071
2.95125 7.26048 6.28911 -0.016742 0.069218 -0.050466
3.65344 6.70357 13.13222 0.021356 -0.205822 0.202626
1.56248 7.45987 2.50371 0.003851 -0.015507 -0.018063
1.35048 7.61258 9.66019 -0.030375 0.086253 -0.005017
4.05657 9.69745 6.29069 0.020616 -0.050710 -0.023089
3.62945 9.19088 13.86939 0.009063 -0.010889 -0.010071
4.59099 7.91576 4.35308 0.037934 0.002378 -0.017524
4.23281 8.50859 11.33557 0.403331 0.236658 -0.465473
2.22236 9.13945 4.50719 -0.040927 0.021807 -0.019838
1.76918 8.45185 12.17638 0.018909 -0.006716 0.000274
2.64685 5.65476 8.40204 0.064718 0.023062 -0.102063
0.22681 6.28753 7.66557 -0.027492 0.055284 -0.102974
9.08821 5.30649 15.86614 0.019769 -0.002513 0.071013
5.38392 9.65427 2.45359 0.010971 -0.012898 -0.024231
5.55520 0.81078 10.34841 0.094937 -0.032211 0.185842
7.91224 1.92803 6.01403 -0.026762 0.044392 -0.004480
7.61630 1.95138 13.02145 0.022081 -0.000617 -0.028972
6.28554 2.33641 2.54176 -0.010507 0.012209 -0.022087
6.36658 3.19261 9.61539 0.070453 -0.077181 0.130864
8.51294 4.36385 6.64820 -0.006193 -0.110612 -0.078838
8.92158 4.18799 13.73484 0.009909 0.017891 -0.048780
9.44878 3.23774 4.36018 0.077907 -0.025577 -0.043002
9.16950 3.21020 11.41731 1.176897 -0.300347 -1.845926
6.92645 3.97821 4.56292 -0.070459 0.018299 -0.031956
6.82733 4.25708 12.05794 -0.012602 0.012878 -0.040609
7.34095 0.97883 8.43504 -0.067460 0.022519 0.029553
6.51042 0.93584 15.25952 0.020633 -0.039812 -0.012876
4.89956 1.84076 7.92183 0.038727 0.007224 0.031571
3.84708 1.44514 15.53652 -0.182071 -0.149666 -0.055167
5.34721 4.79373 2.48188 -0.006429 0.008632 -0.047227
5.67529 5.67096 10.26805 -0.170957 0.066121 -0.367927
7.99725 6.80777 5.89551 -0.032969 0.054492 -0.040192
8.04835 7.00641 13.74121 0.008368 0.020420 -0.088370
6.32564 7.19929 2.52386 0.005215 0.002315 -0.021537
6.26555 8.12359 9.63228 0.000758 0.088291 -0.111482
8.61515 9.23336 6.60173 0.012084 -0.051950 -0.028050
8.62960 9.53368 13.90186 0.005153 -0.018409 -0.023089
9.54610 8.16156 4.28925 0.081741 -0.021953 -0.029651
9.07397 8.10290 11.39116 -0.801244 0.224545 1.760803
7.02883 8.89158 4.49465 -0.082570 0.048858 -0.049136
6.70604 8.85180 12.16886 -0.013259 -0.002053 -0.031904
7.51065 6.08997 8.43386 0.001089 -0.016373 -0.054545
6.56686 5.56086 15.48520 -0.488433 0.229879 -0.062861
5.01577 6.66898 7.83504 -0.025166 0.015562 -0.094338
3.88678 6.03262 15.88465 -0.853876 1.185667 0.276465
5.52927 3.24707 16.38326 -0.439376 0.729374 0.145516
5.30353 2.68574 13.75043 0.003562 0.025896 -0.130176
8.09647 7.61626 16.37931 0.031804 0.082052 0.058606
1.17768 3.55767 15.74770 0.088143 -0.015094 0.006918
1.57248 6.33150 14.58754 -0.094350 -0.017594 -0.092454
7.21551 4.32957 17.77929 0.622576 -0.041250 0.622367
4.89050 5.77786 18.03550 3.166019 -2.709373 1.066202
0.95210 1.12076 2.52247 0.001780 -0.017822 -0.005378
1.89314 2.93082 1.70904 0.006951 -0.016148 0.008744
0.88183 5.99330 2.57623 0.008019 0.004149 0.000396
1.99364 7.70856 1.66965 -0.000551 -0.010973 0.023871
5.71907 0.84666 2.54068 0.004195 -0.013756 -0.020363
6.66177 2.60193 1.68657 0.003336 -0.011994 0.012513
5.72170 5.71592 2.54705 0.013947 0.014722 0.000009
6.71525 7.45201 1.67072 0.007793 -0.015829 0.019180
5.98291 2.26182 13.18125 0.009030 -0.007427 -0.009933
0.79366 0.17209 14.49070 -0.003328 -0.003895 -0.002240
7.49930 8.37810 16.28975 0.002061 -0.001043 0.018293
1.42535 2.60914 15.76868 0.013593 -0.005895 -0.000424
1.06695 6.00579 15.35741 -0.035998 0.022505 0.018335
7.97340 4.90712 17.97060 -0.230346 0.104511 -0.090178
5.28989 5.50748 18.99867 -1.124572 0.813276 -3.075717
3.59378 6.71158 16.62207 0.735809 -1.961278 -2.073315
-----------------------------------------------------------------------------------
total drift: 0.019746 -0.000324 0.077684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.4659874647 eV
energy without entropy= -845.4776051053 energy(sigma->0) = -845.46986001
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.474 2.009
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.961 0.477 2.062
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.975 0.508 2.102
14 0.627 0.998 0.527 2.153
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 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
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 0.618 0.938 0.463 2.019
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.599 0.893 0.434 1.926
29 0.622 0.951 0.469 2.042
30 0.628 0.983 0.503 2.114
31 0.609 0.872 0.403 1.884
32 1.238 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 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 2.994 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.250
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 2.958 0.006 4.200
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 1.239 2.987 0.006 4.233
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 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 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 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.239 2.971 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.239 2.921 0.008 4.167
95 1.229 2.998 0.005 4.232
96 1.247 2.981 0.011 4.238
97 1.243 2.957 0.011 4.211
98 1.247 2.956 0.011 4.214
99 1.244 2.963 0.010 4.218
100 1.243 2.963 0.010 4.217
101 1.268 2.790 0.007 4.065
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.152 0.006 0.000 0.159
116 0.132 0.003 0.000 0.136
117 0.130 0.004 0.000 0.134
--------------------------------------------------
tot 108.10 239.03 16.03 363.15
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1061.719
User time (sec): 876.121
System time (sec): 185.597
Elapsed time (sec): 1061.703
Maximum memory used (kb): 943392.
Average memory used (kb): N/A
Minor page faults: 316738
Major page faults: 0
Voluntary context switches: 22251