iterations/neb0_image01_iter63_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 17:38:48
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 92 1.63 94 1.63 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.63 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.554 0.758- 115 0.97 31 1.64
101 0.364 0.693 0.800- 116 0.98 117 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.452 0.646 0.801- 101 0.98
117 0.346 0.694 0.759- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301900730 0.087631790 0.608303770
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346005620 0.344006970 0.535995000
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331675860 0.588635160 0.618324610
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347866790 0.837759680 0.539363600
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814916480 0.121302920 0.616690770
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840358040 0.353116260 0.535892840
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818236060 0.654340430 0.649432580
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843424650 0.855299400 0.544406980
0.965593790 0.385804500 0.651270790
0.543803200 0.215450300 0.647150630
0.566213510 0.514375760 0.692577130
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297035880 0.185617100 0.551488780
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360753550 0.435274340 0.594470020
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200307140 0.407310590 0.512969050
0.268303470 0.069554680 0.356021960
0.151423280 0.068405750 0.637496670
0.014977020 0.143995640 0.335854020
0.896889610 0.229506060 0.658732240
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384039560 0.688647560 0.566428140
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377628420 0.945377060 0.590900580
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188853430 0.858900730 0.519229440
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917460730 0.533798390 0.679902040
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786331680 0.201375720 0.556212000
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926900090 0.427085530 0.585671180
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707452590 0.435198060 0.514250960
0.759774050 0.096805540 0.359557990
0.667806040 0.097811710 0.649898140
0.509230030 0.185260820 0.337651730
0.393246530 0.152521260 0.661047310
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845355930 0.717662020 0.584737150
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888119990 0.978285620 0.593466200
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694690900 0.905284380 0.519020190
0.777189760 0.621330640 0.359507640
0.669431630 0.578935820 0.644630030
0.521155360 0.680751250 0.333947090
0.418363490 0.586657320 0.679188280
0.572878040 0.346067410 0.688173290
0.538475670 0.259081510 0.578934790
0.826599710 0.774897470 0.697905300
0.121775710 0.366716910 0.674117680
0.177363680 0.644065570 0.632748960
0.608580380 0.554407460 0.758256050
0.364234580 0.693492610 0.799882250
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.616094230 0.223137430 0.556569140
0.080904050 0.011331080 0.619665540
0.766968580 0.854309420 0.694372720
0.151078190 0.270786710 0.676555700
0.133827940 0.608869290 0.667213070
0.703382950 0.540504310 0.769759870
0.452463210 0.645702440 0.801227330
0.345691780 0.694142590 0.758537540
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30190073 0.08763179 0.60830377
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34600562 0.34400697 0.53599500
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33167586 0.58863516 0.61832461
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34786679 0.83775968 0.53936360
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81491648 0.12130292 0.61669077
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84035804 0.35311626 0.53589284
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81823606 0.65434043 0.64943258
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84342465 0.85529940 0.54440698
0.96559379 0.38580450 0.65127079
0.54380320 0.21545030 0.64715063
0.56621351 0.51437576 0.69257713
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29703588 0.18561710 0.55148878
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36075355 0.43527434 0.59447002
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030714 0.40731059 0.51296905
0.26830347 0.06955468 0.35602196
0.15142328 0.06840575 0.63749667
0.01497702 0.14399564 0.33585402
0.89688961 0.22950606 0.65873224
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38403956 0.68864756 0.56642814
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37762842 0.94537706 0.59090058
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18885343 0.85890073 0.51922944
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91746073 0.53379839 0.67990204
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78633168 0.20137572 0.55621200
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92690009 0.42708553 0.58567118
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70745259 0.43519806 0.51425096
0.75977405 0.09680554 0.35955799
0.66780604 0.09781171 0.64989814
0.50923003 0.18526082 0.33765173
0.39324653 0.15252126 0.66104731
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84535593 0.71766202 0.58473715
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88811999 0.97828562 0.59346620
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69469090 0.90528438 0.51902019
0.77718976 0.62133064 0.35950764
0.66943163 0.57893582 0.64463003
0.52115536 0.68075125 0.33394709
0.41836349 0.58665732 0.67918828
0.57287804 0.34606741 0.68817329
0.53847567 0.25908151 0.57893479
0.82659971 0.77489747 0.69790530
0.12177571 0.36671691 0.67411768
0.17736368 0.64406557 0.63274896
0.60858038 0.55440746 0.75825605
0.36423458 0.69349261 0.79988225
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61609423 0.22313743 0.55656914
0.08090405 0.01133108 0.61966554
0.76696858 0.85430942 0.69437272
0.15107819 0.27078671 0.67655570
0.13382794 0.60886929 0.66721307
0.70338295 0.54050431 0.76975987
0.45246321 0.64570244 0.80122733
0.34569178 0.69414259 0.75853754
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94181732 0.85391220 14.25114607
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37158948 3.35211400 12.55711934
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23195572 5.73584936 14.48591110
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38972532 8.16339841 12.63603782
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94080695 1.18201447 14.44763402
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18871766 3.44087783 12.55472597
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97315400 6.37610254 15.21469867
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21859969 8.33431105 12.75419252
9.40905488 3.75940251 15.25776366
5.29899240 2.09941667 15.16123787
5.51736563 5.01224201 16.22547538
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89441267 1.80871242 12.92010266
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51529803 4.24145246 13.92705340
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95185687 3.96896473 12.01767475
2.61443487 0.67776306 8.34076855
1.47551690 0.66656752 14.93506799
0.14594088 1.40313959 7.86828051
8.73957936 2.23638049 15.43256812
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74220437 6.71040219 13.27009721
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67973217 9.21205659 13.84342970
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84024826 8.36940356 12.16434117
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94003094 5.20150233 15.92852742
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66226752 1.96226946 13.03075675
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03201108 4.16165807 13.72091699
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89364442 4.24070916 12.04770693
7.40348147 0.94330416 8.42360953
6.50731575 0.95310860 15.22560566
4.96210037 1.80524071 7.91039668
3.83192003 1.48621596 15.48680484
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23741870 6.99312837 13.69903483
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65412538 9.53272813 13.90353622
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76929043 8.82138069 12.15943892
7.57318572 6.05444458 8.42242995
6.52315602 5.64133589 15.10218606
5.07830460 6.63345802 7.82360556
4.07666772 5.71657666 15.91180568
5.58230694 3.37219158 16.12230362
5.24707924 2.52457314 13.56309900
8.05465209 7.55084891 16.35030204
1.18662149 3.57340692 15.79301329
1.72828845 6.27598102 14.82384016
5.93020197 5.40232370 17.76418010
3.54921830 6.75761391 18.73938539
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00341933 2.17432252 13.03912371
0.78835495 0.11041367 14.51732598
7.47358727 8.32466437 16.26754188
1.47215423 2.63863235 15.85013044
1.30406227 5.93301720 15.63125430
6.85398855 5.26684696 18.03368791
4.40894631 6.29193120 18.77089749
3.36853133 6.76394752 17.77077476
--------------------------------------------------------------------------------------------------------
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 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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 1356
Maximum index for augmentation-charges 1353 (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) : 0.4231848E+04 (-0.2386353E+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 = 45958.05184550
-Hartree energ DENC = -76063.53299186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81644371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00777989
eigenvalues EBANDS = -1935.53931637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.84811750 eV
energy without entropy = 4231.85589738 energy(sigma->0) = 4231.85071079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662466E+04 (-0.4559506E+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 = 45958.05184550
-Hartree energ DENC = -76063.53299186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81644371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02195985
eigenvalues EBANDS = -6598.03467477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.61750116 eV
energy without entropy = -430.63946101 energy(sigma->0) = -430.62482111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128504E+03 (-0.5106306E+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 = 45958.05184550
-Hartree energ DENC = -76063.53299186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81644371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01179870
eigenvalues EBANDS = -7110.87489154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46787908 eV
energy without entropy = -943.47967778 energy(sigma->0) = -943.47181198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221961E+02 (-0.1217476E+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 = 45958.05184550
-Hartree energ DENC = -76063.53299186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81644371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176508
eigenvalues EBANDS = -7123.09446383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68748499 eV
energy without entropy = -955.69925007 energy(sigma->0) = -955.69140669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3955380E+00 (-0.3950096E+00)
number of electron 559.9999922 magnetization
augmentation part 51.8829436 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -76063.53299186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81644371
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175818
eigenvalues EBANDS = -7123.48999490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.08302296 eV
energy without entropy = -956.09478114 energy(sigma->0) = -956.08694235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080348E+03 (-0.4709118E+02)
number of electron 559.9999934 magnetization
augmentation part 42.2391339 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77368.47734356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78214174
PAW double counting = 45917.93342239 -45521.29635667
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.77066664
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04819044 eV
energy without entropy = -848.05978625 energy(sigma->0) = -848.05205571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4635735E+00 (-0.1438602E+01)
number of electron 559.9999935 magnetization
augmentation part 41.5609861 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77576.65081265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93247510
PAW double counting = 65582.59715290 -65185.62541086
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.61863378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58461695 eV
energy without entropy = -847.59621279 energy(sigma->0) = -847.58848223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3370085E+00 (-0.9609796E-01)
number of electron 559.9999935 magnetization
augmentation part 41.7744982 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00
rms(prec ) = 0.60962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0863 1.0863 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77673.85056060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91236539
PAW double counting = 75645.08385237 -75248.16644770
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.00743020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24760841 eV
energy without entropy = -847.25920425 energy(sigma->0) = -847.25147369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4591873E-01 (-0.4108074E-01)
number of electron 559.9999935 magnetization
augmentation part 41.6994797 magnetization
Broyden mixing:
rms(total) = 0.85616E-01 rms(broyden)= 0.85572E-01
rms(prec ) = 0.96195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.5226 1.0367 1.0367 1.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77797.95357763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82065238
PAW double counting = 83478.24804338 -83081.90352722
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.19389292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20168968 eV
energy without entropy = -847.21328552 energy(sigma->0) = -847.20555496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6497364E-02 (-0.7011188E-02)
number of electron 559.9999935 magnetization
augmentation part 41.6568142 magnetization
Broyden mixing:
rms(total) = 0.59048E-01 rms(broyden)= 0.59019E-01
rms(prec ) = 0.67300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5557 1.6617 1.0259 1.0259 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77821.14974009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37665047
PAW double counting = 83051.15654470 -82654.77581645
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.59643801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20818704 eV
energy without entropy = -847.21978289 energy(sigma->0) = -847.21205233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1372247E-03 (-0.6428095E-03)
number of electron 559.9999935 magnetization
augmentation part 41.6701183 magnetization
Broyden mixing:
rms(total) = 0.33124E-01 rms(broyden)= 0.33121E-01
rms(prec ) = 0.42031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.5012 2.2710 1.0293 1.0293 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77831.96981522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48135554
PAW double counting = 82835.65976857 -82439.19691235
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.96305870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20804982 eV
energy without entropy = -847.21964566 energy(sigma->0) = -847.21191510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1507056E-02 (-0.7029027E-03)
number of electron 559.9999935 magnetization
augmentation part 41.6707188 magnetization
Broyden mixing:
rms(total) = 0.11655E-01 rms(broyden)= 0.11643E-01
rms(prec ) = 0.20710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
2.9654 2.5197 1.1496 1.1496 0.9059 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77849.10276596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62229696
PAW double counting = 82511.07577637 -82114.54519834
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.04027824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20955688 eV
energy without entropy = -847.22115272 energy(sigma->0) = -847.21342216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3440244E-02 (-0.4390770E-03)
number of electron 559.9999935 magnetization
augmentation part 41.6758367 magnetization
Broyden mixing:
rms(total) = 0.13460E-01 rms(broyden)= 0.13454E-01
rms(prec ) = 0.17552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.1357 2.5399 1.1446 1.1446 1.1489 1.1489 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77861.64192939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69275937
PAW double counting = 82417.84877813 -82021.27087454
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.62234302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21299712 eV
energy without entropy = -847.22459296 energy(sigma->0) = -847.21686240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3974958E-02 (-0.2762187E-03)
number of electron 559.9999935 magnetization
augmentation part 41.6749703 magnetization
Broyden mixing:
rms(total) = 0.93789E-02 rms(broyden)= 0.93707E-02
rms(prec ) = 0.12247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
3.5055 2.4364 2.2503 1.1412 1.1412 0.8964 1.0306 1.0207 1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77868.80877701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71884442
PAW double counting = 82466.96528728 -82070.38802723
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.48491187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21697208 eV
energy without entropy = -847.22856792 energy(sigma->0) = -847.22083736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4954009E-02 (-0.1250705E-03)
number of electron 559.9999935 magnetization
augmentation part 41.6729715 magnetization
Broyden mixing:
rms(total) = 0.36822E-02 rms(broyden)= 0.36760E-02
rms(prec ) = 0.54056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
4.8607 2.7782 2.4843 1.0792 1.0792 1.0874 1.0874 0.9259 0.9259 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77877.49994939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75274172
PAW double counting = 82567.85502420 -82171.28576467
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.82459028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22192609 eV
energy without entropy = -847.23352193 energy(sigma->0) = -847.22579137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2156383E-02 (-0.3966338E-04)
number of electron 559.9999935 magnetization
augmentation part 41.6716936 magnetization
Broyden mixing:
rms(total) = 0.36938E-02 rms(broyden)= 0.36925E-02
rms(prec ) = 0.43487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.3431 2.8268 2.4693 1.0216 1.0216 1.2027 1.0223 1.0223 1.1155 0.9579
0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77881.49410839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75729854
PAW double counting = 82581.27356248 -82184.70828690
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.83316053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22408247 eV
energy without entropy = -847.23567832 energy(sigma->0) = -847.22794775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1033087E-02 (-0.1986304E-04)
number of electron 559.9999935 magnetization
augmentation part 41.6719025 magnetization
Broyden mixing:
rms(total) = 0.25318E-02 rms(broyden)= 0.25302E-02
rms(prec ) = 0.29992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
5.6610 2.8281 2.4575 1.3407 1.3407 1.2655 1.0547 1.0547 0.8759 0.8759
0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77882.53214953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75220614
PAW double counting = 82565.66349037 -82169.09875637
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.79051850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22511556 eV
energy without entropy = -847.23671140 energy(sigma->0) = -847.22898084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7280496E-03 (-0.2744757E-05)
number of electron 559.9999935 magnetization
augmentation part 41.6721404 magnetization
Broyden mixing:
rms(total) = 0.13534E-02 rms(broyden)= 0.13532E-02
rms(prec ) = 0.17225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
6.9191 3.2502 2.5435 2.4767 0.9661 0.9661 1.1733 1.1733 1.0469 1.0469
0.8644 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77883.21311351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74914369
PAW double counting = 82555.12867827 -82158.56479560
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.10636880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22584361 eV
energy without entropy = -847.23743945 energy(sigma->0) = -847.22970889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5591950E-03 (-0.4220896E-05)
number of electron 559.9999935 magnetization
augmentation part 41.6724860 magnetization
Broyden mixing:
rms(total) = 0.73366E-03 rms(broyden)= 0.73291E-03
rms(prec ) = 0.87575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.1024 3.4180 2.6106 2.4812 1.2467 1.2467 0.9855 0.9855 1.0280 1.0280
0.8677 0.8677 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77883.92514708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74643008
PAW double counting = 82547.89518126 -82151.33206211
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.39141729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22640280 eV
energy without entropy = -847.23799865 energy(sigma->0) = -847.23026808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9211936E-04 (-0.3229256E-05)
number of electron 559.9999935 magnetization
augmentation part 41.6721943 magnetization
Broyden mixing:
rms(total) = 0.68913E-03 rms(broyden)= 0.68797E-03
rms(prec ) = 0.76475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8164
7.3400 3.5373 2.7972 2.4779 1.2527 1.2527 0.9810 0.9810 1.1250 1.1250
0.9195 0.9195 0.9408 0.7979 0.7979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77884.05495936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74932801
PAW double counting = 82549.67708937 -82153.11372121
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.26484407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22649492 eV
energy without entropy = -847.23809077 energy(sigma->0) = -847.23036020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3290679E-04 (-0.3337689E-06)
number of electron 559.9999935 magnetization
augmentation part 41.6723502 magnetization
Broyden mixing:
rms(total) = 0.59204E-03 rms(broyden)= 0.59200E-03
rms(prec ) = 0.64124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
7.3940 3.7395 2.8069 2.4483 1.6061 1.2557 1.2557 1.0504 1.0504 0.8624
0.9053 0.9053 0.9771 0.9771 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77884.09970753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74895581
PAW double counting = 82548.98647520 -82152.42204981
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.22081383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22652783 eV
energy without entropy = -847.23812367 energy(sigma->0) = -847.23039311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2024094E-04 (-0.2065458E-06)
number of electron 559.9999935 magnetization
augmentation part 41.6723848 magnetization
Broyden mixing:
rms(total) = 0.27478E-03 rms(broyden)= 0.27467E-03
rms(prec ) = 0.31089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.8141 4.6811 2.9282 2.4972 2.2137 1.2454 1.2454 0.9857 0.9857 0.9685
0.9685 1.0124 1.0124 1.0238 1.0238 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77884.14108909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74955197
PAW double counting = 82551.20365584 -82154.63870544
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.18057368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22654807 eV
energy without entropy = -847.23814391 energy(sigma->0) = -847.23041335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8997464E-05 (-0.1635459E-06)
number of electron 559.9999935 magnetization
augmentation part 41.6723848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45958.05184550
-Hartree energ DENC = -77884.20608298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75020401
PAW double counting = 82551.69041426 -82155.12517722
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.11652748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22655707 eV
energy without entropy = -847.23815291 energy(sigma->0) = -847.23042235
--------------------------------------------------------------------------------------------------------
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 -90.3112 2 -90.2982 3 -90.2516 4 -89.9465 5 -90.0573
6 -90.2157 7 -90.4193 8 -90.1693 9 -90.2358 10 -90.2155
11 -89.9172 12 -90.4429 13 -90.2024 14 -90.3711 15 -90.4592
16 -90.2795 17 -91.1985 18 -89.9631 19 -90.4013 20 -90.1873
21 -90.4762 22 -90.2404 23 -90.1664 24 -90.6523 25 -89.9404
26 -90.5908 27 -90.1805 28 -91.1903 29 -90.7823 30 -90.7176
31 -90.5077 32 -75.4316 33 -76.3286 34 -76.1479 35 -76.0032
36 -76.4470 37 -76.1213 38 -76.1382 39 -75.9607 40 -76.0558
41 -76.2325 42 -76.0632 43 -75.7019 44 -76.1959 45 -76.3148
46 -76.1970 47 -76.7584 48 -75.4611 49 -75.9597 50 -76.0969
51 -76.2006 52 -76.4110 53 -76.1911 54 -76.1558 55 -76.2297
56 -76.0424 57 -76.3565 58 -76.0422 59 -76.3627 60 -76.1116
61 -76.0635 62 -76.5015 63 -75.4639 64 -76.5205 65 -76.1302
66 -76.9444 67 -76.5030 68 -76.4328 69 -76.1119 70 -76.6045
71 -76.0658 72 -76.3703 73 -76.0510 74 -76.5532 75 -76.2735
76 -76.8068 77 -76.2904 78 -76.4075 79 -75.4911 80 -76.1096
81 -76.0828 82 -76.5188 83 -76.4836 84 -76.2459 85 -76.1561
86 -76.9537 87 -76.0404 88 -76.5320 89 -76.0326 90 -76.4892
91 -76.1751 92 -76.3018 93 -76.1853 94 -76.3204 95 -76.6282
96 -76.6117 97 -76.2934 98 -76.4022 99 -76.0689 100 -76.4598
101 -74.6884 102 -38.9193 103 -40.6560 104 -38.9547 105 -40.6036
106 -38.9373 107 -40.7090 108 -38.9663 109 -40.6860 110 -40.4972
111 -40.3170 112 -40.5628 113 -40.2904 114 -40.1752 115 -40.6982
116 -38.5693 117 -38.6040
E-fermi : -1.1928 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4572 2.00000
2 -21.8836 2.00000
3 -21.8695 2.00000
4 -21.7393 2.00000
5 -21.6405 2.00000
6 -21.6173 2.00000
7 -21.5633 2.00000
8 -21.4786 2.00000
9 -21.4568 2.00000
10 -21.4075 2.00000
11 -21.3840 2.00000
12 -21.3605 2.00000
13 -21.3003 2.00000
14 -21.2435 2.00000
15 -21.1342 2.00000
16 -21.1069 2.00000
17 -21.0993 2.00000
18 -21.0816 2.00000
19 -21.0472 2.00000
20 -21.0163 2.00000
21 -20.9546 2.00000
22 -20.8832 2.00000
23 -20.8734 2.00000
24 -20.7876 2.00000
25 -20.7736 2.00000
26 -20.7414 2.00000
27 -20.6437 2.00000
28 -20.5732 2.00000
29 -20.5475 2.00000
30 -20.5066 2.00000
31 -20.4741 2.00000
32 -20.4154 2.00000
33 -20.3939 2.00000
34 -20.3624 2.00000
35 -20.3359 2.00000
36 -20.3267 2.00000
37 -20.3110 2.00000
38 -20.2599 2.00000
39 -20.1983 2.00000
40 -20.1641 2.00000
41 -20.1462 2.00000
42 -20.1331 2.00000
43 -20.1293 2.00000
44 -20.0792 2.00000
45 -20.0709 2.00000
46 -20.0429 2.00000
47 -20.0039 2.00000
48 -19.9764 2.00000
49 -19.9583 2.00000
50 -19.9446 2.00000
51 -19.9248 2.00000
52 -19.8999 2.00000
53 -19.8821 2.00000
54 -19.8564 2.00000
55 -19.8498 2.00000
56 -19.8101 2.00000
57 -19.8032 2.00000
58 -19.7764 2.00000
59 -19.7592 2.00000
60 -19.7335 2.00000
61 -19.7261 2.00000
62 -19.6956 2.00000
63 -19.6902 2.00000
64 -19.6765 2.00000
65 -19.6539 2.00000
66 -19.6473 2.00000
67 -19.5717 2.00000
68 -19.5398 2.00000
69 -19.4993 2.00000
70 -19.3193 2.00000
71 -11.7191 2.00000
72 -11.2896 2.00000
73 -11.1696 2.00000
74 -10.9795 2.00000
75 -10.9386 2.00000
76 -10.9089 2.00000
77 -10.8836 2.00000
78 -10.7778 2.00000
79 -10.7670 2.00000
80 -10.7384 2.00000
81 -10.4977 2.00000
82 -10.1073 2.00000
83 -10.0025 2.00000
84 -9.9860 2.00000
85 -9.9673 2.00000
86 -9.9494 2.00000
87 -9.9350 2.00000
88 -9.8771 2.00000
89 -9.8608 2.00000
90 -9.7220 2.00000
91 -9.6509 2.00000
92 -9.5436 2.00000
93 -9.1477 2.00000
94 -9.0754 2.00000
95 -8.9744 2.00000
96 -8.9353 2.00000
97 -8.8625 2.00000
98 -8.8406 2.00000
99 -8.8183 2.00000
100 -8.7498 2.00000
101 -8.7257 2.00000
102 -8.6460 2.00000
103 -8.5941 2.00000
104 -8.5159 2.00000
105 -8.4731 2.00000
106 -8.3942 2.00000
107 -8.3040 2.00000
108 -8.2416 2.00000
109 -8.1589 2.00000
110 -8.1290 2.00000
111 -8.1140 2.00000
112 -8.0365 2.00000
113 -8.0193 2.00000
114 -7.9904 2.00000
115 -7.9782 2.00000
116 -7.9634 2.00000
117 -7.9402 2.00000
118 -7.9182 2.00000
119 -7.8862 2.00000
120 -7.8806 2.00000
121 -7.8693 2.00000
122 -7.8365 2.00000
123 -7.8120 2.00000
124 -7.7761 2.00000
125 -7.7256 2.00000
126 -7.6942 2.00000
127 -7.6757 2.00000
128 -7.6373 2.00000
129 -7.5995 2.00000
130 -7.5445 2.00000
131 -7.5309 2.00000
132 -7.4802 2.00000
133 -7.4695 2.00000
134 -7.4227 2.00000
135 -7.4154 2.00000
136 -7.3640 2.00000
137 -7.2738 2.00000
138 -7.2463 2.00000
139 -7.1563 2.00000
140 -7.0670 2.00000
141 -6.9512 2.00000
142 -6.6872 2.00000
143 -6.2447 2.00000
144 -6.0253 2.00000
145 -5.9598 2.00000
146 -5.8109 2.00000
147 -5.7524 2.00000
148 -5.7473 2.00000
149 -5.6866 2.00000
150 -5.6645 2.00000
151 -5.6294 2.00000
152 -5.6164 2.00000
153 -5.5624 2.00000
154 -5.5246 2.00000
155 -5.5022 2.00000
156 -5.4727 2.00000
157 -5.4521 2.00000
158 -5.4398 2.00000
159 -5.3981 2.00000
160 -5.3878 2.00000
161 -5.3826 2.00000
162 -5.3615 2.00000
163 -5.3505 2.00000
164 -5.3126 2.00000
165 -5.2446 2.00000
166 -5.2376 2.00000
167 -5.2071 2.00000
168 -5.1759 2.00000
169 -5.1014 2.00000
170 -5.0639 2.00000
171 -5.0485 2.00000
172 -5.0336 2.00000
173 -5.0168 2.00000
174 -4.9941 2.00000
175 -4.9812 2.00000
176 -4.9417 2.00000
177 -4.9183 2.00000
178 -4.8991 2.00000
179 -4.8669 2.00000
180 -4.8524 2.00000
181 -4.8339 2.00000
182 -4.8253 2.00000
183 -4.8100 2.00000
184 -4.7956 2.00000
185 -4.7374 2.00000
186 -4.7229 2.00000
187 -4.7023 2.00000
188 -4.6955 2.00000
189 -4.6842 2.00000
190 -4.6731 2.00000
191 -4.6341 2.00000
192 -4.6043 2.00000
193 -4.5813 2.00000
194 -4.5774 2.00000
195 -4.5333 2.00000
196 -4.5074 2.00000
197 -4.4948 2.00000
198 -4.4630 2.00000
199 -4.4419 2.00000
200 -4.4298 2.00000
201 -4.3938 2.00000
202 -4.3920 2.00000
203 -4.3528 2.00000
204 -4.3344 2.00000
205 -4.3167 2.00000
206 -4.2917 2.00000
207 -4.2795 2.00000
208 -4.2553 2.00000
209 -4.2453 2.00000
210 -4.2129 2.00000
211 -4.1868 2.00000
212 -4.1660 2.00000
213 -4.1346 2.00000
214 -4.1058 2.00000
215 -4.0771 2.00000
216 -4.0552 2.00000
217 -4.0190 2.00000
218 -3.9750 2.00000
219 -3.9673 2.00000
220 -3.9416 2.00000
221 -3.9133 2.00000
222 -3.9006 2.00000
223 -3.8629 2.00000
224 -3.8591 2.00000
225 -3.8468 2.00000
226 -3.8203 2.00000
227 -3.8027 2.00000
228 -3.7786 2.00000
229 -3.7422 2.00000
230 -3.7309 2.00000
231 -3.7091 2.00000
232 -3.6930 2.00000
233 -3.6724 2.00000
234 -3.6517 2.00000
235 -3.6074 2.00000
236 -3.6008 2.00000
237 -3.5744 2.00000
238 -3.5580 2.00000
239 -3.5403 2.00000
240 -3.4953 2.00000
241 -3.4739 2.00000
242 -3.4619 2.00000
243 -3.4354 2.00000
244 -3.4196 2.00000
245 -3.3907 2.00000
246 -3.3842 2.00000
247 -3.3422 2.00000
248 -3.3292 2.00000
249 -3.3098 2.00000
250 -3.2869 2.00000
251 -3.2690 2.00000
252 -3.2576 2.00000
253 -3.2391 2.00000
254 -3.2146 2.00000
255 -3.1962 2.00000
256 -3.1704 2.00000
257 -3.1458 2.00000
258 -3.1299 2.00000
259 -3.0989 2.00000
260 -3.0800 2.00000
261 -3.0752 2.00000
262 -3.0518 2.00000
263 -3.0284 2.00000
264 -3.0057 2.00000
265 -2.9971 2.00000
266 -2.9849 2.00000
267 -2.9654 2.00000
268 -2.9466 2.00000
269 -2.8685 2.00000
270 -2.8393 2.00000
271 -2.8043 2.00000
272 -2.7511 2.00000
273 -2.7189 2.00000
274 -2.6886 2.00000
275 -2.6519 2.00000
276 -2.5550 2.00000
277 -2.4964 2.00000
278 -2.4528 2.00000
279 -2.4186 2.00000
280 -1.3612 1.99990
281 2.5514 -0.00000
282 3.1399 -0.00000
283 3.6273 -0.00000
284 4.0194 -0.00000
285 4.3779 0.00000
286 4.4684 0.00000
287 4.4985 0.00000
288 4.5667 0.00000
289 4.6168 0.00000
290 4.8068 0.00000
291 4.8394 0.00000
292 5.1046 0.00000
293 5.1612 0.00000
294 5.1931 0.00000
295 5.2409 0.00000
296 5.2894 0.00000
297 5.3672 0.00000
298 5.3771 0.00000
299 5.4484 0.00000
300 5.4844 0.00000
301 5.5890 0.00000
302 5.6396 0.00000
303 5.7105 0.00000
304 5.7156 0.00000
305 5.8517 0.00000
306 5.9097 0.00000
307 5.9936 0.00000
308 6.0341 0.00000
309 6.0880 0.00000
310 6.1196 0.00000
311 6.1900 0.00000
312 6.2233 0.00000
313 6.2530 0.00000
314 6.2695 0.00000
315 6.3386 0.00000
316 6.3478 0.00000
317 6.3634 0.00000
318 6.4107 0.00000
319 6.4522 0.00000
320 6.5122 0.00000
321 6.5476 0.00000
322 6.5567 0.00000
323 6.5810 0.00000
324 6.5912 0.00000
325 6.6331 0.00000
326 6.6551 0.00000
327 6.6644 0.00000
328 6.7441 0.00000
329 6.7663 0.00000
330 6.8016 0.00000
331 6.8279 0.00000
332 6.8449 0.00000
333 6.8565 0.00000
334 6.8771 0.00000
335 6.8809 0.00000
336 6.9268 0.00000
337 6.9915 0.00000
338 6.9968 0.00000
339 7.0342 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4400 2.00000
2 -21.9586 2.00000
3 -21.8029 2.00000
4 -21.7024 2.00000
5 -21.6919 2.00000
6 -21.5951 2.00000
7 -21.5491 2.00000
8 -21.5094 2.00000
9 -21.4295 2.00000
10 -21.3829 2.00000
11 -21.3542 2.00000
12 -21.3138 2.00000
13 -21.2946 2.00000
14 -21.2861 2.00000
15 -21.2567 2.00000
16 -21.2356 2.00000
17 -21.2028 2.00000
18 -21.1753 2.00000
19 -20.9846 2.00000
20 -20.9649 2.00000
21 -20.8538 2.00000
22 -20.8234 2.00000
23 -20.8162 2.00000
24 -20.7785 2.00000
25 -20.7075 2.00000
26 -20.6770 2.00000
27 -20.6468 2.00000
28 -20.6014 2.00000
29 -20.5857 2.00000
30 -20.5389 2.00000
31 -20.4690 2.00000
32 -20.4309 2.00000
33 -20.4172 2.00000
34 -20.3600 2.00000
35 -20.3142 2.00000
36 -20.2912 2.00000
37 -20.2388 2.00000
38 -20.2318 2.00000
39 -20.2071 2.00000
40 -20.1970 2.00000
41 -20.1661 2.00000
42 -20.1297 2.00000
43 -20.1073 2.00000
44 -20.0778 2.00000
45 -20.0338 2.00000
46 -20.0197 2.00000
47 -20.0115 2.00000
48 -19.9857 2.00000
49 -19.9709 2.00000
50 -19.9651 2.00000
51 -19.9269 2.00000
52 -19.9155 2.00000
53 -19.8827 2.00000
54 -19.8710 2.00000
55 -19.8489 2.00000
56 -19.8183 2.00000
57 -19.8098 2.00000
58 -19.7692 2.00000
59 -19.7557 2.00000
60 -19.7441 2.00000
61 -19.7316 2.00000
62 -19.7252 2.00000
63 -19.7203 2.00000
64 -19.6955 2.00000
65 -19.6641 2.00000
66 -19.6427 2.00000
67 -19.5627 2.00000
68 -19.5385 2.00000
69 -19.4992 2.00000
70 -19.3194 2.00000
71 -11.5064 2.00000
72 -11.3842 2.00000
73 -11.2095 2.00000
74 -11.0728 2.00000
75 -10.9906 2.00000
76 -10.9070 2.00000
77 -10.7007 2.00000
78 -10.6522 2.00000
79 -10.6014 2.00000
80 -10.5794 2.00000
81 -10.5680 2.00000
82 -10.5105 2.00000
83 -10.4257 2.00000
84 -10.3472 2.00000
85 -10.0248 2.00000
86 -9.9583 2.00000
87 -9.8730 2.00000
88 -9.7787 2.00000
89 -9.6545 2.00000
90 -9.3340 2.00000
91 -9.2677 2.00000
92 -9.2170 2.00000
93 -9.1845 2.00000
94 -9.1611 2.00000
95 -9.1432 2.00000
96 -9.1129 2.00000
97 -9.0746 2.00000
98 -8.9464 2.00000
99 -8.8389 2.00000
100 -8.7783 2.00000
101 -8.7342 2.00000
102 -8.6706 2.00000
103 -8.5996 2.00000
104 -8.5408 2.00000
105 -8.4723 2.00000
106 -8.3559 2.00000
107 -8.2485 2.00000
108 -8.2450 2.00000
109 -8.1492 2.00000
110 -8.1022 2.00000
111 -8.0822 2.00000
112 -8.0293 2.00000
113 -8.0267 2.00000
114 -8.0143 2.00000
115 -7.9881 2.00000
116 -7.9554 2.00000
117 -7.9168 2.00000
118 -7.9073 2.00000
119 -7.8719 2.00000
120 -7.8593 2.00000
121 -7.8276 2.00000
122 -7.8040 2.00000
123 -7.7748 2.00000
124 -7.7415 2.00000
125 -7.7259 2.00000
126 -7.7146 2.00000
127 -7.6949 2.00000
128 -7.6588 2.00000
129 -7.6387 2.00000
130 -7.5685 2.00000
131 -7.5598 2.00000
132 -7.5036 2.00000
133 -7.4565 2.00000
134 -7.4299 2.00000
135 -7.4232 2.00000
136 -7.4070 2.00000
137 -7.3295 2.00000
138 -7.2024 2.00000
139 -7.1395 2.00000
140 -7.0669 2.00000
141 -6.9385 2.00000
142 -6.7252 2.00000
143 -6.1716 2.00000
144 -6.0413 2.00000
145 -5.9417 2.00000
146 -5.8388 2.00000
147 -5.7688 2.00000
148 -5.7223 2.00000
149 -5.6968 2.00000
150 -5.6830 2.00000
151 -5.6531 2.00000
152 -5.6193 2.00000
153 -5.5599 2.00000
154 -5.5400 2.00000
155 -5.5098 2.00000
156 -5.4722 2.00000
157 -5.4407 2.00000
158 -5.3824 2.00000
159 -5.3544 2.00000
160 -5.3462 2.00000
161 -5.3270 2.00000
162 -5.3217 2.00000
163 -5.2907 2.00000
164 -5.2477 2.00000
165 -5.2436 2.00000
166 -5.2071 2.00000
167 -5.1878 2.00000
168 -5.1743 2.00000
169 -5.1338 2.00000
170 -5.1200 2.00000
171 -5.1188 2.00000
172 -5.0679 2.00000
173 -5.0594 2.00000
174 -5.0381 2.00000
175 -5.0067 2.00000
176 -4.9920 2.00000
177 -4.9779 2.00000
178 -4.9526 2.00000
179 -4.9192 2.00000
180 -4.8738 2.00000
181 -4.8441 2.00000
182 -4.8382 2.00000
183 -4.8127 2.00000
184 -4.7657 2.00000
185 -4.7537 2.00000
186 -4.7350 2.00000
187 -4.6836 2.00000
188 -4.6768 2.00000
189 -4.6463 2.00000
190 -4.6224 2.00000
191 -4.5987 2.00000
192 -4.5788 2.00000
193 -4.5356 2.00000
194 -4.5186 2.00000
195 -4.5084 2.00000
196 -4.4910 2.00000
197 -4.4744 2.00000
198 -4.4649 2.00000
199 -4.4419 2.00000
200 -4.4279 2.00000
201 -4.3896 2.00000
202 -4.3659 2.00000
203 -4.3574 2.00000
204 -4.3370 2.00000
205 -4.3026 2.00000
206 -4.2875 2.00000
207 -4.2613 2.00000
208 -4.2309 2.00000
209 -4.2254 2.00000
210 -4.2148 2.00000
211 -4.1634 2.00000
212 -4.1524 2.00000
213 -4.1269 2.00000
214 -4.1111 2.00000
215 -4.0849 2.00000
216 -4.0701 2.00000
217 -4.0619 2.00000
218 -4.0539 2.00000
219 -3.9732 2.00000
220 -3.9503 2.00000
221 -3.9104 2.00000
222 -3.8733 2.00000
223 -3.8613 2.00000
224 -3.8549 2.00000
225 -3.8404 2.00000
226 -3.8230 2.00000
227 -3.8154 2.00000
228 -3.8097 2.00000
229 -3.7846 2.00000
230 -3.7367 2.00000
231 -3.7294 2.00000
232 -3.7145 2.00000
233 -3.6740 2.00000
234 -3.6710 2.00000
235 -3.6503 2.00000
236 -3.6224 2.00000
237 -3.5997 2.00000
238 -3.5653 2.00000
239 -3.5385 2.00000
240 -3.5275 2.00000
241 -3.4901 2.00000
242 -3.4524 2.00000
243 -3.4345 2.00000
244 -3.3869 2.00000
245 -3.3687 2.00000
246 -3.3455 2.00000
247 -3.3323 2.00000
248 -3.3268 2.00000
249 -3.2936 2.00000
250 -3.2852 2.00000
251 -3.2707 2.00000
252 -3.2600 2.00000
253 -3.2392 2.00000
254 -3.2073 2.00000
255 -3.1701 2.00000
256 -3.1654 2.00000
257 -3.1323 2.00000
258 -3.1101 2.00000
259 -3.0899 2.00000
260 -3.0778 2.00000
261 -3.0680 2.00000
262 -3.0569 2.00000
263 -3.0385 2.00000
264 -3.0098 2.00000
265 -2.9884 2.00000
266 -2.9779 2.00000
267 -2.9532 2.00000
268 -2.9240 2.00000
269 -2.8776 2.00000
270 -2.8741 2.00000
271 -2.8042 2.00000
272 -2.7912 2.00000
273 -2.7317 2.00000
274 -2.6518 2.00000
275 -2.6266 2.00000
276 -2.5784 2.00000
277 -2.5091 2.00000
278 -2.4607 2.00000
279 -2.4579 2.00000
280 -1.3610 1.99953
281 2.8411 -0.00000
282 3.5660 -0.00000
283 3.6646 -0.00000
284 3.7292 -0.00000
285 3.9770 -0.00000
286 4.1812 0.00000
287 4.3353 0.00000
288 4.7489 0.00000
289 4.7627 0.00000
290 4.7762 0.00000
291 4.8325 0.00000
292 4.8649 0.00000
293 4.9182 0.00000
294 5.0912 0.00000
295 5.1584 0.00000
296 5.3197 0.00000
297 5.3772 0.00000
298 5.4492 0.00000
299 5.5519 0.00000
300 5.6296 0.00000
301 5.6722 0.00000
302 5.7303 0.00000
303 5.7711 0.00000
304 5.7866 0.00000
305 5.8132 0.00000
306 5.8896 0.00000
307 5.9879 0.00000
308 6.0665 0.00000
309 6.1004 0.00000
310 6.1348 0.00000
311 6.1586 0.00000
312 6.1850 0.00000
313 6.2569 0.00000
314 6.2958 0.00000
315 6.3036 0.00000
316 6.3708 0.00000
317 6.4103 0.00000
318 6.4399 0.00000
319 6.5069 0.00000
320 6.5329 0.00000
321 6.5535 0.00000
322 6.5928 0.00000
323 6.6211 0.00000
324 6.6569 0.00000
325 6.6661 0.00000
326 6.7140 0.00000
327 6.7435 0.00000
328 6.7621 0.00000
329 6.7910 0.00000
330 6.8163 0.00000
331 6.8292 0.00000
332 6.8560 0.00000
333 6.8674 0.00000
334 6.9074 0.00000
335 6.9331 0.00000
336 6.9523 0.00000
337 6.9726 0.00000
338 7.0023 0.00000
339 7.0425 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4458 2.00000
2 -21.8868 2.00000
3 -21.8380 2.00000
4 -21.7516 2.00000
5 -21.7100 2.00000
6 -21.5689 2.00000
7 -21.5472 2.00000
8 -21.4919 2.00000
9 -21.4565 2.00000
10 -21.3608 2.00000
11 -21.3596 2.00000
12 -21.3378 2.00000
13 -21.2971 2.00000
14 -21.2855 2.00000
15 -21.2520 2.00000
16 -21.2255 2.00000
17 -21.1994 2.00000
18 -21.1071 2.00000
19 -20.9988 2.00000
20 -20.9758 2.00000
21 -20.8949 2.00000
22 -20.8697 2.00000
23 -20.7931 2.00000
24 -20.7679 2.00000
25 -20.7309 2.00000
26 -20.6860 2.00000
27 -20.6358 2.00000
28 -20.5885 2.00000
29 -20.5699 2.00000
30 -20.5335 2.00000
31 -20.4835 2.00000
32 -20.4629 2.00000
33 -20.4032 2.00000
34 -20.3604 2.00000
35 -20.3176 2.00000
36 -20.2694 2.00000
37 -20.2392 2.00000
38 -20.2306 2.00000
39 -20.2222 2.00000
40 -20.2069 2.00000
41 -20.1756 2.00000
42 -20.1272 2.00000
43 -20.0927 2.00000
44 -20.0473 2.00000
45 -20.0366 2.00000
46 -20.0276 2.00000
47 -20.0012 2.00000
48 -19.9732 2.00000
49 -19.9426 2.00000
50 -19.9388 2.00000
51 -19.9065 2.00000
52 -19.8959 2.00000
53 -19.8842 2.00000
54 -19.8661 2.00000
55 -19.8461 2.00000
56 -19.8414 2.00000
57 -19.8234 2.00000
58 -19.7853 2.00000
59 -19.7714 2.00000
60 -19.7659 2.00000
61 -19.7598 2.00000
62 -19.7414 2.00000
63 -19.6828 2.00000
64 -19.6593 2.00000
65 -19.6452 2.00000
66 -19.6226 2.00000
67 -19.6132 2.00000
68 -19.5840 2.00000
69 -19.4882 2.00000
70 -19.3195 2.00000
71 -11.5391 2.00000
72 -11.4355 2.00000
73 -11.2143 2.00000
74 -11.0494 2.00000
75 -10.8860 2.00000
76 -10.8662 2.00000
77 -10.7492 2.00000
78 -10.6641 2.00000
79 -10.5971 2.00000
80 -10.5224 2.00000
81 -10.5149 2.00000
82 -10.5006 2.00000
83 -10.4694 2.00000
84 -10.4510 2.00000
85 -9.9975 2.00000
86 -9.9419 2.00000
87 -9.9120 2.00000
88 -9.8612 2.00000
89 -9.4229 2.00000
90 -9.3464 2.00000
91 -9.3270 2.00000
92 -9.2643 2.00000
93 -9.2111 2.00000
94 -9.1811 2.00000
95 -9.1249 2.00000
96 -9.1056 2.00000
97 -9.0880 2.00000
98 -8.9254 2.00000
99 -8.8651 2.00000
100 -8.7240 2.00000
101 -8.6191 2.00000
102 -8.5595 2.00000
103 -8.4775 2.00000
104 -8.4594 2.00000
105 -8.4230 2.00000
106 -8.3928 2.00000
107 -8.3714 2.00000
108 -8.3605 2.00000
109 -8.3060 2.00000
110 -8.2113 2.00000
111 -8.1725 2.00000
112 -8.1273 2.00000
113 -8.0711 2.00000
114 -8.0188 2.00000
115 -7.9704 2.00000
116 -7.9413 2.00000
117 -7.9195 2.00000
118 -7.8756 2.00000
119 -7.8514 2.00000
120 -7.8370 2.00000
121 -7.8191 2.00000
122 -7.7930 2.00000
123 -7.7659 2.00000
124 -7.7449 2.00000
125 -7.7224 2.00000
126 -7.7162 2.00000
127 -7.6756 2.00000
128 -7.6431 2.00000
129 -7.6082 2.00000
130 -7.6007 2.00000
131 -7.5830 2.00000
132 -7.5144 2.00000
133 -7.4920 2.00000
134 -7.4182 2.00000
135 -7.3817 2.00000
136 -7.3617 2.00000
137 -7.3485 2.00000
138 -7.2469 2.00000
139 -7.1521 2.00000
140 -7.0663 2.00000
141 -6.9633 2.00000
142 -6.6802 2.00000
143 -6.1984 2.00000
144 -6.0402 2.00000
145 -5.9598 2.00000
146 -5.8810 2.00000
147 -5.7645 2.00000
148 -5.6786 2.00000
149 -5.6433 2.00000
150 -5.5995 2.00000
151 -5.5910 2.00000
152 -5.5714 2.00000
153 -5.5477 2.00000
154 -5.5344 2.00000
155 -5.5012 2.00000
156 -5.4756 2.00000
157 -5.4513 2.00000
158 -5.4154 2.00000
159 -5.4010 2.00000
160 -5.3851 2.00000
161 -5.3495 2.00000
162 -5.3207 2.00000
163 -5.3004 2.00000
164 -5.2482 2.00000
165 -5.2085 2.00000
166 -5.1807 2.00000
167 -5.1711 2.00000
168 -5.1490 2.00000
169 -5.1350 2.00000
170 -5.1038 2.00000
171 -5.0767 2.00000
172 -5.0616 2.00000
173 -5.0370 2.00000
174 -5.0160 2.00000
175 -4.9978 2.00000
176 -4.9614 2.00000
177 -4.9385 2.00000
178 -4.9254 2.00000
179 -4.9023 2.00000
180 -4.8582 2.00000
181 -4.8424 2.00000
182 -4.8099 2.00000
183 -4.7989 2.00000
184 -4.7782 2.00000
185 -4.7603 2.00000
186 -4.7437 2.00000
187 -4.7236 2.00000
188 -4.7050 2.00000
189 -4.6850 2.00000
190 -4.6740 2.00000
191 -4.6366 2.00000
192 -4.6351 2.00000
193 -4.5940 2.00000
194 -4.5719 2.00000
195 -4.5477 2.00000
196 -4.5155 2.00000
197 -4.4898 2.00000
198 -4.4683 2.00000
199 -4.4472 2.00000
200 -4.4100 2.00000
201 -4.3762 2.00000
202 -4.3561 2.00000
203 -4.3381 2.00000
204 -4.3214 2.00000
205 -4.2884 2.00000
206 -4.2602 2.00000
207 -4.2373 2.00000
208 -4.2094 2.00000
209 -4.1962 2.00000
210 -4.1603 2.00000
211 -4.1519 2.00000
212 -4.1290 2.00000
213 -4.1224 2.00000
214 -4.0951 2.00000
215 -4.0669 2.00000
216 -4.0567 2.00000
217 -4.0378 2.00000
218 -4.0099 2.00000
219 -3.9968 2.00000
220 -3.9853 2.00000
221 -3.9759 2.00000
222 -3.9312 2.00000
223 -3.9271 2.00000
224 -3.9221 2.00000
225 -3.8823 2.00000
226 -3.8515 2.00000
227 -3.8321 2.00000
228 -3.7926 2.00000
229 -3.7494 2.00000
230 -3.7244 2.00000
231 -3.6972 2.00000
232 -3.6897 2.00000
233 -3.6855 2.00000
234 -3.6604 2.00000
235 -3.6258 2.00000
236 -3.5966 2.00000
237 -3.5927 2.00000
238 -3.5784 2.00000
239 -3.5087 2.00000
240 -3.4796 2.00000
241 -3.4614 2.00000
242 -3.4425 2.00000
243 -3.4200 2.00000
244 -3.4087 2.00000
245 -3.4026 2.00000
246 -3.3368 2.00000
247 -3.3252 2.00000
248 -3.3178 2.00000
249 -3.2995 2.00000
250 -3.2683 2.00000
251 -3.2593 2.00000
252 -3.2585 2.00000
253 -3.2369 2.00000
254 -3.2088 2.00000
255 -3.1940 2.00000
256 -3.1736 2.00000
257 -3.1677 2.00000
258 -3.1332 2.00000
259 -3.1250 2.00000
260 -3.1005 2.00000
261 -3.0950 2.00000
262 -3.0685 2.00000
263 -3.0376 2.00000
264 -2.9930 2.00000
265 -2.9780 2.00000
266 -2.9511 2.00000
267 -2.9476 2.00000
268 -2.9159 2.00000
269 -2.8972 2.00000
270 -2.8738 2.00000
271 -2.8610 2.00000
272 -2.7753 2.00000
273 -2.7123 2.00000
274 -2.6700 2.00000
275 -2.6172 2.00000
276 -2.6066 2.00000
277 -2.4830 2.00000
278 -2.4746 2.00000
279 -2.4401 2.00000
280 -1.3615 2.00061
281 3.0275 -0.00000
282 3.3008 -0.00000
283 3.6282 -0.00000
284 3.6768 -0.00000
285 4.0801 -0.00000
286 4.1036 -0.00000
287 4.4289 0.00000
288 4.6494 0.00000
289 4.7640 0.00000
290 4.7804 0.00000
291 4.8085 0.00000
292 4.8336 0.00000
293 5.0595 0.00000
294 5.1405 0.00000
295 5.2454 0.00000
296 5.3054 0.00000
297 5.3785 0.00000
298 5.4834 0.00000
299 5.5316 0.00000
300 5.5896 0.00000
301 5.6541 0.00000
302 5.6664 0.00000
303 5.7474 0.00000
304 5.7980 0.00000
305 5.8819 0.00000
306 5.8993 0.00000
307 5.9341 0.00000
308 6.0016 0.00000
309 6.0297 0.00000
310 6.1065 0.00000
311 6.1905 0.00000
312 6.2549 0.00000
313 6.2853 0.00000
314 6.3176 0.00000
315 6.3863 0.00000
316 6.3981 0.00000
317 6.4185 0.00000
318 6.4600 0.00000
319 6.4667 0.00000
320 6.4867 0.00000
321 6.5282 0.00000
322 6.5343 0.00000
323 6.6135 0.00000
324 6.6374 0.00000
325 6.6564 0.00000
326 6.6723 0.00000
327 6.7293 0.00000
328 6.7597 0.00000
329 6.7795 0.00000
330 6.7959 0.00000
331 6.8055 0.00000
332 6.8356 0.00000
333 6.8492 0.00000
334 6.9374 0.00000
335 6.9418 0.00000
336 6.9827 0.00000
337 6.9943 0.00000
338 7.0258 0.00000
339 7.0530 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4297 2.00000
2 -21.9298 2.00000
3 -21.7959 2.00000
4 -21.7265 2.00000
5 -21.6665 2.00000
6 -21.6382 2.00000
7 -21.5571 2.00000
8 -21.4980 2.00000
9 -21.4721 2.00000
10 -21.4386 2.00000
11 -21.3842 2.00000
12 -21.3611 2.00000
13 -21.3002 2.00000
14 -21.2818 2.00000
15 -21.2166 2.00000
16 -21.1730 2.00000
17 -21.1401 2.00000
18 -21.0955 2.00000
19 -21.0618 2.00000
20 -20.9621 2.00000
21 -20.9419 2.00000
22 -20.9049 2.00000
23 -20.8095 2.00000
24 -20.7755 2.00000
25 -20.7131 2.00000
26 -20.6647 2.00000
27 -20.6348 2.00000
28 -20.5632 2.00000
29 -20.5144 2.00000
30 -20.4870 2.00000
31 -20.4499 2.00000
32 -20.4188 2.00000
33 -20.3992 2.00000
34 -20.3790 2.00000
35 -20.3519 2.00000
36 -20.3156 2.00000
37 -20.2388 2.00000
38 -20.2026 2.00000
39 -20.1697 2.00000
40 -20.1293 2.00000
41 -20.1090 2.00000
42 -20.1053 2.00000
43 -20.0896 2.00000
44 -20.0693 2.00000
45 -20.0580 2.00000
46 -20.0548 2.00000
47 -20.0230 2.00000
48 -19.9986 2.00000
49 -19.9770 2.00000
50 -19.9480 2.00000
51 -19.9339 2.00000
52 -19.9157 2.00000
53 -19.8832 2.00000
54 -19.8696 2.00000
55 -19.8498 2.00000
56 -19.8360 2.00000
57 -19.8256 2.00000
58 -19.7903 2.00000
59 -19.7712 2.00000
60 -19.7588 2.00000
61 -19.7475 2.00000
62 -19.7386 2.00000
63 -19.7342 2.00000
64 -19.7173 2.00000
65 -19.6326 2.00000
66 -19.6132 2.00000
67 -19.6070 2.00000
68 -19.5818 2.00000
69 -19.4875 2.00000
70 -19.3194 2.00000
71 -11.3894 2.00000
72 -11.2155 2.00000
73 -11.1565 2.00000
74 -11.0953 2.00000
75 -11.0645 2.00000
76 -10.8900 2.00000
77 -10.8391 2.00000
78 -10.8209 2.00000
79 -10.7571 2.00000
80 -10.6992 2.00000
81 -10.4990 2.00000
82 -10.4260 2.00000
83 -10.3230 2.00000
84 -10.2926 2.00000
85 -10.0230 2.00000
86 -9.9767 2.00000
87 -9.8503 2.00000
88 -9.7212 2.00000
89 -9.5448 2.00000
90 -9.4600 2.00000
91 -9.4396 2.00000
92 -9.2715 2.00000
93 -9.2331 2.00000
94 -9.1267 2.00000
95 -9.0798 2.00000
96 -8.9901 2.00000
97 -8.9260 2.00000
98 -8.8471 2.00000
99 -8.7896 2.00000
100 -8.7593 2.00000
101 -8.7097 2.00000
102 -8.6945 2.00000
103 -8.5999 2.00000
104 -8.4692 2.00000
105 -8.4435 2.00000
106 -8.4209 2.00000
107 -8.3491 2.00000
108 -8.3241 2.00000
109 -8.3153 2.00000
110 -8.2223 2.00000
111 -8.1625 2.00000
112 -8.0592 2.00000
113 -7.9860 2.00000
114 -7.9833 2.00000
115 -7.9607 2.00000
116 -7.9353 2.00000
117 -7.9158 2.00000
118 -7.9039 2.00000
119 -7.8732 2.00000
120 -7.8462 2.00000
121 -7.8150 2.00000
122 -7.8047 2.00000
123 -7.7748 2.00000
124 -7.7610 2.00000
125 -7.7250 2.00000
126 -7.6911 2.00000
127 -7.6793 2.00000
128 -7.6458 2.00000
129 -7.6358 2.00000
130 -7.6073 2.00000
131 -7.5876 2.00000
132 -7.5075 2.00000
133 -7.5015 2.00000
134 -7.4461 2.00000
135 -7.3935 2.00000
136 -7.3862 2.00000
137 -7.3759 2.00000
138 -7.1718 2.00000
139 -7.1657 2.00000
140 -7.0660 2.00000
141 -6.9571 2.00000
142 -6.7243 2.00000
143 -6.1207 2.00000
144 -6.0375 2.00000
145 -5.9324 2.00000
146 -5.8487 2.00000
147 -5.7587 2.00000
148 -5.7385 2.00000
149 -5.6688 2.00000
150 -5.6160 2.00000
151 -5.5991 2.00000
152 -5.5604 2.00000
153 -5.5471 2.00000
154 -5.5111 2.00000
155 -5.5071 2.00000
156 -5.4976 2.00000
157 -5.4383 2.00000
158 -5.4074 2.00000
159 -5.3735 2.00000
160 -5.3355 2.00000
161 -5.3079 2.00000
162 -5.3056 2.00000
163 -5.2818 2.00000
164 -5.2530 2.00000
165 -5.2344 2.00000
166 -5.2247 2.00000
167 -5.1984 2.00000
168 -5.1689 2.00000
169 -5.1568 2.00000
170 -5.1287 2.00000
171 -5.1109 2.00000
172 -5.0854 2.00000
173 -5.0474 2.00000
174 -5.0102 2.00000
175 -4.9932 2.00000
176 -4.9341 2.00000
177 -4.9193 2.00000
178 -4.9056 2.00000
179 -4.8803 2.00000
180 -4.8553 2.00000
181 -4.8383 2.00000
182 -4.8246 2.00000
183 -4.8125 2.00000
184 -4.8041 2.00000
185 -4.7644 2.00000
186 -4.7555 2.00000
187 -4.7376 2.00000
188 -4.7180 2.00000
189 -4.6784 2.00000
190 -4.6623 2.00000
191 -4.6492 2.00000
192 -4.6205 2.00000
193 -4.5739 2.00000
194 -4.5564 2.00000
195 -4.5308 2.00000
196 -4.4755 2.00000
197 -4.4511 2.00000
198 -4.4402 2.00000
199 -4.4131 2.00000
200 -4.3970 2.00000
201 -4.3680 2.00000
202 -4.3385 2.00000
203 -4.3351 2.00000
204 -4.2988 2.00000
205 -4.2685 2.00000
206 -4.2569 2.00000
207 -4.2272 2.00000
208 -4.2085 2.00000
209 -4.1903 2.00000
210 -4.1867 2.00000
211 -4.1825 2.00000
212 -4.1526 2.00000
213 -4.1442 2.00000
214 -4.1353 2.00000
215 -4.1061 2.00000
216 -4.0510 2.00000
217 -4.0328 2.00000
218 -4.0071 2.00000
219 -3.9732 2.00000
220 -3.9576 2.00000
221 -3.9430 2.00000
222 -3.9306 2.00000
223 -3.8979 2.00000
224 -3.8939 2.00000
225 -3.8688 2.00000
226 -3.8573 2.00000
227 -3.8181 2.00000
228 -3.8118 2.00000
229 -3.7801 2.00000
230 -3.7735 2.00000
231 -3.7277 2.00000
232 -3.7179 2.00000
233 -3.7046 2.00000
234 -3.6790 2.00000
235 -3.6684 2.00000
236 -3.6328 2.00000
237 -3.5982 2.00000
238 -3.5645 2.00000
239 -3.5542 2.00000
240 -3.5277 2.00000
241 -3.5020 2.00000
242 -3.4763 2.00000
243 -3.4143 2.00000
244 -3.3903 2.00000
245 -3.3803 2.00000
246 -3.3342 2.00000
247 -3.3227 2.00000
248 -3.3032 2.00000
249 -3.2799 2.00000
250 -3.2634 2.00000
251 -3.2370 2.00000
252 -3.2244 2.00000
253 -3.2091 2.00000
254 -3.1844 2.00000
255 -3.1835 2.00000
256 -3.1636 2.00000
257 -3.1415 2.00000
258 -3.1253 2.00000
259 -3.1113 2.00000
260 -3.0990 2.00000
261 -3.0659 2.00000
262 -3.0574 2.00000
263 -3.0338 2.00000
264 -2.9901 2.00000
265 -2.9876 2.00000
266 -2.9620 2.00000
267 -2.9343 2.00000
268 -2.9271 2.00000
269 -2.8921 2.00000
270 -2.8781 2.00000
271 -2.8716 2.00000
272 -2.8077 2.00000
273 -2.7270 2.00000
274 -2.7151 2.00000
275 -2.5687 2.00000
276 -2.5512 2.00000
277 -2.5303 2.00000
278 -2.4954 2.00000
279 -2.4860 2.00000
280 -1.3612 1.99996
281 3.2474 -0.00000
282 3.5530 -0.00000
283 4.0074 -0.00000
284 4.0549 -0.00000
285 4.0912 -0.00000
286 4.1115 -0.00000
287 4.1336 0.00000
288 4.2039 0.00000
289 4.4222 0.00000
290 4.4787 0.00000
291 4.6587 0.00000
292 4.6802 0.00000
293 4.8270 0.00000
294 4.9905 0.00000
295 5.1032 0.00000
296 5.2133 0.00000
297 5.3084 0.00000
298 5.3773 0.00000
299 5.4759 0.00000
300 5.6198 0.00000
301 5.6493 0.00000
302 5.6665 0.00000
303 5.7371 0.00000
304 5.8383 0.00000
305 5.9807 0.00000
306 6.0065 0.00000
307 6.1189 0.00000
308 6.1337 0.00000
309 6.2055 0.00000
310 6.2625 0.00000
311 6.2825 0.00000
312 6.3196 0.00000
313 6.3377 0.00000
314 6.3696 0.00000
315 6.3985 0.00000
316 6.4696 0.00000
317 6.4822 0.00000
318 6.5156 0.00000
319 6.5421 0.00000
320 6.5589 0.00000
321 6.5787 0.00000
322 6.6309 0.00000
323 6.6850 0.00000
324 6.7118 0.00000
325 6.7206 0.00000
326 6.7552 0.00000
327 6.7597 0.00000
328 6.7848 0.00000
329 6.8095 0.00000
330 6.8642 0.00000
331 6.8875 0.00000
332 6.8974 0.00000
333 6.9148 0.00000
334 6.9364 0.00000
335 6.9535 0.00000
336 6.9830 0.00000
337 6.9970 0.00000
338 7.0010 0.00000
339 7.0802 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
-7.077 3.881 -0.117 -0.012 -0.040 0.047 0.005 0.019
0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -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 57633.78577 57563.81774-69239.74030 -99.76477 443.59070 -169.86187
Hartree 67568.30030 67265.16840-56949.14371 -6.22350 467.34893 -111.95785
E(xc) -2610.93190 -2609.43333 -2611.02607 0.54282 -0.15275 -0.34433
Local ************************118286.47537 108.03672 -929.98890 252.63162
n-local -799.82839 -795.12885 -780.65557 -10.96520 -4.01370 -0.20738
augment 335.32134 332.13048 329.59400 1.12870 1.55964 1.87296
Kinetic 10531.26999 10479.01612 10439.23634 15.05747 23.41664 26.63874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8462232 -24.7053224 -41.6627568 7.8122407 1.7605570 -1.2281175
in kB -12.8535930 -17.7938018 -30.0072522 5.6267010 1.2680264 -0.8845414
external PRESSURE = -20.2182157 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.735E+02 -.443E+01 -.104E+02 -.734E+02 -.457E+00 -.760E+00 -.315E-01 -.243E-04 -.117E-03 -.248E-03
0.233E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.762E-01 -.259E+00 -.306E+00 -.161E-04 -.521E-04 0.170E-03
0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 -.232E-01 0.107E+01 0.289E+00 0.139E-04 -.306E-03 0.413E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.960E-04 -.490E-04 0.180E-03
0.186E+02 0.237E+00 -.774E+02 -.157E+02 0.119E+01 0.779E+02 -.291E+01 -.889E+00 -.116E+01 -.102E-03 -.779E-04 -.485E-03
0.814E+01 0.288E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.723E-04 -.361E-04 0.385E-03
-.668E+01 0.494E+01 -.215E+03 0.375E-01 -.210E+01 0.216E+03 0.667E+01 -.282E+01 -.833E+00 0.101E-03 -.161E-03 -.114E-03
-.385E+00 -.163E+00 0.743E+02 0.253E+00 -.407E-01 -.741E+02 0.209E-01 -.183E-01 0.709E-02 0.514E-05 0.631E-04 -.226E-03
-.335E+00 0.557E+01 0.228E+03 0.197E+00 -.522E+01 -.227E+03 0.105E+00 -.346E+00 -.268E+00 0.617E-05 -.879E-05 0.213E-03
0.291E+02 -.648E+02 -.450E+03 -.308E+02 0.639E+02 0.449E+03 0.167E+01 0.912E+00 0.593E+00 0.513E-04 0.382E-03 0.840E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.948E-04 0.206E-03 0.412E-04
0.948E+01 0.148E+01 -.104E+03 -.902E+01 -.212E+01 0.103E+03 -.410E-01 0.371E+00 0.104E+01 -.152E-03 0.633E-04 -.209E-03
0.661E+01 -.219E+01 0.373E+03 -.655E+01 0.217E+01 -.374E+03 -.759E-01 -.182E-01 0.373E+00 -.698E-04 0.130E-03 0.351E-03
0.253E+01 0.226E+02 -.272E+03 -.220E+01 -.212E+02 0.273E+03 -.311E+00 -.149E+01 -.134E+01 -.191E-04 0.798E-04 0.337E-04
-.413E+01 -.158E+01 0.816E+02 0.420E+01 0.113E+01 -.821E+02 -.339E-01 0.410E+00 0.263E+00 0.573E-04 -.931E-04 -.179E-03
-.651E+01 0.635E+01 0.227E+03 0.651E+01 -.607E+01 -.227E+03 0.707E-01 -.315E+00 0.249E+00 -.626E-05 -.304E-04 0.188E-03
-.467E+02 0.863E+02 -.496E+03 0.438E+02 -.825E+02 0.494E+03 0.297E+01 -.383E+01 0.249E+01 -.196E-04 -.222E-03 0.267E-03
-.601E+01 -.429E+01 0.511E+03 0.562E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.452E-04 -.118E-03 0.300E-03
0.761E+00 -.170E+02 -.648E+02 -.153E+01 0.182E+02 0.643E+02 0.507E+00 -.375E+00 0.334E+00 0.897E-04 -.138E-03 -.451E-03
-.125E+01 0.718E+00 0.381E+03 0.129E+01 -.684E+00 -.381E+03 -.298E-01 0.351E-01 -.336E+00 -.343E-04 -.376E-04 0.407E-03
-.116E+02 -.253E+02 -.230E+03 0.144E+02 0.247E+02 0.229E+03 -.270E+01 0.575E+00 0.164E+01 -.339E-04 -.960E-04 -.142E-03
-.258E+01 -.860E+01 0.746E+02 0.240E+01 0.760E+01 -.743E+02 0.120E+00 0.922E+00 -.196E+00 0.701E-04 0.127E-03 -.265E-03
-.282E-02 0.450E+01 0.232E+03 0.388E+00 -.428E+01 -.233E+03 -.308E+00 -.206E+00 0.236E+00 -.490E-04 0.288E-04 0.197E-03
-.389E+02 -.696E+02 -.481E+03 0.345E+02 0.713E+02 0.484E+03 0.446E+01 -.170E+01 -.338E+01 0.762E-05 0.183E-03 0.701E-03
-.678E+01 -.683E+01 0.512E+03 0.625E+01 0.962E+01 -.513E+03 0.580E+00 -.280E+01 0.159E+01 0.238E-04 0.154E-03 0.189E-03
-.361E+01 0.471E+01 -.104E+03 0.256E+01 -.622E+01 0.102E+03 0.147E+01 0.850E+00 0.245E+01 0.883E-04 0.552E-04 -.310E-03
-.264E+01 -.644E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.366E+00 -.619E-01 -.507E-04 0.130E-03 0.434E-03
-.228E+02 0.120E+02 -.281E+03 0.205E+02 -.132E+02 0.280E+03 0.229E+01 0.128E+01 0.872E+00 0.158E-04 0.862E-04 -.897E-04
-.245E+02 0.229E+02 -.559E+03 0.276E+02 -.221E+02 0.557E+03 -.313E+01 -.802E+00 0.221E+01 -.101E-04 0.144E-03 0.745E-03
-.569E+01 0.639E+02 -.576E+03 0.346E+01 -.630E+02 0.573E+03 0.220E+01 -.910E+00 0.297E+01 -.134E-04 -.182E-03 0.608E-03
0.135E+02 -.108E+02 -.562E+03 -.119E+02 0.130E+02 0.562E+03 -.153E+01 -.227E+01 0.281E+00 -.195E-03 0.323E-03 0.983E-03
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.112E-03 -.307E-03 -.225E-03
0.518E+02 -.242E+02 -.116E+03 -.622E+02 0.364E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.234E-03 -.211E-03 -.478E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.172E+01 -.251E+00 -.328E-05 -.958E-04 0.511E-03
0.950E+02 0.978E+02 -.345E+03 -.106E+03 -.108E+03 0.326E+03 0.107E+02 0.977E+01 0.189E+02 -.653E-04 -.552E-03 0.260E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.603E-04 -.143E-03 -.340E-03
-.614E+02 -.288E+02 0.702E+02 0.798E+02 0.384E+02 -.793E+02 -.184E+02 -.982E+01 0.894E+01 -.130E-03 -.218E-03 -.618E-03
-.857E+02 0.649E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.719E-01 0.652E-06 -.120E-03 0.560E-03
0.299E+02 -.263E+02 -.617E+03 -.218E+02 0.136E+02 0.633E+03 -.804E+01 0.127E+02 -.152E+02 0.332E-05 0.318E-03 0.743E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.436E+01 -.617E-04 -.390E-05 0.612E-03
0.634E+02 -.114E+02 -.909E+02 -.774E+02 0.881E+01 0.755E+02 0.134E+02 0.196E+01 0.166E+02 0.220E-03 -.864E-04 -.804E-03
0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.105E-03 -.959E-04 0.526E-03
0.474E+02 -.943E+02 -.325E+03 -.521E+02 0.112E+03 0.341E+03 0.460E+01 -.181E+02 -.158E+02 -.143E-03 -.115E-03 -.471E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.171E-04 -.867E-04 -.162E-03
0.784E+02 0.867E+02 -.866E+03 -.813E+02 -.709E+02 0.897E+03 0.289E+01 -.159E+02 -.309E+02 0.299E-03 -.609E-03 0.873E-03
-.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.750E-04 -.208E-03 0.457E-04
-.545E+02 0.108E+03 -.956E+03 0.581E+02 -.116E+03 0.978E+03 -.361E+01 0.720E+01 -.226E+02 0.873E-04 0.208E-04 0.751E-03
0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.260E-03 -.348E-03 0.142E-03
0.730E+02 -.459E+02 -.691E+02 -.883E+02 0.550E+02 0.784E+02 0.150E+02 -.898E+01 -.986E+01 -.111E-03 0.225E-03 -.597E-03
0.103E+03 -.263E+00 0.455E+03 -.127E+03 -.120E+01 -.455E+03 0.241E+02 0.151E+01 -.447E+00 0.553E-04 0.127E-03 0.559E-03
-.647E+02 -.160E+02 -.449E+03 0.822E+02 0.475E+01 0.438E+03 -.176E+02 0.113E+02 0.111E+02 -.592E-05 0.562E-03 0.465E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.144E-03 0.383E-03 -.561E-03
-.519E+02 -.410E+02 0.585E+02 0.664E+02 0.515E+02 -.694E+02 -.146E+02 -.104E+02 0.109E+02 -.174E-03 0.199E-03 -.293E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.171E+01 -.191E+00 -.184E-04 0.524E-04 0.594E-03
-.658E+02 0.777E+02 -.699E+03 0.865E+02 -.850E+02 0.715E+03 -.207E+02 0.741E+01 -.166E+02 -.107E-03 -.186E-03 0.668E-03
0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.767E-04 0.299E-03 0.544E-03
0.482E+02 0.325E+02 -.145E+03 -.601E+02 -.364E+02 0.128E+03 0.121E+02 0.381E+01 0.173E+02 0.114E-03 0.122E-03 -.322E-03
0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.134E-03 0.164E-03 0.423E-03
0.576E+02 0.169E+02 -.404E+03 -.693E+02 -.161E+02 0.420E+03 0.117E+02 -.689E+00 -.163E+02 -.103E-03 0.139E-03 -.138E-03
-.356E+02 0.763E+02 0.131E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.489E-04 0.102E-03 -.213E-03
-.412E+02 -.395E+02 0.345E+03 0.520E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.676E-04 0.402E-04 0.200E-03
-.867E+02 -.529E+02 -.960E+03 0.950E+02 0.598E+02 0.985E+03 -.831E+01 -.693E+01 -.253E+02 0.144E-03 0.408E-03 0.145E-02
0.681E+02 -.483E+02 0.909E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.666E+01 0.249E+02 0.394E-04 -.277E-03 -.623E-04
0.528E+02 -.163E+02 -.116E+03 -.659E+02 0.301E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.229E-03 -.235E-03 -.575E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.954E-04 -.799E-04 0.680E-03
-.221E+02 0.108E+03 -.355E+03 0.118E+02 -.122E+03 0.336E+03 0.103E+02 0.140E+02 0.185E+02 0.193E-03 -.436E-03 -.127E-03
-.580E+02 0.821E+02 0.857E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.242E-03 -.232E-03 -.974E-04
-.791E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.779E-04 -.173E-03 -.596E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.263E-04 -.108E-03 0.373E-03
-.820E+02 -.103E+03 -.500E+03 0.931E+02 0.127E+03 0.493E+03 -.112E+02 -.233E+02 0.622E+01 -.160E-03 -.625E-04 0.464E-03
0.166E+00 0.701E+02 0.696E+03 0.263E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.780E-04 -.666E-04 0.561E-03
0.779E+01 0.634E+02 -.129E+03 -.122E+02 -.798E+02 0.114E+03 0.553E+01 0.160E+02 0.124E+02 -.237E-03 -.271E-03 -.351E-03
0.541E+01 -.822E+02 0.643E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.352E-04 -.147E-03 0.675E-03
-.953E+01 -.144E+03 -.320E+03 0.203E+01 0.165E+03 0.333E+03 0.750E+01 -.210E+02 -.135E+02 0.206E-03 0.274E-04 -.434E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.280E-04 -.461E-04 -.490E-04
0.140E+02 0.208E+03 -.911E+03 -.202E+02 -.232E+03 0.926E+03 0.625E+01 0.243E+02 -.155E+02 -.211E-03 -.565E-03 0.858E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.740E-04 -.168E-03 0.777E-04
0.732E+02 0.107E+03 -.101E+04 -.864E+02 -.108E+03 0.103E+04 0.133E+02 0.971E+00 -.297E+02 0.275E-04 -.609E-03 0.131E-02
0.701E+02 -.465E+02 0.905E+03 -.922E+02 0.406E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.626E-04 -.367E-03 0.285E-03
0.469E+02 -.596E+02 -.111E+03 -.581E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.268E-03 0.222E-03 -.755E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.521E-04 0.723E-04 0.756E-03
-.365E+02 0.495E+01 -.497E+03 0.416E+02 -.203E+02 0.486E+03 -.501E+01 0.153E+02 0.105E+02 -.121E-03 0.460E-03 0.599E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.126E-03 0.386E-03 -.195E-03
-.600E+02 -.360E+02 0.806E+02 0.751E+02 0.480E+02 -.936E+02 -.151E+02 -.119E+02 0.130E+02 0.614E-05 0.162E-03 -.233E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.603E-05 0.134E-03 0.446E-03
-.106E+03 0.575E+02 -.652E+03 0.124E+03 -.654E+02 0.659E+03 -.182E+02 0.793E+01 -.762E+01 0.177E-04 -.307E-03 0.257E-03
0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.120E+00 0.150E+02 0.389E+01 0.925E-04 0.379E-03 0.441E-03
0.433E+02 0.621E+02 -.178E+03 -.569E+02 -.765E+02 0.163E+03 0.130E+02 0.149E+02 0.173E+02 -.366E-04 0.268E-03 -.495E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.533E-04 0.174E-03 0.530E-03
0.253E+02 0.179E+02 -.390E+03 -.355E+02 -.116E+02 0.402E+03 0.103E+02 -.628E+01 -.123E+02 0.943E-04 0.118E-04 -.241E-03
-.361E+02 0.226E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.740E-04 0.120E-03 -.852E-04
0.349E+02 -.888E+02 -.617E+03 -.444E+02 0.873E+02 0.593E+03 0.946E+01 0.156E+01 0.245E+02 0.411E-04 0.633E-03 0.135E-02
-.231E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.597E-04 0.916E-04 0.206E-03
0.941E+02 -.135E+03 -.874E+03 -.107E+03 0.149E+03 0.894E+03 0.129E+02 -.134E+02 -.194E+02 -.214E-03 0.607E-03 0.158E-02
-.159E+02 0.912E+02 -.960E+03 0.228E+02 -.962E+02 0.979E+03 -.692E+01 0.503E+01 -.187E+02 -.210E-03 0.122E-03 0.145E-02
0.275E+01 0.164E+02 -.476E+03 -.255E+02 0.257E+01 0.468E+03 0.228E+02 -.190E+02 0.799E+01 0.855E-04 -.351E-03 0.397E-03
-.762E+02 -.157E+03 -.950E+03 0.102E+03 0.149E+03 0.978E+03 -.257E+02 0.782E+01 -.280E+02 -.226E-03 -.156E-03 0.758E-03
-.893E+02 0.993E+01 -.929E+03 0.110E+03 0.214E+02 0.939E+03 -.209E+02 -.313E+02 -.990E+01 -.389E-04 0.122E-03 0.173E-02
0.993E+02 -.155E+03 -.719E+03 -.113E+03 0.180E+03 0.693E+03 0.141E+02 -.249E+02 0.252E+02 0.239E-03 0.501E-03 0.154E-02
-.238E+02 -.375E+02 -.916E+03 -.446E+01 0.508E+02 0.936E+03 0.282E+02 -.133E+02 -.198E+02 -.306E-03 0.365E-03 0.113E-02
0.104E+03 -.100E+03 -.676E+03 -.131E+03 0.118E+03 0.712E+03 0.261E+02 -.177E+02 -.359E+02 -.671E-03 0.427E-03 0.832E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.743E-05 -.272E-04 -.412E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.842E-05 -.367E-04 -.104E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.275E-04 0.362E-05 -.234E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.180E-04 0.649E-04 -.211E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.209E-04 0.234E-05 -.134E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.383E-05 -.652E-04 -.145E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.944E-05 0.156E-04 0.184E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.788E-05 0.721E-04 -.108E-03
-.354E+02 0.364E+02 -.268E+02 0.413E+02 -.391E+02 0.225E+02 -.589E+01 0.270E+01 0.431E+01 -.276E-04 -.416E-04 0.273E-04
0.454E+02 0.544E+02 -.975E+02 -.513E+02 -.590E+02 0.942E+02 0.582E+01 0.462E+01 0.327E+01 -.145E-04 -.115E-03 0.716E-04
0.463E+02 -.770E+02 -.146E+03 -.512E+02 0.837E+02 0.146E+03 0.489E+01 -.671E+01 0.442E+00 -.965E-04 -.562E-05 0.137E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.592E+00 0.508E-04 -.603E-04 0.276E-03
0.313E+02 -.640E-01 -.204E+03 -.350E+02 -.269E+01 0.211E+03 0.378E+01 0.277E+01 -.681E+01 0.786E-05 0.571E-04 0.367E-03
-.870E+02 0.107E+02 -.167E+03 0.948E+02 -.117E+02 0.169E+03 -.785E+01 0.104E+01 -.254E+01 -.413E-04 0.756E-04 0.127E-03
-.556E+02 0.230E+02 -.122E+03 0.627E+02 -.268E+02 0.122E+03 -.717E+01 0.386E+01 -.458E+00 -.170E-03 0.872E-04 0.120E-03
0.338E+02 -.234E+02 -.553E+02 -.354E+02 0.236E+02 0.481E+02 0.162E+01 -.139E+00 0.774E+01 -.652E-04 0.674E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.189E+02 0.100E+03 0.149E-12 -.782E-13 -.391E-11 0.139E+03 0.189E+02 -.100E+03 -.625E-03 0.930E-03 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020925 0.093315 0.059362
3.65212 1.18156 7.18930 -0.084818 -0.053334 -0.085408
2.94182 0.85391 14.25115 -0.027232 0.014641 -0.035670
0.98910 3.84707 3.50002 -0.006674 -0.017510 -0.035857
0.92085 3.69558 10.83033 -0.050743 0.536556 -0.589790
3.43530 3.58730 5.34971 -0.010682 0.013582 -0.086515
3.37159 3.35211 12.55712 0.031407 0.020584 -0.012334
1.26609 6.12413 8.94221 -0.112378 -0.221956 0.238639
3.70954 6.05660 7.17783 -0.033669 0.002335 0.036532
3.23196 5.73585 14.48591 -0.006591 0.027485 -0.022891
1.11662 8.70475 3.42756 0.001159 -0.009610 -0.043846
0.87078 8.50959 10.85368 0.417904 -0.270531 -0.030846
3.51474 8.46827 5.34655 -0.020629 -0.032655 -0.095600
3.38973 8.16340 12.63604 0.018534 -0.061301 0.008409
6.09869 1.66134 9.05363 0.035696 -0.039803 -0.233255
8.48284 0.93746 7.21389 0.066508 -0.037543 -0.119986
7.94081 1.18201 14.44763 0.047944 -0.001264 -0.036101
5.82459 3.56938 3.47336 0.043869 -0.007489 -0.016341
5.85726 4.11193 10.79327 -0.259915 0.862917 -0.179512
8.26296 3.36034 5.36980 0.009284 0.068710 -0.090914
8.18872 3.44088 12.55473 0.008444 -0.001409 -0.011647
6.17059 6.58832 9.01652 -0.060567 -0.084641 0.102383
8.54518 5.86533 7.14066 0.075696 0.015777 0.013260
7.97315 6.37610 15.21470 0.037488 0.008212 -0.025646
5.89578 8.44666 3.45139 0.049350 -0.009044 0.000214
5.76001 8.98597 10.84576 0.416888 -0.654012 0.581921
8.36136 8.25931 5.29831 0.011031 0.002675 -0.110272
8.21860 8.33431 12.75419 -0.000870 0.045391 -0.033582
9.40905 3.75940 15.25776 0.028192 -0.024447 -0.001666
5.29899 2.09942 15.16124 -0.034457 -0.001717 -0.009426
5.51737 5.01224 16.22548 0.071509 0.000633 0.013989
0.70693 0.14143 2.41478 -0.016981 -0.015050 0.022735
0.80354 0.27316 10.26625 -0.098216 -0.025981 0.004188
2.94701 2.33916 6.28181 0.005340 0.006340 0.037890
2.89441 1.80871 12.92010 -0.019783 -0.033022 0.018196
1.51405 2.61122 2.51433 0.000590 0.037623 0.011955
1.53129 2.68814 9.71572 -0.029194 -0.178794 -0.067773
4.08418 4.76374 6.26957 0.021247 -0.068876 -0.005934
3.51530 4.24145 13.92705 0.008537 -0.049970 -0.014888
4.54227 3.00340 4.30632 0.032327 -0.020756 0.012454
4.37915 3.64663 11.25426 -0.477211 -0.669806 1.133921
2.17960 4.23687 4.54798 -0.037488 0.019614 0.021481
1.95186 3.96896 12.01767 -0.025687 0.015803 -0.014864
2.61443 0.67776 8.34077 0.024524 -0.005738 -0.010473
1.47552 0.66657 14.93507 0.003075 -0.003360 0.003680
0.14594 1.40314 7.86828 -0.033982 0.024500 -0.016782
8.73958 2.23638 15.43257 -0.001060 -0.004501 -0.000992
0.50429 5.06347 2.56386 -0.008794 -0.017765 0.024149
0.70026 5.12930 10.09721 -0.301966 0.179165 -0.499901
3.01379 7.22496 6.27768 -0.012397 0.051037 -0.007706
3.74220 6.71040 13.27010 -0.034696 0.036038 -0.021082
1.62502 7.42434 2.49227 0.003268 0.007020 0.024770
1.41301 7.57706 9.64875 -0.048770 0.132946 0.000452
4.11910 9.66193 6.27926 0.020942 -0.022490 0.027390
3.67973 9.21206 13.84343 -0.001770 0.014730 0.004215
4.65353 7.88023 4.34164 0.015315 0.004571 0.032763
4.29534 8.47306 11.32413 0.163320 -0.059347 0.006680
2.28489 9.10392 4.49575 -0.011561 0.025872 0.035737
1.84025 8.36940 12.16434 -0.036105 0.023799 -0.003237
2.70938 5.61923 8.39061 0.071378 0.018167 -0.072595
0.28934 6.25201 7.65414 -0.019504 0.063556 -0.084936
8.94003 5.20150 15.92853 -0.023222 -0.005971 0.015602
5.44646 9.61874 2.44216 0.012388 -0.010868 0.014821
5.61774 0.77526 10.33697 0.067533 -0.057770 0.259605
7.97477 1.89250 6.00260 -0.025569 0.022911 0.043007
7.66227 1.96227 13.03076 -0.001813 -0.008793 0.017326
6.34807 2.30089 2.53032 -0.009408 0.026366 0.007450
6.42912 3.15709 9.60395 0.087729 -0.052866 0.206217
8.57548 4.32833 6.63677 -0.011350 -0.088435 -0.032094
9.03201 4.16166 13.72092 0.011428 0.004472 -0.003053
9.51132 3.20221 4.34874 0.052010 -0.032664 0.004814
9.23204 3.17467 11.40587 1.098409 -0.326276 -1.742443
6.98899 3.94268 4.55149 -0.044405 0.012713 0.015471
6.89364 4.24071 12.04771 0.002801 -0.000983 -0.000061
7.40348 0.94330 8.42361 -0.098218 0.025642 0.086840
6.50732 0.95311 15.22561 -0.010977 -0.009691 0.015924
4.96210 1.80524 7.91040 0.078265 0.018014 0.097002
3.83192 1.48622 15.48680 0.033454 0.026741 0.013848
5.40975 4.75821 2.47045 -0.007907 -0.002556 -0.007524
5.73783 5.63544 10.25661 -0.195874 0.061953 -0.332846
8.05979 6.77225 5.88408 -0.032935 0.040967 0.008120
8.23742 6.99313 13.69903 0.007913 -0.033902 0.018511
6.38818 7.16377 2.51243 0.009077 0.017985 0.014649
6.32809 8.08806 9.62085 -0.015322 0.130657 -0.043063
8.67768 9.19784 6.59030 0.012438 -0.020233 0.023392
8.65413 9.53273 13.90354 -0.005134 0.022078 0.007339
9.60864 8.12604 4.27782 0.060266 -0.026424 0.024131
9.13650 8.06737 11.37972 -0.638975 0.479452 1.574128
7.09137 8.85605 4.48321 -0.050757 0.037076 0.003661
6.76929 8.82138 12.15944 -0.003359 -0.006377 -0.003541
7.57319 6.05444 8.42243 -0.025658 -0.005127 0.000002
6.52316 5.64134 15.10219 -0.036411 -0.011323 -0.031660
5.07830 6.63346 7.82361 0.012984 0.023099 -0.042079
4.07667 5.71658 15.91181 -0.023421 0.017847 -0.011086
5.58231 3.37219 16.12230 0.003972 0.014917 -0.029963
5.24708 2.52457 13.56310 -0.002670 -0.015910 -0.029823
8.05465 7.55085 16.35030 -0.014199 -0.008795 0.010833
1.18662 3.57341 15.79301 -0.003517 -0.010226 -0.000244
1.72829 6.27598 14.82384 0.033116 -0.041472 0.019298
5.93020 5.40232 17.76418 -0.070674 0.045173 -0.036149
3.54922 6.75761 18.73939 -0.087969 0.011028 -0.438635
1.01464 1.08523 2.51103 0.002941 -0.016247 -0.013620
1.95568 2.89529 1.69761 0.007223 -0.015267 -0.005448
0.94436 5.95778 2.56480 0.010657 0.012275 -0.012101
2.05618 7.67303 1.65822 -0.000050 -0.016246 0.000751
5.78160 0.81113 2.52924 0.002110 -0.015344 -0.027767
6.72430 2.56641 1.67514 0.000171 -0.011965 0.003870
5.78424 5.68039 2.53562 0.012848 0.019818 -0.010902
6.77779 7.41649 1.65929 0.003850 -0.018417 0.004670
6.00342 2.17432 13.03912 -0.012110 0.001390 -0.007641
0.78835 0.11041 14.51733 0.007397 0.004020 0.000205
7.47359 8.32466 16.26754 -0.007592 -0.009808 -0.008266
1.47215 2.63863 15.85013 -0.000420 0.014992 -0.000106
1.30406 5.93302 15.63125 0.039922 0.016859 0.025475
6.85399 5.26685 18.03369 -0.045208 0.022187 0.020092
4.40895 6.29193 18.77090 -0.035645 0.055647 0.045931
3.36853 6.76395 17.77077 0.032569 0.023803 0.518030
-----------------------------------------------------------------------------------
total drift: 0.089720 0.027724 0.003685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2265570659 eV
energy without entropy= -847.2381529111 energy(sigma->0) = -847.23042235
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.491 2.085
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.959 0.477 2.061
30 0.627 0.974 0.491 2.092
31 0.625 0.970 0.491 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 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 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.972 0.006 4.217
95 1.233 2.988 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.959 0.011 4.214
100 1.240 2.964 0.010 4.214
101 1.251 2.926 0.015 4.192
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.160
117 0.154 0.005 0.000 0.159
--------------------------------------------------
tot 108.13 239.31 16.12 363.57
total amount of memory used by VASP MPI-rank0 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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): 1039.156
User time (sec): 849.665
System time (sec): 189.491
Elapsed time (sec): 1041.372
Maximum memory used (kb): 943760.
Average memory used (kb): N/A
Minor page faults: 302647
Major page faults: 0
Voluntary context switches: 22754