iterations/neb0_image02_iter10_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:32:53
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.590 0.618- 39 1.62 99 1.65 51 1.65 94 1.70
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 55 1.62 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.650- 92 1.62 97 1.63 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.66
31 0.562 0.514 0.695- 94 1.59 92 1.65 95 1.67 100 1.73
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.687 0.564- 14 1.63 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 14 1.62 3 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.519- 14 1.63 12 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.919 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.662- 30 1.62 3 1.64
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.839 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.581 0.648- 24 1.62 31 1.65
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.589 0.680- 31 1.59 10 1.70
95 0.570 0.343 0.691- 30 1.62 31 1.67
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.171 0.643 0.629- 114 0.98 10 1.65
100 0.632 0.531 0.762- 115 1.00 31 1.73
101 0.378 0.682 0.794- 116 0.95 117 0.97
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.127 0.610 0.664- 99 0.98
115 0.732 0.533 0.771- 100 1.00
116 0.462 0.634 0.801- 101 0.95
117 0.352 0.692 0.754- 101 0.97
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)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.302833230 0.088037190 0.608812710
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344871670 0.345086030 0.536030720
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.329505130 0.590056700 0.618040150
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345694840 0.839382990 0.539032830
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814273400 0.121090960 0.616779730
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838785660 0.352455000 0.535846350
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818015200 0.655789340 0.650422450
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841625720 0.855131060 0.544500340
0.965012390 0.385994660 0.651059600
0.543444460 0.215055100 0.648354300
0.562111520 0.514192310 0.695024890
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299118040 0.186249800 0.551999420
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358897290 0.436482430 0.594683380
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198744310 0.407109640 0.513227290
0.267386660 0.070075480 0.356091680
0.152147340 0.069003140 0.637784430
0.014060210 0.144516440 0.335923740
0.897295850 0.229189380 0.658509120
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378776430 0.687191030 0.564321730
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377073930 0.944737830 0.591178550
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186965260 0.862963690 0.519480350
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919078490 0.535213800 0.679561250
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785211350 0.200536840 0.556107700
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924012530 0.427032760 0.585738630
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706034770 0.435144100 0.514399180
0.758857240 0.097326340 0.359627710
0.667980460 0.098670830 0.650614120
0.508313220 0.185781620 0.337721450
0.393210470 0.151692800 0.661775030
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839432780 0.717513960 0.584996120
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886852190 0.977586960 0.593646920
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693259370 0.905748200 0.519084650
0.776272950 0.621851440 0.359577360
0.669724080 0.580615710 0.647884750
0.520238550 0.681272050 0.334016810
0.422248050 0.588723490 0.679718000
0.569630920 0.343137200 0.690966200
0.539919230 0.264247080 0.580872140
0.827620430 0.777226750 0.698278080
0.121072310 0.366838610 0.674093110
0.171245830 0.642837680 0.628899570
0.631956590 0.531110200 0.762364590
0.378413550 0.682333460 0.793675360
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.615039610 0.224760250 0.558258120
0.082028040 0.012170620 0.619535530
0.766672060 0.855547360 0.694318890
0.149928050 0.270815650 0.676065800
0.126609010 0.610458170 0.663887220
0.732272480 0.533221460 0.771383240
0.461560220 0.634104020 0.800563300
0.351892920 0.692472960 0.753779140
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30283323 0.08803719 0.60881271
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34487167 0.34508603 0.53603072
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32950513 0.59005670 0.61804015
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34569484 0.83938299 0.53903283
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81427340 0.12109096 0.61677973
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83878566 0.35245500 0.53584635
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81801520 0.65578934 0.65042245
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84162572 0.85513106 0.54450034
0.96501239 0.38599466 0.65105960
0.54344446 0.21505510 0.64835430
0.56211152 0.51419231 0.69502489
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29911804 0.18624980 0.55199942
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35889729 0.43648243 0.59468338
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19874431 0.40710964 0.51322729
0.26738666 0.07007548 0.35609168
0.15214734 0.06900314 0.63778443
0.01406021 0.14451644 0.33592374
0.89729585 0.22918938 0.65850912
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37877643 0.68719103 0.56432173
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37707393 0.94473783 0.59117855
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18696526 0.86296369 0.51948035
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91907849 0.53521380 0.67956125
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78521135 0.20053684 0.55610770
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92401253 0.42703276 0.58573863
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70603477 0.43514410 0.51439918
0.75885724 0.09732634 0.35962771
0.66798046 0.09867083 0.65061412
0.50831322 0.18578162 0.33772145
0.39321047 0.15169280 0.66177503
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83943278 0.71751396 0.58499612
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88685219 0.97758696 0.59364692
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69325937 0.90574820 0.51908465
0.77627295 0.62185144 0.35957736
0.66972408 0.58061571 0.64788475
0.52023855 0.68127205 0.33401681
0.42224805 0.58872349 0.67971800
0.56963092 0.34313720 0.69096620
0.53991923 0.26424708 0.58087214
0.82762043 0.77722675 0.69827808
0.12107231 0.36683861 0.67409311
0.17124583 0.64283768 0.62889957
0.63195659 0.53111020 0.76236459
0.37841355 0.68233346 0.79367536
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61503961 0.22476025 0.55825812
0.08202804 0.01217062 0.61953553
0.76667206 0.85554736 0.69431889
0.14992805 0.27081565 0.67606580
0.12660901 0.61045817 0.66388722
0.73227248 0.53322146 0.77138324
0.46156022 0.63410402 0.80056330
0.35189292 0.69247296 0.75377914
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95090390 0.85786255 14.26306935
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36053991 3.36262870 12.55795618
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.21080343 5.74970130 14.47924686
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.36856114 8.17921646 12.62828865
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93454058 1.17994906 14.44971814
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17339588 3.43443431 12.55363682
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97100187 6.39022118 15.23788902
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20107034 8.33267069 12.75637973
9.40338953 3.76125549 15.25281597
5.29549672 2.09556571 15.18943707
5.47739453 5.01045441 16.28282071
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91470190 1.81487765 12.93206577
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49721004 4.25322447 13.93205193
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93662815 3.96700661 12.02372472
2.60550118 0.68283790 8.34240193
1.48257237 0.67238868 14.94180954
0.13700719 1.40821444 7.86991389
8.74353790 2.23329466 15.42734094
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69091874 6.69620930 13.22074891
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67432904 9.20582773 13.84994189
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82184932 8.40899434 12.17021941
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95579491 5.21529454 15.92054351
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65135066 1.95409514 13.02831324
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00387378 4.16114386 13.72249719
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.87982873 4.24018336 12.05117938
7.39454778 0.94837900 8.42524291
6.50901536 0.96148014 15.24237941
4.95316668 1.81031556 7.91203006
3.83156865 1.47814318 15.50385363
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.17970163 6.99168563 13.70510190
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64177153 9.52592017 13.90777007
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75534114 8.82590030 12.16094907
7.56425203 6.05951942 8.42406333
6.52600575 5.65770528 15.17843660
5.06937091 6.63853286 7.82523894
4.11452012 5.73671008 15.92421579
5.55066597 3.34363868 16.18773502
5.26114575 2.57490811 13.60848662
8.06459831 7.57354616 16.35903541
1.17976733 3.57459280 15.79243767
1.66867417 6.26401606 14.73365788
6.15798724 5.17530774 17.86043366
3.68738272 6.64887558 18.59397236
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
5.99314277 2.19013580 13.07869259
0.79930747 0.11859442 14.51428015
7.47069789 8.33672725 16.26628077
1.46094690 2.63891435 15.83865322
1.23371871 5.94849976 15.55333735
7.13549737 5.19588054 18.07171970
4.49759048 6.17891248 18.75534081
3.42895722 6.74767811 17.65929648
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228497E+04 (-0.2386103E+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 = 45854.62495091
-Hartree energ DENC = -75964.65348184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56323432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02077254
eigenvalues EBANDS = -1934.07687354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.49697372 eV
energy without entropy = 4228.51774626 energy(sigma->0) = 4228.50389790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4660211E+04 (-0.4560417E+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 = 45854.62495091
-Hartree energ DENC = -75964.65348184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56323432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01437800
eigenvalues EBANDS = -6594.32319455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.71419675 eV
energy without entropy = -431.72857475 energy(sigma->0) = -431.71898942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5112902E+03 (-0.5091055E+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 = 45854.62495091
-Hartree energ DENC = -75964.65348184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56323432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02958418
eigenvalues EBANDS = -7105.62860202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.00439805 eV
energy without entropy = -943.03398223 energy(sigma->0) = -943.01425944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216764E+02 (-0.1212257E+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 = 45854.62495091
-Hartree energ DENC = -75964.65348184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56323432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02923147
eigenvalues EBANDS = -7117.79589136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17204010 eV
energy without entropy = -955.20127156 energy(sigma->0) = -955.18178392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4005533E+00 (-0.4000329E+00)
number of electron 559.9999570 magnetization
augmentation part 51.8993208 magnetization
Broyden mixing:
rms(total) = 0.81197E+01 rms(broyden)= 0.81141E+01
rms(prec ) = 0.84321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -75964.65348184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56323432
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02912375
eigenvalues EBANDS = -7118.19633698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57259344 eV
energy without entropy = -955.60171719 energy(sigma->0) = -955.58230136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082525E+03 (-0.4718983E+02)
number of electron 559.9999644 magnetization
augmentation part 42.2436915 magnetization
Broyden mixing:
rms(total) = 0.37597E+01 rms(broyden)= 0.37574E+01
rms(prec ) = 0.37924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77270.09149431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.55962963
PAW double counting = 45863.88927206 -45467.26506930
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -5764.76614253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32008611 eV
energy without entropy = -847.33168255 energy(sigma->0) = -847.32395159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4601182E+00 (-0.1445777E+01)
number of electron 559.9999647 magnetization
augmentation part 41.5684661 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77476.22464321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.63343057
PAW double counting = 65430.07460712 -65033.11113620
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5569.58594392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85996789 eV
energy without entropy = -846.87156373 energy(sigma->0) = -846.86383317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3262591E+00 (-0.9561150E-01)
number of electron 559.9999646 magnetization
augmentation part 41.7785350 magnetization
Broyden mixing:
rms(total) = 0.59550E+00 rms(broyden)= 0.59548E+00
rms(prec ) = 0.61261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0852 1.0852 2.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77572.15580810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.58639201
PAW double counting = 75407.22285398 -75010.32378596
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5477.21707850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53370882 eV
energy without entropy = -846.54530467 energy(sigma->0) = -846.53757410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3715538E-01 (-0.4097478E-01)
number of electron 559.9999647 magnetization
augmentation part 41.7056875 magnetization
Broyden mixing:
rms(total) = 0.85529E-01 rms(broyden)= 0.85486E-01
rms(prec ) = 0.95584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.5221 1.0352 1.0352 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77695.34273970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47663589
PAW double counting = 83240.49442385 -82844.16563478
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.31295644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49655344 eV
energy without entropy = -846.50814928 energy(sigma->0) = -846.50041872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7397185E-02 (-0.6775670E-02)
number of electron 559.9999647 magnetization
augmentation part 41.6632698 magnetization
Broyden mixing:
rms(total) = 0.58866E-01 rms(broyden)= 0.58838E-01
rms(prec ) = 0.66721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5580 1.6434 1.0202 1.0202 0.6875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77718.11915785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03236935
PAW double counting = 82822.66242073 -82426.30241776
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.13088285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50395062 eV
energy without entropy = -846.51554647 energy(sigma->0) = -846.50781590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2593921E-03 (-0.6607155E-03)
number of electron 559.9999647 magnetization
augmentation part 41.6764339 magnetization
Broyden mixing:
rms(total) = 0.32798E-01 rms(broyden)= 0.32794E-01
rms(prec ) = 0.41262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.5030 2.2623 1.0314 1.0314 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77728.93941372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14239209
PAW double counting = 82608.55745274 -82212.11597229
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.50238659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50421002 eV
energy without entropy = -846.51580586 energy(sigma->0) = -846.50807530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1641947E-02 (-0.6445748E-03)
number of electron 559.9999647 magnetization
augmentation part 41.6765144 magnetization
Broyden mixing:
rms(total) = 0.11355E-01 rms(broyden)= 0.11344E-01
rms(prec ) = 0.20204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.9437 2.5183 1.1448 1.1448 0.9112 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77745.51374287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28400980
PAW double counting = 82280.20430408 -81883.69817374
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.13596698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50585196 eV
energy without entropy = -846.51744781 energy(sigma->0) = -846.50971724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3106806E-02 (-0.3909391E-03)
number of electron 559.9999647 magnetization
augmentation part 41.6817554 magnetization
Broyden mixing:
rms(total) = 0.12876E-01 rms(broyden)= 0.12870E-01
rms(prec ) = 0.16989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
3.0964 2.5419 1.1325 1.1325 1.1485 1.1485 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77757.81221511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35551797
PAW double counting = 82184.62583599 -81788.07293812
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.95887724
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50895877 eV
energy without entropy = -846.52055461 energy(sigma->0) = -846.51282405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3612855E-02 (-0.2443823E-03)
number of electron 559.9999647 magnetization
augmentation part 41.6807130 magnetization
Broyden mixing:
rms(total) = 0.88853E-02 rms(broyden)= 0.88776E-02
rms(prec ) = 0.11786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6000
3.4820 2.4147 2.2540 1.1329 1.1329 0.9142 1.0402 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77765.09223664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38344259
PAW double counting = 82231.59060459 -81835.03843694
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.70966297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51257162 eV
energy without entropy = -846.52416747 energy(sigma->0) = -846.51643690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4646833E-02 (-0.1145713E-03)
number of electron 559.9999647 magnetization
augmentation part 41.6791178 magnetization
Broyden mixing:
rms(total) = 0.36298E-02 rms(broyden)= 0.36240E-02
rms(prec ) = 0.52948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
4.7777 2.7789 2.4833 1.0710 1.0710 1.0916 1.0916 0.8862 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77773.97271963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41921915
PAW double counting = 82327.79041566 -81931.24391208
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.86393930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51721846 eV
energy without entropy = -846.52881430 energy(sigma->0) = -846.52108374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1966726E-02 (-0.3959147E-04)
number of electron 559.9999647 magnetization
augmentation part 41.6778319 magnetization
Broyden mixing:
rms(total) = 0.35513E-02 rms(broyden)= 0.35500E-02
rms(prec ) = 0.41982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
5.2652 2.8093 2.4729 1.0137 1.0137 1.1465 1.1465 1.0251 1.0251 0.8681
0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77777.90048280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42420324
PAW double counting = 82339.25249969 -81942.71016585
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.93895721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51918518 eV
energy without entropy = -846.53078103 energy(sigma->0) = -846.52305046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9450290E-03 (-0.1686995E-04)
number of electron 559.9999647 magnetization
augmentation part 41.6779885 magnetization
Broyden mixing:
rms(total) = 0.23019E-02 rms(broyden)= 0.23005E-02
rms(prec ) = 0.27775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
5.6233 2.8213 2.4486 1.3769 1.3279 1.3279 1.0451 1.0451 0.8994 0.8994
0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77778.97407662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42026247
PAW double counting = 82324.53588338 -81927.99417111
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.86174609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52013021 eV
energy without entropy = -846.53172606 energy(sigma->0) = -846.52399549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.7286658E-03 (-0.2747129E-05)
number of electron 559.9999647 magnetization
augmentation part 41.6781679 magnetization
Broyden mixing:
rms(total) = 0.11458E-02 rms(broyden)= 0.11455E-02
rms(prec ) = 0.15114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
6.9157 3.2140 2.5436 2.4353 0.9676 0.9676 1.1643 1.1643 0.8747 1.0276
1.0276 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77779.71871753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41696084
PAW double counting = 82313.31373425 -81916.77290967
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.11364451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52085888 eV
energy without entropy = -846.53245472 energy(sigma->0) = -846.52472416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.4671100E-03 (-0.3376728E-05)
number of electron 559.9999647 magnetization
augmentation part 41.6785119 magnetization
Broyden mixing:
rms(total) = 0.63147E-03 rms(broyden)= 0.63081E-03
rms(prec ) = 0.78506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
7.1084 3.3974 2.6170 2.4766 1.2607 1.2607 0.9857 0.9857 1.0363 1.0363
0.8855 0.8855 1.1195 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77780.37328486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41439705
PAW double counting = 82308.24989495 -81911.70967797
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.45637291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52132599 eV
energy without entropy = -846.53292183 energy(sigma->0) = -846.52519127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.1056155E-03 (-0.2699035E-05)
number of electron 559.9999647 magnetization
augmentation part 41.6782863 magnetization
Broyden mixing:
rms(total) = 0.60403E-03 rms(broyden)= 0.60311E-03
rms(prec ) = 0.67401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8324
7.3831 3.5230 2.8218 2.4711 1.2437 1.2437 0.9823 0.9823 1.1464 1.1464
0.9711 0.8601 0.8601 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77780.49991940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41701618
PAW double counting = 82308.94692947 -81912.40645519
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.33272042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52143160 eV
energy without entropy = -846.53302745 energy(sigma->0) = -846.52529688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3159737E-04 (-0.3889783E-06)
number of electron 559.9999647 magnetization
augmentation part 41.6784332 magnetization
Broyden mixing:
rms(total) = 0.54547E-03 rms(broyden)= 0.54542E-03
rms(prec ) = 0.58787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
7.3618 3.6895 2.8167 2.4512 1.6003 1.2762 1.2762 1.0496 1.0496 0.8690
0.9165 0.9165 1.0028 1.0028 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77780.54436734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41657070
PAW double counting = 82308.29193217 -81911.75042554
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.28889094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52146320 eV
energy without entropy = -846.53305904 energy(sigma->0) = -846.52532848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1771893E-04 (-0.1978131E-06)
number of electron 559.9999647 magnetization
augmentation part 41.6784456 magnetization
Broyden mixing:
rms(total) = 0.24173E-03 rms(broyden)= 0.24163E-03
rms(prec ) = 0.27411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
7.8526 4.6873 2.9357 2.4911 2.2611 1.0185 1.0185 0.9970 0.9970 1.2524
1.2524 1.0155 1.0155 1.0723 0.9826 0.8767 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77780.57080201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41715960
PAW double counting = 82310.25509964 -81913.71317537
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.26348053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52148092 eV
energy without entropy = -846.53307676 energy(sigma->0) = -846.52534620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8429852E-05 (-0.1478883E-06)
number of electron 559.9999647 magnetization
augmentation part 41.6784456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45854.62495091
-Hartree energ DENC = -77780.63119488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41785304
PAW double counting = 82310.80143482 -81914.25929943
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.20400064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52148935 eV
energy without entropy = -846.53308519 energy(sigma->0) = -846.52535463
--------------------------------------------------------------------------------------------------------
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 -90.3192 2 -90.3085 3 -90.2842 4 -89.9536 5 -90.0829
6 -90.2250 7 -90.4727 8 -90.1973 9 -90.2503 10 -90.5536
11 -89.9255 12 -90.4525 13 -90.2123 14 -90.4070 15 -90.4662
16 -90.2880 17 -91.1757 18 -89.9677 19 -90.4043 20 -90.1957
21 -90.4530 22 -90.2522 23 -90.1799 24 -90.5339 25 -89.9462
26 -90.5954 27 -90.1895 28 -91.1806 29 -90.7703 30 -90.5817
31 -90.6757 32 -75.4385 33 -76.3220 34 -76.1579 35 -76.0629
36 -76.4528 37 -76.1399 38 -76.1498 39 -76.0036 40 -76.0627
41 -76.2710 42 -76.0717 43 -75.7705 44 -76.2077 45 -76.3455
46 -76.2050 47 -76.7170 48 -75.4677 49 -75.9895 50 -76.1096
51 -76.2467 52 -76.4197 53 -76.2352 54 -76.1658 55 -76.2968
56 -76.0504 57 -76.3837 58 -76.0512 59 -76.4283 60 -76.1324
61 -76.0833 62 -76.4525 63 -75.4681 64 -76.5242 65 -76.1384
66 -76.9175 67 -76.5046 68 -76.4398 69 -76.1228 70 -76.5731
71 -76.0733 72 -76.3708 73 -76.0577 74 -76.5365 75 -76.2812
76 -76.7884 77 -76.2997 78 -76.4135 79 -75.4939 80 -76.1208
81 -76.0937 82 -76.4649 83 -76.4873 84 -76.2563 85 -76.1657
86 -76.9269 87 -76.0490 88 -76.5314 89 -76.0399 90 -76.4904
91 -76.1875 92 -76.0566 93 -76.1984 94 -76.7305 95 -76.3499
96 -76.5513 97 -76.2470 98 -76.4005 99 -76.2657 100 -75.8224
101 -74.7825 102 -38.9261 103 -40.6613 104 -38.9621 105 -40.6134
106 -38.9406 107 -40.7083 108 -38.9693 109 -40.6882 110 -40.4909
111 -40.3438 112 -40.5246 113 -40.2951 114 -40.2379 115 -39.9245
116 -39.1211 117 -38.9565
E-fermi : -1.3458 XC(G=0): -6.1521 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4292 2.00000
2 -21.8898 2.00000
3 -21.8591 2.00000
4 -21.7094 2.00000
5 -21.6286 2.00000
6 -21.6186 2.00000
7 -21.5654 2.00000
8 -21.4892 2.00000
9 -21.4274 2.00000
10 -21.4178 2.00000
11 -21.3910 2.00000
12 -21.3708 2.00000
13 -21.3073 2.00000
14 -21.2596 2.00000
15 -21.1357 2.00000
16 -21.1057 2.00000
17 -21.1034 2.00000
18 -21.0828 2.00000
19 -21.0309 2.00000
20 -20.9736 2.00000
21 -20.9661 2.00000
22 -20.8827 2.00000
23 -20.8679 2.00000
24 -20.7881 2.00000
25 -20.7772 2.00000
26 -20.6882 2.00000
27 -20.6549 2.00000
28 -20.5761 2.00000
29 -20.5480 2.00000
30 -20.5150 2.00000
31 -20.4260 2.00000
32 -20.3893 2.00000
33 -20.3800 2.00000
34 -20.3330 2.00000
35 -20.3065 2.00000
36 -20.2919 2.00000
37 -20.2721 2.00000
38 -20.2213 2.00000
39 -20.1634 2.00000
40 -20.1530 2.00000
41 -20.1395 2.00000
42 -20.1368 2.00000
43 -20.1052 2.00000
44 -20.0881 2.00000
45 -20.0573 2.00000
46 -20.0093 2.00000
47 -19.9929 2.00000
48 -19.9812 2.00000
49 -19.9613 2.00000
50 -19.9207 2.00000
51 -19.8974 2.00000
52 -19.8743 2.00000
53 -19.8636 2.00000
54 -19.8421 2.00000
55 -19.8210 2.00000
56 -19.8136 2.00000
57 -19.7864 2.00000
58 -19.7748 2.00000
59 -19.7567 2.00000
60 -19.7423 2.00000
61 -19.7379 2.00000
62 -19.7112 2.00000
63 -19.6969 2.00000
64 -19.6838 2.00000
65 -19.6621 2.00000
66 -19.6541 2.00000
67 -19.5770 2.00000
68 -19.5649 2.00000
69 -19.5464 2.00000
70 -19.4426 2.00000
71 -11.7314 2.00000
72 -11.2819 2.00000
73 -11.1634 2.00000
74 -10.9706 2.00000
75 -10.9458 2.00000
76 -10.9252 2.00000
77 -10.8328 2.00000
78 -10.7949 2.00000
79 -10.7753 2.00000
80 -10.7574 2.00000
81 -10.4992 2.00000
82 -10.0983 2.00000
83 -10.0092 2.00000
84 -9.9738 2.00000
85 -9.9655 2.00000
86 -9.9591 2.00000
87 -9.9479 2.00000
88 -9.8825 2.00000
89 -9.8730 2.00000
90 -9.7034 2.00000
91 -9.6596 2.00000
92 -9.4870 2.00000
93 -9.1439 2.00000
94 -9.0663 2.00000
95 -8.9580 2.00000
96 -8.9311 2.00000
97 -8.8671 2.00000
98 -8.8252 2.00000
99 -8.7816 2.00000
100 -8.7440 2.00000
101 -8.7221 2.00000
102 -8.6001 2.00000
103 -8.5445 2.00000
104 -8.5079 2.00000
105 -8.4460 2.00000
106 -8.3587 2.00000
107 -8.3173 2.00000
108 -8.2780 2.00000
109 -8.1407 2.00000
110 -8.1259 2.00000
111 -8.0878 2.00000
112 -8.0546 2.00000
113 -8.0396 2.00000
114 -8.0310 2.00000
115 -8.0010 2.00000
116 -7.9907 2.00000
117 -7.9726 2.00000
118 -7.9545 2.00000
119 -7.9066 2.00000
120 -7.8934 2.00000
121 -7.8888 2.00000
122 -7.8584 2.00000
123 -7.8291 2.00000
124 -7.8089 2.00000
125 -7.7940 2.00000
126 -7.7506 2.00000
127 -7.7041 2.00000
128 -7.6980 2.00000
129 -7.6426 2.00000
130 -7.6221 2.00000
131 -7.5868 2.00000
132 -7.5544 2.00000
133 -7.4908 2.00000
134 -7.4832 2.00000
135 -7.4318 2.00000
136 -7.4103 2.00000
137 -7.3870 2.00000
138 -7.2824 2.00000
139 -7.2323 2.00000
140 -7.1043 2.00000
141 -6.9250 2.00000
142 -6.6458 2.00000
143 -6.2193 2.00000
144 -6.0111 2.00000
145 -5.8647 2.00000
146 -5.8063 2.00000
147 -5.7532 2.00000
148 -5.7011 2.00000
149 -5.6858 2.00000
150 -5.6676 2.00000
151 -5.6434 2.00000
152 -5.6114 2.00000
153 -5.5707 2.00000
154 -5.5288 2.00000
155 -5.4936 2.00000
156 -5.4708 2.00000
157 -5.4581 2.00000
158 -5.4536 2.00000
159 -5.3969 2.00000
160 -5.3946 2.00000
161 -5.3778 2.00000
162 -5.3673 2.00000
163 -5.3488 2.00000
164 -5.2930 2.00000
165 -5.2607 2.00000
166 -5.2436 2.00000
167 -5.2153 2.00000
168 -5.1764 2.00000
169 -5.1083 2.00000
170 -5.0670 2.00000
171 -5.0554 2.00000
172 -5.0469 2.00000
173 -5.0138 2.00000
174 -5.0043 2.00000
175 -4.9706 2.00000
176 -4.9459 2.00000
177 -4.9323 2.00000
178 -4.9008 2.00000
179 -4.8764 2.00000
180 -4.8560 2.00000
181 -4.8383 2.00000
182 -4.8307 2.00000
183 -4.8058 2.00000
184 -4.7681 2.00000
185 -4.7433 2.00000
186 -4.7227 2.00000
187 -4.7112 2.00000
188 -4.7015 2.00000
189 -4.6928 2.00000
190 -4.6474 2.00000
191 -4.6122 2.00000
192 -4.6085 2.00000
193 -4.5835 2.00000
194 -4.5492 2.00000
195 -4.5286 2.00000
196 -4.5180 2.00000
197 -4.5018 2.00000
198 -4.4906 2.00000
199 -4.4576 2.00000
200 -4.4250 2.00000
201 -4.3998 2.00000
202 -4.3725 2.00000
203 -4.3404 2.00000
204 -4.3346 2.00000
205 -4.3252 2.00000
206 -4.3020 2.00000
207 -4.2811 2.00000
208 -4.2557 2.00000
209 -4.2466 2.00000
210 -4.2240 2.00000
211 -4.1855 2.00000
212 -4.1583 2.00000
213 -4.1380 2.00000
214 -4.0959 2.00000
215 -4.0743 2.00000
216 -4.0419 2.00000
217 -4.0190 2.00000
218 -3.9779 2.00000
219 -3.9395 2.00000
220 -3.9238 2.00000
221 -3.9130 2.00000
222 -3.8967 2.00000
223 -3.8723 2.00000
224 -3.8515 2.00000
225 -3.8362 2.00000
226 -3.8090 2.00000
227 -3.7917 2.00000
228 -3.7638 2.00000
229 -3.7511 2.00000
230 -3.7299 2.00000
231 -3.7194 2.00000
232 -3.7018 2.00000
233 -3.6691 2.00000
234 -3.6317 2.00000
235 -3.6237 2.00000
236 -3.6037 2.00000
237 -3.5737 2.00000
238 -3.5575 2.00000
239 -3.5197 2.00000
240 -3.5035 2.00000
241 -3.4814 2.00000
242 -3.4472 2.00000
243 -3.4421 2.00000
244 -3.4023 2.00000
245 -3.3863 2.00000
246 -3.3608 2.00000
247 -3.3318 2.00000
248 -3.3179 2.00000
249 -3.3076 2.00000
250 -3.2777 2.00000
251 -3.2484 2.00000
252 -3.2211 2.00000
253 -3.2034 2.00000
254 -3.1863 2.00000
255 -3.1500 2.00000
256 -3.1267 2.00000
257 -3.1166 2.00000
258 -3.0861 2.00000
259 -3.0628 2.00000
260 -3.0579 2.00000
261 -3.0366 2.00000
262 -3.0249 2.00000
263 -3.0057 2.00000
264 -2.9838 2.00000
265 -2.9669 2.00000
266 -2.9603 2.00000
267 -2.9018 2.00000
268 -2.8706 2.00000
269 -2.8501 2.00000
270 -2.8197 2.00000
271 -2.7533 2.00000
272 -2.7294 2.00000
273 -2.7014 2.00000
274 -2.6690 2.00000
275 -2.5793 2.00000
276 -2.5607 2.00000
277 -2.5042 2.00000
278 -2.5013 2.00000
279 -2.4255 2.00000
280 -1.5142 2.00019
281 2.5348 -0.00000
282 3.1347 -0.00000
283 3.6052 -0.00000
284 3.8763 -0.00000
285 4.3702 0.00000
286 4.4669 0.00000
287 4.4978 0.00000
288 4.5753 0.00000
289 4.6056 0.00000
290 4.7645 0.00000
291 4.8380 0.00000
292 4.9080 0.00000
293 5.1608 0.00000
294 5.1927 0.00000
295 5.2321 0.00000
296 5.2860 0.00000
297 5.3461 0.00000
298 5.3623 0.00000
299 5.4051 0.00000
300 5.4685 0.00000
301 5.5759 0.00000
302 5.6220 0.00000
303 5.7086 0.00000
304 5.7493 0.00000
305 5.8597 0.00000
306 5.8754 0.00000
307 5.9424 0.00000
308 6.0014 0.00000
309 6.0517 0.00000
310 6.1054 0.00000
311 6.1879 0.00000
312 6.2181 0.00000
313 6.2386 0.00000
314 6.2651 0.00000
315 6.2872 0.00000
316 6.3355 0.00000
317 6.3702 0.00000
318 6.3943 0.00000
319 6.4147 0.00000
320 6.4513 0.00000
321 6.5193 0.00000
322 6.5376 0.00000
323 6.5648 0.00000
324 6.5937 0.00000
325 6.6300 0.00000
326 6.6478 0.00000
327 6.6653 0.00000
328 6.7331 0.00000
329 6.7649 0.00000
330 6.7811 0.00000
331 6.8068 0.00000
332 6.8269 0.00000
333 6.8460 0.00000
334 6.8672 0.00000
335 6.9013 0.00000
336 6.9348 0.00000
337 6.9422 0.00000
338 6.9946 0.00000
339 7.0155 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4099 2.00000
2 -21.9556 2.00000
3 -21.8093 2.00000
4 -21.7048 2.00000
5 -21.6225 2.00000
6 -21.5984 2.00000
7 -21.5487 2.00000
8 -21.5046 2.00000
9 -21.4434 2.00000
10 -21.4064 2.00000
11 -21.3731 2.00000
12 -21.3213 2.00000
13 -21.2985 2.00000
14 -21.2913 2.00000
15 -21.2639 2.00000
16 -21.2390 2.00000
17 -21.1803 2.00000
18 -21.1762 2.00000
19 -20.9671 2.00000
20 -20.9493 2.00000
21 -20.8306 2.00000
22 -20.8262 2.00000
23 -20.7873 2.00000
24 -20.7389 2.00000
25 -20.7081 2.00000
26 -20.6866 2.00000
27 -20.6538 2.00000
28 -20.6151 2.00000
29 -20.5883 2.00000
30 -20.5250 2.00000
31 -20.4477 2.00000
32 -20.4218 2.00000
33 -20.3310 2.00000
34 -20.3250 2.00000
35 -20.2968 2.00000
36 -20.2429 2.00000
37 -20.2292 2.00000
38 -20.2085 2.00000
39 -20.2025 2.00000
40 -20.1881 2.00000
41 -20.1563 2.00000
42 -20.1310 2.00000
43 -20.0829 2.00000
44 -20.0588 2.00000
45 -20.0429 2.00000
46 -20.0151 2.00000
47 -19.9996 2.00000
48 -19.9825 2.00000
49 -19.9682 2.00000
50 -19.9271 2.00000
51 -19.9097 2.00000
52 -19.8850 2.00000
53 -19.8647 2.00000
54 -19.8415 2.00000
55 -19.8314 2.00000
56 -19.8232 2.00000
57 -19.7789 2.00000
58 -19.7651 2.00000
59 -19.7563 2.00000
60 -19.7542 2.00000
61 -19.7406 2.00000
62 -19.7353 2.00000
63 -19.7299 2.00000
64 -19.7126 2.00000
65 -19.6694 2.00000
66 -19.6499 2.00000
67 -19.5669 2.00000
68 -19.5654 2.00000
69 -19.5454 2.00000
70 -19.4426 2.00000
71 -11.5115 2.00000
72 -11.4044 2.00000
73 -11.1885 2.00000
74 -11.0506 2.00000
75 -11.0152 2.00000
76 -10.8622 2.00000
77 -10.7092 2.00000
78 -10.6531 2.00000
79 -10.6168 2.00000
80 -10.5951 2.00000
81 -10.5881 2.00000
82 -10.5242 2.00000
83 -10.4334 2.00000
84 -10.3417 2.00000
85 -9.9978 2.00000
86 -9.9612 2.00000
87 -9.8793 2.00000
88 -9.7565 2.00000
89 -9.6010 2.00000
90 -9.3279 2.00000
91 -9.2711 2.00000
92 -9.2262 2.00000
93 -9.1922 2.00000
94 -9.1720 2.00000
95 -9.1457 2.00000
96 -9.1163 2.00000
97 -9.0676 2.00000
98 -8.9484 2.00000
99 -8.7810 2.00000
100 -8.7345 2.00000
101 -8.7098 2.00000
102 -8.6743 2.00000
103 -8.5347 2.00000
104 -8.5172 2.00000
105 -8.4632 2.00000
106 -8.3439 2.00000
107 -8.2902 2.00000
108 -8.2423 2.00000
109 -8.1726 2.00000
110 -8.1117 2.00000
111 -8.0531 2.00000
112 -8.0349 2.00000
113 -8.0305 2.00000
114 -8.0213 2.00000
115 -8.0100 2.00000
116 -7.9694 2.00000
117 -7.9480 2.00000
118 -7.9218 2.00000
119 -7.8909 2.00000
120 -7.8794 2.00000
121 -7.8648 2.00000
122 -7.8444 2.00000
123 -7.8008 2.00000
124 -7.7843 2.00000
125 -7.7532 2.00000
126 -7.7489 2.00000
127 -7.7275 2.00000
128 -7.7009 2.00000
129 -7.6736 2.00000
130 -7.6454 2.00000
131 -7.6018 2.00000
132 -7.5759 2.00000
133 -7.5220 2.00000
134 -7.4831 2.00000
135 -7.4530 2.00000
136 -7.4348 2.00000
137 -7.4182 2.00000
138 -7.3378 2.00000
139 -7.1809 2.00000
140 -7.1000 2.00000
141 -6.9134 2.00000
142 -6.6840 2.00000
143 -6.1374 2.00000
144 -6.0212 2.00000
145 -5.8991 2.00000
146 -5.7939 2.00000
147 -5.7427 2.00000
148 -5.7225 2.00000
149 -5.7043 2.00000
150 -5.6911 2.00000
151 -5.6456 2.00000
152 -5.6073 2.00000
153 -5.5800 2.00000
154 -5.5292 2.00000
155 -5.5192 2.00000
156 -5.4783 2.00000
157 -5.4402 2.00000
158 -5.3940 2.00000
159 -5.3623 2.00000
160 -5.3490 2.00000
161 -5.3354 2.00000
162 -5.3066 2.00000
163 -5.2788 2.00000
164 -5.2584 2.00000
165 -5.2446 2.00000
166 -5.2073 2.00000
167 -5.1913 2.00000
168 -5.1623 2.00000
169 -5.1406 2.00000
170 -5.1288 2.00000
171 -5.1087 2.00000
172 -5.0820 2.00000
173 -5.0722 2.00000
174 -5.0485 2.00000
175 -5.0141 2.00000
176 -4.9983 2.00000
177 -4.9787 2.00000
178 -4.9480 2.00000
179 -4.9192 2.00000
180 -4.8908 2.00000
181 -4.8493 2.00000
182 -4.8220 2.00000
183 -4.7901 2.00000
184 -4.7623 2.00000
185 -4.7485 2.00000
186 -4.6909 2.00000
187 -4.6883 2.00000
188 -4.6797 2.00000
189 -4.6411 2.00000
190 -4.6271 2.00000
191 -4.5961 2.00000
192 -4.5935 2.00000
193 -4.5575 2.00000
194 -4.5327 2.00000
195 -4.5220 2.00000
196 -4.4969 2.00000
197 -4.4822 2.00000
198 -4.4548 2.00000
199 -4.4462 2.00000
200 -4.4422 2.00000
201 -4.3847 2.00000
202 -4.3671 2.00000
203 -4.3509 2.00000
204 -4.3026 2.00000
205 -4.2987 2.00000
206 -4.2754 2.00000
207 -4.2595 2.00000
208 -4.2437 2.00000
209 -4.2094 2.00000
210 -4.2002 2.00000
211 -4.1855 2.00000
212 -4.1605 2.00000
213 -4.1249 2.00000
214 -4.0989 2.00000
215 -4.0934 2.00000
216 -4.0716 2.00000
217 -4.0642 2.00000
218 -4.0292 2.00000
219 -3.9847 2.00000
220 -3.9343 2.00000
221 -3.9161 2.00000
222 -3.8849 2.00000
223 -3.8681 2.00000
224 -3.8544 2.00000
225 -3.8382 2.00000
226 -3.8266 2.00000
227 -3.8228 2.00000
228 -3.8031 2.00000
229 -3.7667 2.00000
230 -3.7413 2.00000
231 -3.7291 2.00000
232 -3.7178 2.00000
233 -3.6790 2.00000
234 -3.6615 2.00000
235 -3.6309 2.00000
236 -3.6057 2.00000
237 -3.5864 2.00000
238 -3.5730 2.00000
239 -3.5442 2.00000
240 -3.5063 2.00000
241 -3.4803 2.00000
242 -3.4371 2.00000
243 -3.4154 2.00000
244 -3.3873 2.00000
245 -3.3590 2.00000
246 -3.3435 2.00000
247 -3.3284 2.00000
248 -3.3055 2.00000
249 -3.3002 2.00000
250 -3.2914 2.00000
251 -3.2667 2.00000
252 -3.2366 2.00000
253 -3.1802 2.00000
254 -3.1434 2.00000
255 -3.1219 2.00000
256 -3.1097 2.00000
257 -3.0960 2.00000
258 -3.0895 2.00000
259 -3.0787 2.00000
260 -3.0522 2.00000
261 -3.0355 2.00000
262 -3.0237 2.00000
263 -2.9990 2.00000
264 -2.9864 2.00000
265 -2.9492 2.00000
266 -2.9312 2.00000
267 -2.9093 2.00000
268 -2.8852 2.00000
269 -2.8843 2.00000
270 -2.8233 2.00000
271 -2.7845 2.00000
272 -2.7455 2.00000
273 -2.6731 2.00000
274 -2.6328 2.00000
275 -2.5856 2.00000
276 -2.5836 2.00000
277 -2.5149 2.00000
278 -2.5061 2.00000
279 -2.4663 2.00000
280 -1.5139 1.99952
281 2.8578 -0.00000
282 3.4623 -0.00000
283 3.6460 -0.00000
284 3.6797 -0.00000
285 3.9603 -0.00000
286 4.1534 0.00000
287 4.3144 0.00000
288 4.7148 0.00000
289 4.7544 0.00000
290 4.7867 0.00000
291 4.8099 0.00000
292 4.8315 0.00000
293 4.9370 0.00000
294 5.0703 0.00000
295 5.1045 0.00000
296 5.2175 0.00000
297 5.3266 0.00000
298 5.4128 0.00000
299 5.5474 0.00000
300 5.6141 0.00000
301 5.6762 0.00000
302 5.6930 0.00000
303 5.7496 0.00000
304 5.7936 0.00000
305 5.8088 0.00000
306 5.8731 0.00000
307 6.0007 0.00000
308 6.0718 0.00000
309 6.0915 0.00000
310 6.1126 0.00000
311 6.1406 0.00000
312 6.1701 0.00000
313 6.2375 0.00000
314 6.2647 0.00000
315 6.3198 0.00000
316 6.3632 0.00000
317 6.4093 0.00000
318 6.4358 0.00000
319 6.5126 0.00000
320 6.5181 0.00000
321 6.5317 0.00000
322 6.5866 0.00000
323 6.5943 0.00000
324 6.6388 0.00000
325 6.6528 0.00000
326 6.6705 0.00000
327 6.7127 0.00000
328 6.7345 0.00000
329 6.7664 0.00000
330 6.7944 0.00000
331 6.8141 0.00000
332 6.8480 0.00000
333 6.8691 0.00000
334 6.8722 0.00000
335 6.8922 0.00000
336 6.9237 0.00000
337 6.9408 0.00000
338 6.9652 0.00000
339 6.9896 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4180 2.00000
2 -21.8817 2.00000
3 -21.8154 2.00000
4 -21.7490 2.00000
5 -21.6758 2.00000
6 -21.5888 2.00000
7 -21.5513 2.00000
8 -21.5016 2.00000
9 -21.4748 2.00000
10 -21.3773 2.00000
11 -21.3614 2.00000
12 -21.3501 2.00000
13 -21.2950 2.00000
14 -21.2640 2.00000
15 -21.2558 2.00000
16 -21.2302 2.00000
17 -21.2049 2.00000
18 -21.0668 2.00000
19 -20.9827 2.00000
20 -20.9361 2.00000
21 -20.8889 2.00000
22 -20.8780 2.00000
23 -20.7957 2.00000
24 -20.7612 2.00000
25 -20.7114 2.00000
26 -20.7050 2.00000
27 -20.6253 2.00000
28 -20.5912 2.00000
29 -20.5788 2.00000
30 -20.5451 2.00000
31 -20.4668 2.00000
32 -20.3949 2.00000
33 -20.3789 2.00000
34 -20.3150 2.00000
35 -20.2673 2.00000
36 -20.2530 2.00000
37 -20.2370 2.00000
38 -20.2144 2.00000
39 -20.2017 2.00000
40 -20.1831 2.00000
41 -20.1262 2.00000
42 -20.0972 2.00000
43 -20.0723 2.00000
44 -20.0601 2.00000
45 -20.0290 2.00000
46 -20.0129 2.00000
47 -19.9920 2.00000
48 -19.9586 2.00000
49 -19.9392 2.00000
50 -19.9164 2.00000
51 -19.8952 2.00000
52 -19.8846 2.00000
53 -19.8746 2.00000
54 -19.8610 2.00000
55 -19.8561 2.00000
56 -19.8356 2.00000
57 -19.7967 2.00000
58 -19.7904 2.00000
59 -19.7860 2.00000
60 -19.7785 2.00000
61 -19.7580 2.00000
62 -19.7127 2.00000
63 -19.6904 2.00000
64 -19.6674 2.00000
65 -19.6503 2.00000
66 -19.6283 2.00000
67 -19.6194 2.00000
68 -19.5909 2.00000
69 -19.5539 2.00000
70 -19.4427 2.00000
71 -11.5422 2.00000
72 -11.4511 2.00000
73 -11.1971 2.00000
74 -11.0670 2.00000
75 -10.8588 2.00000
76 -10.8395 2.00000
77 -10.7395 2.00000
78 -10.6808 2.00000
79 -10.6148 2.00000
80 -10.5475 2.00000
81 -10.5248 2.00000
82 -10.4972 2.00000
83 -10.4693 2.00000
84 -10.4601 2.00000
85 -9.9887 2.00000
86 -9.9476 2.00000
87 -9.9189 2.00000
88 -9.8082 2.00000
89 -9.4282 2.00000
90 -9.3313 2.00000
91 -9.2951 2.00000
92 -9.2657 2.00000
93 -9.2261 2.00000
94 -9.1980 2.00000
95 -9.1344 2.00000
96 -9.1102 2.00000
97 -9.0728 2.00000
98 -8.8828 2.00000
99 -8.8388 2.00000
100 -8.6259 2.00000
101 -8.5821 2.00000
102 -8.5521 2.00000
103 -8.4516 2.00000
104 -8.4416 2.00000
105 -8.4285 2.00000
106 -8.3975 2.00000
107 -8.3673 2.00000
108 -8.3524 2.00000
109 -8.3205 2.00000
110 -8.2574 2.00000
111 -8.1579 2.00000
112 -8.1215 2.00000
113 -8.0556 2.00000
114 -8.0394 2.00000
115 -8.0147 2.00000
116 -8.0023 2.00000
117 -7.9657 2.00000
118 -7.9251 2.00000
119 -7.8889 2.00000
120 -7.8600 2.00000
121 -7.8306 2.00000
122 -7.8035 2.00000
123 -7.7805 2.00000
124 -7.7718 2.00000
125 -7.7600 2.00000
126 -7.7359 2.00000
127 -7.7071 2.00000
128 -7.6934 2.00000
129 -7.6402 2.00000
130 -7.6285 2.00000
131 -7.6055 2.00000
132 -7.5916 2.00000
133 -7.5229 2.00000
134 -7.5186 2.00000
135 -7.5018 2.00000
136 -7.3995 2.00000
137 -7.3825 2.00000
138 -7.3597 2.00000
139 -7.2116 2.00000
140 -7.0944 2.00000
141 -6.9376 2.00000
142 -6.6411 2.00000
143 -6.1652 2.00000
144 -6.0334 2.00000
145 -5.8843 2.00000
146 -5.8382 2.00000
147 -5.7395 2.00000
148 -5.6655 2.00000
149 -5.6476 2.00000
150 -5.6040 2.00000
151 -5.5850 2.00000
152 -5.5740 2.00000
153 -5.5563 2.00000
154 -5.5493 2.00000
155 -5.5078 2.00000
156 -5.4657 2.00000
157 -5.4365 2.00000
158 -5.4282 2.00000
159 -5.4086 2.00000
160 -5.3701 2.00000
161 -5.3454 2.00000
162 -5.3273 2.00000
163 -5.3039 2.00000
164 -5.2536 2.00000
165 -5.2093 2.00000
166 -5.1842 2.00000
167 -5.1749 2.00000
168 -5.1587 2.00000
169 -5.1214 2.00000
170 -5.1160 2.00000
171 -5.0796 2.00000
172 -5.0683 2.00000
173 -5.0507 2.00000
174 -5.0290 2.00000
175 -4.9922 2.00000
176 -4.9726 2.00000
177 -4.9572 2.00000
178 -4.9333 2.00000
179 -4.9044 2.00000
180 -4.8854 2.00000
181 -4.8386 2.00000
182 -4.8236 2.00000
183 -4.8112 2.00000
184 -4.7787 2.00000
185 -4.7734 2.00000
186 -4.7579 2.00000
187 -4.7309 2.00000
188 -4.6944 2.00000
189 -4.6871 2.00000
190 -4.6560 2.00000
191 -4.6453 2.00000
192 -4.6140 2.00000
193 -4.5892 2.00000
194 -4.5667 2.00000
195 -4.5305 2.00000
196 -4.4932 2.00000
197 -4.4725 2.00000
198 -4.4475 2.00000
199 -4.4205 2.00000
200 -4.3861 2.00000
201 -4.3773 2.00000
202 -4.3643 2.00000
203 -4.3280 2.00000
204 -4.2897 2.00000
205 -4.2725 2.00000
206 -4.2580 2.00000
207 -4.2426 2.00000
208 -4.2338 2.00000
209 -4.1992 2.00000
210 -4.1743 2.00000
211 -4.1637 2.00000
212 -4.1377 2.00000
213 -4.1316 2.00000
214 -4.0960 2.00000
215 -4.0719 2.00000
216 -4.0701 2.00000
217 -4.0336 2.00000
218 -4.0268 2.00000
219 -3.9959 2.00000
220 -3.9861 2.00000
221 -3.9766 2.00000
222 -3.9484 2.00000
223 -3.9173 2.00000
224 -3.9045 2.00000
225 -3.8693 2.00000
226 -3.8566 2.00000
227 -3.8050 2.00000
228 -3.7785 2.00000
229 -3.7505 2.00000
230 -3.7224 2.00000
231 -3.7061 2.00000
232 -3.6968 2.00000
233 -3.6744 2.00000
234 -3.6691 2.00000
235 -3.6124 2.00000
236 -3.6059 2.00000
237 -3.5947 2.00000
238 -3.5632 2.00000
239 -3.4831 2.00000
240 -3.4778 2.00000
241 -3.4448 2.00000
242 -3.4300 2.00000
243 -3.4183 2.00000
244 -3.4085 2.00000
245 -3.3897 2.00000
246 -3.3419 2.00000
247 -3.3190 2.00000
248 -3.3035 2.00000
249 -3.2767 2.00000
250 -3.2671 2.00000
251 -3.2391 2.00000
252 -3.2261 2.00000
253 -3.2179 2.00000
254 -3.2010 2.00000
255 -3.1608 2.00000
256 -3.1427 2.00000
257 -3.1192 2.00000
258 -3.1047 2.00000
259 -3.0795 2.00000
260 -3.0598 2.00000
261 -3.0379 2.00000
262 -3.0156 2.00000
263 -2.9954 2.00000
264 -2.9655 2.00000
265 -2.9554 2.00000
266 -2.9256 2.00000
267 -2.9184 2.00000
268 -2.8959 2.00000
269 -2.8874 2.00000
270 -2.8680 2.00000
271 -2.7635 2.00000
272 -2.7242 2.00000
273 -2.6851 2.00000
274 -2.6236 2.00000
275 -2.6128 2.00000
276 -2.5868 2.00000
277 -2.5297 2.00000
278 -2.4810 2.00000
279 -2.4476 2.00000
280 -1.5144 2.00053
281 3.0371 -0.00000
282 3.2131 -0.00000
283 3.6257 -0.00000
284 3.6695 -0.00000
285 4.0658 0.00000
286 4.1006 0.00000
287 4.2809 0.00000
288 4.5780 0.00000
289 4.7431 0.00000
290 4.7783 0.00000
291 4.8002 0.00000
292 4.8300 0.00000
293 5.0679 0.00000
294 5.1215 0.00000
295 5.2474 0.00000
296 5.2833 0.00000
297 5.3734 0.00000
298 5.4091 0.00000
299 5.5062 0.00000
300 5.5697 0.00000
301 5.6526 0.00000
302 5.6546 0.00000
303 5.7274 0.00000
304 5.7764 0.00000
305 5.8856 0.00000
306 5.9176 0.00000
307 5.9355 0.00000
308 5.9666 0.00000
309 6.0198 0.00000
310 6.0626 0.00000
311 6.1391 0.00000
312 6.2271 0.00000
313 6.2436 0.00000
314 6.2763 0.00000
315 6.3310 0.00000
316 6.3805 0.00000
317 6.4199 0.00000
318 6.4560 0.00000
319 6.4738 0.00000
320 6.4857 0.00000
321 6.5223 0.00000
322 6.5291 0.00000
323 6.5870 0.00000
324 6.6170 0.00000
325 6.6317 0.00000
326 6.6816 0.00000
327 6.6937 0.00000
328 6.7065 0.00000
329 6.7516 0.00000
330 6.7942 0.00000
331 6.7951 0.00000
332 6.8381 0.00000
333 6.8395 0.00000
334 6.8811 0.00000
335 6.9246 0.00000
336 6.9477 0.00000
337 6.9608 0.00000
338 7.0225 0.00000
339 7.0757 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4002 2.00000
2 -21.9152 2.00000
3 -21.7559 2.00000
4 -21.7398 2.00000
5 -21.6897 2.00000
6 -21.6037 2.00000
7 -21.5685 2.00000
8 -21.5182 2.00000
9 -21.4739 2.00000
10 -21.4416 2.00000
11 -21.3883 2.00000
12 -21.3776 2.00000
13 -21.3014 2.00000
14 -21.2813 2.00000
15 -21.2038 2.00000
16 -21.1866 2.00000
17 -21.1547 2.00000
18 -21.0643 2.00000
19 -21.0478 2.00000
20 -20.9477 2.00000
21 -20.9219 2.00000
22 -20.9004 2.00000
23 -20.8008 2.00000
24 -20.7487 2.00000
25 -20.6999 2.00000
26 -20.6666 2.00000
27 -20.6340 2.00000
28 -20.5594 2.00000
29 -20.5120 2.00000
30 -20.4744 2.00000
31 -20.4292 2.00000
32 -20.4038 2.00000
33 -20.3909 2.00000
34 -20.3217 2.00000
35 -20.2969 2.00000
36 -20.2833 2.00000
37 -20.2293 2.00000
38 -20.1712 2.00000
39 -20.1359 2.00000
40 -20.1256 2.00000
41 -20.1044 2.00000
42 -20.1028 2.00000
43 -20.0904 2.00000
44 -20.0689 2.00000
45 -20.0577 2.00000
46 -20.0345 2.00000
47 -20.0036 2.00000
48 -19.9843 2.00000
49 -19.9573 2.00000
50 -19.9375 2.00000
51 -19.9080 2.00000
52 -19.8827 2.00000
53 -19.8816 2.00000
54 -19.8654 2.00000
55 -19.8506 2.00000
56 -19.8402 2.00000
57 -19.8073 2.00000
58 -19.7929 2.00000
59 -19.7763 2.00000
60 -19.7612 2.00000
61 -19.7488 2.00000
62 -19.7439 2.00000
63 -19.7275 2.00000
64 -19.7141 2.00000
65 -19.6367 2.00000
66 -19.6198 2.00000
67 -19.6126 2.00000
68 -19.5891 2.00000
69 -19.5530 2.00000
70 -19.4427 2.00000
71 -11.3741 2.00000
72 -11.2265 2.00000
73 -11.1699 2.00000
74 -11.1099 2.00000
75 -11.0616 2.00000
76 -10.8849 2.00000
77 -10.8470 2.00000
78 -10.8049 2.00000
79 -10.7778 2.00000
80 -10.6737 2.00000
81 -10.4973 2.00000
82 -10.4438 2.00000
83 -10.3302 2.00000
84 -10.2808 2.00000
85 -10.0257 2.00000
86 -9.9725 2.00000
87 -9.8340 2.00000
88 -9.7236 2.00000
89 -9.5322 2.00000
90 -9.4499 2.00000
91 -9.4335 2.00000
92 -9.2625 2.00000
93 -9.2137 2.00000
94 -9.1288 2.00000
95 -9.0752 2.00000
96 -8.9836 2.00000
97 -8.9095 2.00000
98 -8.8082 2.00000
99 -8.7963 2.00000
100 -8.7640 2.00000
101 -8.7192 2.00000
102 -8.6429 2.00000
103 -8.5328 2.00000
104 -8.4490 2.00000
105 -8.4267 2.00000
106 -8.4175 2.00000
107 -8.3624 2.00000
108 -8.3499 2.00000
109 -8.3232 2.00000
110 -8.2352 2.00000
111 -8.1471 2.00000
112 -8.0576 2.00000
113 -8.0148 2.00000
114 -7.9876 2.00000
115 -7.9830 2.00000
116 -7.9602 2.00000
117 -7.9427 2.00000
118 -7.9320 2.00000
119 -7.8951 2.00000
120 -7.8589 2.00000
121 -7.8498 2.00000
122 -7.8260 2.00000
123 -7.8189 2.00000
124 -7.7864 2.00000
125 -7.7768 2.00000
126 -7.7276 2.00000
127 -7.6917 2.00000
128 -7.6683 2.00000
129 -7.6522 2.00000
130 -7.6407 2.00000
131 -7.6142 2.00000
132 -7.5980 2.00000
133 -7.5248 2.00000
134 -7.5136 2.00000
135 -7.5031 2.00000
136 -7.4615 2.00000
137 -7.3980 2.00000
138 -7.3854 2.00000
139 -7.1445 2.00000
140 -7.1139 2.00000
141 -6.9319 2.00000
142 -6.6838 2.00000
143 -6.0878 2.00000
144 -6.0080 2.00000
145 -5.8607 2.00000
146 -5.8241 2.00000
147 -5.7572 2.00000
148 -5.7081 2.00000
149 -5.6861 2.00000
150 -5.6257 2.00000
151 -5.6086 2.00000
152 -5.5741 2.00000
153 -5.5482 2.00000
154 -5.5139 2.00000
155 -5.5099 2.00000
156 -5.4654 2.00000
157 -5.4545 2.00000
158 -5.3870 2.00000
159 -5.3733 2.00000
160 -5.3450 2.00000
161 -5.3191 2.00000
162 -5.3123 2.00000
163 -5.2685 2.00000
164 -5.2635 2.00000
165 -5.2460 2.00000
166 -5.2358 2.00000
167 -5.2050 2.00000
168 -5.1556 2.00000
169 -5.1516 2.00000
170 -5.1364 2.00000
171 -5.0888 2.00000
172 -5.0762 2.00000
173 -5.0459 2.00000
174 -5.0272 2.00000
175 -5.0052 2.00000
176 -4.9436 2.00000
177 -4.9381 2.00000
178 -4.9074 2.00000
179 -4.8970 2.00000
180 -4.8638 2.00000
181 -4.8564 2.00000
182 -4.8218 2.00000
183 -4.8075 2.00000
184 -4.7898 2.00000
185 -4.7723 2.00000
186 -4.7627 2.00000
187 -4.7526 2.00000
188 -4.7259 2.00000
189 -4.6965 2.00000
190 -4.6668 2.00000
191 -4.6330 2.00000
192 -4.5942 2.00000
193 -4.5621 2.00000
194 -4.5248 2.00000
195 -4.5120 2.00000
196 -4.4747 2.00000
197 -4.4565 2.00000
198 -4.4342 2.00000
199 -4.4192 2.00000
200 -4.3900 2.00000
201 -4.3500 2.00000
202 -4.3422 2.00000
203 -4.3053 2.00000
204 -4.2856 2.00000
205 -4.2657 2.00000
206 -4.2620 2.00000
207 -4.2253 2.00000
208 -4.2055 2.00000
209 -4.2027 2.00000
210 -4.1878 2.00000
211 -4.1814 2.00000
212 -4.1576 2.00000
213 -4.1450 2.00000
214 -4.1368 2.00000
215 -4.0920 2.00000
216 -4.0590 2.00000
217 -4.0372 2.00000
218 -3.9982 2.00000
219 -3.9806 2.00000
220 -3.9766 2.00000
221 -3.9602 2.00000
222 -3.9362 2.00000
223 -3.8958 2.00000
224 -3.8883 2.00000
225 -3.8757 2.00000
226 -3.8678 2.00000
227 -3.8222 2.00000
228 -3.8008 2.00000
229 -3.7863 2.00000
230 -3.7776 2.00000
231 -3.7377 2.00000
232 -3.7212 2.00000
233 -3.6935 2.00000
234 -3.6774 2.00000
235 -3.6359 2.00000
236 -3.6089 2.00000
237 -3.5963 2.00000
238 -3.5701 2.00000
239 -3.5510 2.00000
240 -3.5264 2.00000
241 -3.4877 2.00000
242 -3.4386 2.00000
243 -3.4198 2.00000
244 -3.3811 2.00000
245 -3.3520 2.00000
246 -3.3398 2.00000
247 -3.3356 2.00000
248 -3.2641 2.00000
249 -3.2545 2.00000
250 -3.2390 2.00000
251 -3.2138 2.00000
252 -3.2091 2.00000
253 -3.1906 2.00000
254 -3.1662 2.00000
255 -3.1503 2.00000
256 -3.1197 2.00000
257 -3.1129 2.00000
258 -3.0779 2.00000
259 -3.0689 2.00000
260 -3.0646 2.00000
261 -3.0423 2.00000
262 -3.0208 2.00000
263 -2.9945 2.00000
264 -2.9698 2.00000
265 -2.9378 2.00000
266 -2.9373 2.00000
267 -2.9232 2.00000
268 -2.8901 2.00000
269 -2.8853 2.00000
270 -2.8819 2.00000
271 -2.7899 2.00000
272 -2.7431 2.00000
273 -2.7330 2.00000
274 -2.5922 2.00000
275 -2.5735 2.00000
276 -2.5571 2.00000
277 -2.5374 2.00000
278 -2.5302 2.00000
279 -2.5011 2.00000
280 -1.5140 1.99976
281 3.2660 -0.00000
282 3.5343 -0.00000
283 3.7984 -0.00000
284 4.0365 0.00000
285 4.0700 0.00000
286 4.0900 0.00000
287 4.1079 0.00000
288 4.1760 0.00000
289 4.4352 0.00000
290 4.4759 0.00000
291 4.6297 0.00000
292 4.6623 0.00000
293 4.8227 0.00000
294 4.9906 0.00000
295 5.1157 0.00000
296 5.1946 0.00000
297 5.2851 0.00000
298 5.3881 0.00000
299 5.4706 0.00000
300 5.5670 0.00000
301 5.6318 0.00000
302 5.6817 0.00000
303 5.7381 0.00000
304 5.8164 0.00000
305 5.9231 0.00000
306 5.9959 0.00000
307 6.0841 0.00000
308 6.1164 0.00000
309 6.1351 0.00000
310 6.2189 0.00000
311 6.2767 0.00000
312 6.2997 0.00000
313 6.3115 0.00000
314 6.3545 0.00000
315 6.3821 0.00000
316 6.4473 0.00000
317 6.4596 0.00000
318 6.5019 0.00000
319 6.5312 0.00000
320 6.5605 0.00000
321 6.5680 0.00000
322 6.6015 0.00000
323 6.6696 0.00000
324 6.6979 0.00000
325 6.7032 0.00000
326 6.7393 0.00000
327 6.7430 0.00000
328 6.7665 0.00000
329 6.8011 0.00000
330 6.8393 0.00000
331 6.8660 0.00000
332 6.8916 0.00000
333 6.9079 0.00000
334 6.9200 0.00000
335 6.9335 0.00000
336 6.9420 0.00000
337 6.9597 0.00000
338 6.9951 0.00000
339 7.0391 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
19.211 26.809 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.809 37.415 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.989 -0.000 0.000 14.909 -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
13.356 -7.078 0.200 0.017 0.076 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.011 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.076 -0.042 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57517.18908 57460.69114-69123.44391 -95.12761 387.89186 -134.30674
Hartree 67436.90983 67159.44660-56815.63208 1.94027 438.53132 -103.30315
E(xc) -2610.59414 -2609.04577 -2610.47093 0.62316 -0.19674 -0.26081
Local ************************118035.30925 95.30555 -848.99304 212.33696
n-local -798.61716 -795.75012 -783.94968 -11.90014 -5.06834 0.56508
augment 335.32014 332.27304 329.93595 1.13164 1.89695 1.51665
Kinetic 10526.61851 10478.12377 10438.99701 15.26151 29.09774 19.43244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4725810 -25.2147818 -45.6571864 7.2343760 3.1597480 -4.0195766
in kB -13.3047220 -18.1607357 -32.8842067 5.2104988 2.2757821 -2.8950664
external PRESSURE = -21.4498881 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
-----------------------------------------------------------------------------------------------
0.478E+01 0.110E+02 0.734E+02 -.433E+01 -.102E+02 -.733E+02 -.442E+00 -.728E+00 -.479E-01 -.270E-04 -.994E-04 -.273E-03
0.229E+01 0.780E+01 0.231E+03 -.245E+01 -.759E+01 -.231E+03 0.812E-01 -.257E+00 -.306E+00 -.908E-05 -.505E-04 0.148E-03
0.431E+02 0.567E+02 -.457E+03 -.431E+02 -.577E+02 0.458E+03 0.149E-01 0.878E+00 -.230E+00 0.691E-04 -.276E-03 0.363E-03
0.243E+01 -.908E+01 0.508E+03 -.275E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.763E-04 -.697E-04 0.265E-03
0.184E+02 0.268E+00 -.767E+02 -.156E+02 0.107E+01 0.773E+02 -.294E+01 -.830E+00 -.125E+01 -.929E-04 -.578E-04 -.442E-03
0.814E+01 0.287E+00 0.375E+03 -.796E+01 -.106E+00 -.375E+03 -.184E+00 -.166E+00 0.294E+00 -.643E-04 -.470E-04 0.413E-03
-.850E+01 0.516E+01 -.215E+03 0.189E+01 -.260E+01 0.216E+03 0.673E+01 -.249E+01 -.614E+00 0.579E-04 -.121E-03 -.112E-03
-.313E+00 -.145E+00 0.743E+02 0.185E+00 -.952E-01 -.741E+02 0.177E-01 0.259E-03 0.241E-01 -.396E-06 0.703E-04 -.229E-03
-.352E+00 0.560E+01 0.227E+03 0.228E+00 -.525E+01 -.227E+03 0.873E-01 -.351E+00 -.255E+00 0.772E-05 0.108E-04 0.193E-03
0.215E+02 -.710E+02 -.468E+03 -.243E+02 0.692E+02 0.464E+03 0.294E+01 0.169E+01 0.381E+01 -.402E-05 0.373E-03 0.791E-03
0.323E+01 -.146E+02 0.509E+03 -.347E+01 0.172E+02 -.510E+03 0.227E+00 -.262E+01 0.162E+01 0.694E-04 0.172E-03 0.134E-03
0.101E+02 0.354E+01 -.103E+03 -.964E+01 -.388E+01 0.102E+03 -.186E+00 0.190E+00 0.760E+00 -.107E-03 0.375E-04 -.244E-03
0.661E+01 -.219E+01 0.373E+03 -.655E+01 0.218E+01 -.374E+03 -.833E-01 -.167E-01 0.383E+00 -.707E-04 0.115E-03 0.386E-03
0.610E+00 0.214E+02 -.273E+03 -.291E+00 -.201E+02 0.274E+03 -.191E+00 -.157E+01 -.109E+01 -.547E-05 0.674E-04 0.424E-04
-.398E+01 -.166E+01 0.812E+02 0.405E+01 0.121E+01 -.817E+02 -.356E-01 0.405E+00 0.256E+00 0.568E-04 -.855E-04 -.200E-03
-.648E+01 0.633E+01 0.227E+03 0.647E+01 -.605E+01 -.227E+03 0.790E-01 -.317E+00 0.250E+00 -.590E-05 -.192E-04 0.164E-03
-.467E+02 0.864E+02 -.493E+03 0.438E+02 -.825E+02 0.491E+03 0.294E+01 -.382E+01 0.235E+01 -.163E-04 -.171E-03 0.260E-03
-.596E+01 -.430E+01 0.511E+03 0.557E+01 0.710E+01 -.513E+03 0.444E+00 -.281E+01 0.157E+01 0.182E-04 -.109E-03 0.378E-03
0.107E+01 -.169E+02 -.649E+02 -.168E+01 0.181E+02 0.645E+02 0.375E+00 -.365E+00 0.205E+00 0.913E-04 -.985E-04 -.446E-03
-.125E+01 0.714E+00 0.381E+03 0.129E+01 -.684E+00 -.380E+03 -.251E-01 0.328E-01 -.334E+00 0.703E-06 -.559E-04 0.442E-03
-.109E+02 -.234E+02 -.228E+03 0.136E+02 0.231E+02 0.227E+03 -.275E+01 0.369E+00 0.140E+01 -.275E-05 -.805E-04 -.126E-03
-.265E+01 -.851E+01 0.744E+02 0.247E+01 0.751E+01 -.741E+02 0.127E+00 0.916E+00 -.202E+00 0.564E-04 0.106E-03 -.264E-03
0.874E-02 0.451E+01 0.232E+03 0.357E+00 -.430E+01 -.232E+03 -.308E+00 -.196E+00 0.248E+00 -.333E-04 0.258E-04 0.186E-03
-.400E+02 -.714E+02 -.479E+03 0.349E+02 0.727E+02 0.483E+03 0.485E+01 -.149E+01 -.369E+01 0.205E-04 0.181E-03 0.622E-03
-.672E+01 -.681E+01 0.512E+03 0.619E+01 0.960E+01 -.513E+03 0.571E+00 -.279E+01 0.160E+01 0.138E-04 0.150E-03 0.275E-03
-.322E+01 0.432E+01 -.103E+03 0.230E+01 -.579E+01 0.102E+03 0.131E+01 0.829E+00 0.234E+01 0.823E-04 0.518E-04 -.309E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.220E+00 0.373E+00 -.657E-01 -.136E-04 0.116E-03 0.440E-03
-.245E+02 0.136E+02 -.280E+03 0.219E+02 -.147E+02 0.279E+03 0.255E+01 0.106E+01 0.644E+00 -.804E-05 0.759E-04 -.633E-04
-.246E+02 0.233E+02 -.556E+03 0.278E+02 -.225E+02 0.554E+03 -.327E+01 -.709E+00 0.235E+01 -.169E-04 0.112E-03 0.664E-03
-.484E+01 0.661E+02 -.572E+03 0.262E+01 -.643E+02 0.570E+03 0.226E+01 -.142E+01 0.264E+01 -.739E-05 -.157E-03 0.615E-03
0.198E+02 -.186E+02 -.576E+03 -.170E+02 0.199E+02 0.573E+03 0.996E+00 -.253E+01 0.488E+01 -.232E-03 0.278E-03 0.940E-03
0.768E+02 -.485E+02 0.902E+03 -.966E+02 0.416E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.127E-03 -.274E-03 -.347E-05
0.522E+02 -.251E+02 -.115E+03 -.625E+02 0.372E+02 0.128E+03 0.103E+02 -.122E+02 -.129E+02 -.191E-03 -.180E-03 -.485E-03
0.108E+03 0.537E+01 0.457E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.172E+01 -.244E+00 0.741E-05 -.907E-04 0.480E-03
0.905E+02 0.979E+02 -.346E+03 -.100E+03 -.108E+03 0.327E+03 0.994E+01 0.100E+02 0.187E+02 -.494E-04 -.453E-03 0.226E-03
-.378E+02 0.794E+02 0.863E+03 0.312E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.144E+02 0.631E-04 -.216E-03 -.728E-04
-.618E+02 -.287E+02 0.698E+02 0.802E+02 0.383E+02 -.788E+02 -.184E+02 -.977E+01 0.897E+01 -.146E-03 -.182E-03 -.568E-03
-.858E+02 0.651E+01 0.447E+03 0.107E+03 -.908E+01 -.447E+03 -.211E+02 0.250E+01 -.611E-01 -.385E-04 -.985E-04 0.548E-03
0.265E+02 -.270E+02 -.622E+03 -.185E+02 0.137E+02 0.637E+03 -.798E+01 0.133E+02 -.148E+02 -.475E-04 0.290E-03 0.631E-03
0.167E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.437E+01 -.102E-03 -.415E-05 0.693E-03
0.629E+02 -.953E+01 -.926E+02 -.767E+02 0.676E+01 0.771E+02 0.132E+02 0.209E+01 0.167E+02 0.183E-03 -.583E-04 -.715E-03
0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.442E+01 -.819E-04 -.105E-03 0.592E-03
0.472E+02 -.898E+02 -.325E+03 -.522E+02 0.108E+03 0.342E+03 0.504E+01 -.179E+02 -.161E+02 -.119E-03 -.104E-03 -.427E-03
-.214E+02 0.977E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.184E-04 -.709E-04 -.202E-03
0.797E+02 0.877E+02 -.866E+03 -.828E+02 -.720E+02 0.897E+03 0.302E+01 -.158E+02 -.312E+02 0.292E-03 -.521E-03 0.683E-03
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.735E-04 -.189E-03 0.357E-05
-.569E+02 0.109E+03 -.951E+03 0.609E+02 -.117E+03 0.973E+03 -.396E+01 0.727E+01 -.225E+02 0.195E-04 0.586E-04 0.722E-03
0.901E+02 -.466E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.256E-03 -.285E-03 0.367E-03
0.732E+02 -.456E+02 -.689E+02 -.886E+02 0.548E+02 0.783E+02 0.151E+02 -.897E+01 -.982E+01 -.716E-04 0.184E-03 -.573E-03
0.103E+03 -.261E+00 0.455E+03 -.127E+03 -.120E+01 -.454E+03 0.241E+02 0.151E+01 -.432E+00 0.642E-04 0.121E-03 0.530E-03
-.644E+02 -.126E+02 -.442E+03 0.802E+02 -.123E-01 0.429E+03 -.158E+02 0.128E+02 0.135E+02 -.577E-04 0.537E-03 0.426E-03
-.456E+02 0.852E+02 0.859E+03 0.398E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.135E-03 0.329E-03 -.293E-03
-.519E+02 -.409E+02 0.583E+02 0.663E+02 0.514E+02 -.693E+02 -.145E+02 -.104E+02 0.110E+02 -.144E-03 0.158E-03 -.330E-03
-.892E+02 0.389E+01 0.446E+03 0.111E+03 -.561E+01 -.446E+03 -.219E+02 0.170E+01 -.186E+00 -.409E-04 0.406E-04 0.558E-03
-.678E+02 0.799E+02 -.700E+03 0.884E+02 -.875E+02 0.717E+03 -.206E+02 0.766E+01 -.168E+02 -.497E-04 -.210E-03 0.646E-03
0.988E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.248E+01 -.114E-03 0.303E-03 0.624E-03
0.469E+02 0.318E+02 -.146E+03 -.584E+02 -.360E+02 0.128E+03 0.115E+02 0.413E+01 0.172E+02 0.988E-04 0.106E-03 -.281E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.375E+01 -.112E-03 0.136E-03 0.490E-03
0.574E+02 0.118E+02 -.405E+03 -.693E+02 -.987E+01 0.422E+03 0.120E+02 -.198E+01 -.168E+02 -.663E-04 0.851E-04 -.106E-03
-.357E+02 0.764E+02 0.131E+03 0.451E+02 -.955E+02 -.117E+03 -.934E+01 0.192E+02 -.132E+02 0.336E-04 0.117E-03 -.243E-03
-.411E+02 -.395E+02 0.345E+03 0.520E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.672E-04 0.279E-04 0.164E-03
-.919E+02 -.558E+02 -.952E+03 0.101E+03 0.623E+02 0.977E+03 -.849E+01 -.656E+01 -.246E+02 0.154E-03 0.316E-03 0.129E-02
0.683E+02 -.482E+02 0.908E+03 -.897E+02 0.415E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.284E-05 -.244E-03 0.132E-03
0.532E+02 -.171E+02 -.117E+03 -.662E+02 0.308E+02 0.132E+03 0.131E+02 -.138E+02 -.144E+02 0.203E-03 -.205E-03 -.553E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.110E-03 -.800E-04 0.663E-03
-.204E+02 0.109E+03 -.352E+03 0.100E+02 -.123E+03 0.333E+03 0.104E+02 0.142E+02 0.185E+02 0.156E-03 -.410E-03 -.734E-04
-.579E+02 0.822E+02 0.856E+03 0.545E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.195E-03 -.256E-03 0.113E-03
-.788E+02 -.457E+02 0.117E+03 0.968E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.663E-04 -.159E-03 -.580E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.186E-04 -.849E-04 0.353E-03
-.778E+02 -.103E+03 -.498E+03 0.881E+02 0.127E+03 0.492E+03 -.102E+02 -.236E+02 0.598E+01 -.112E-03 -.647E-04 0.452E-03
0.122E+00 0.701E+02 0.696E+03 0.305E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.841E-04 -.803E-04 0.648E-03
0.809E+01 0.629E+02 -.129E+03 -.124E+02 -.790E+02 0.114E+03 0.539E+01 0.157E+02 0.123E+02 -.184E-03 -.225E-03 -.327E-03
0.543E+01 -.823E+02 0.642E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.596E-04 -.160E-03 0.747E-03
-.860E+01 -.144E+03 -.321E+03 0.118E+01 0.166E+03 0.335E+03 0.745E+01 -.211E+02 -.140E+02 0.187E-03 -.921E-06 -.432E-03
-.312E+02 0.591E+02 0.146E+03 0.364E+02 -.742E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.243E-04 -.426E-04 -.937E-04
0.134E+02 0.209E+03 -.908E+03 -.192E+02 -.233E+03 0.924E+03 0.574E+01 0.238E+02 -.159E+02 -.223E-03 -.478E-03 0.854E-03
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.333E+01 -.163E+02 0.907E+01 0.633E-04 -.156E-03 0.311E-04
0.752E+02 0.110E+03 -.100E+04 -.884E+02 -.111E+03 0.103E+04 0.132E+02 0.750E+00 -.301E+02 0.140E-03 -.550E-03 0.113E-02
0.702E+02 -.467E+02 0.904E+03 -.924E+02 0.408E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.917E-04 -.315E-03 0.447E-03
0.464E+02 -.592E+02 -.112E+03 -.576E+02 0.714E+02 0.127E+03 0.109E+02 -.121E+02 -.154E+02 0.235E-03 0.185E-03 -.718E-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 0.851E-04 0.924E-04 0.750E-03
-.277E+02 0.524E+01 -.493E+03 0.303E+02 -.210E+02 0.483E+03 -.249E+01 0.158E+02 0.104E+02 -.836E-04 0.400E-03 0.573E-03
-.555E+02 0.823E+02 0.856E+03 0.511E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.962E-04 0.340E-03 0.163E-04
-.600E+02 -.361E+02 0.804E+02 0.751E+02 0.481E+02 -.934E+02 -.151E+02 -.119E+02 0.130E+02 0.728E-05 0.147E-03 -.278E-03
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.346E-05 0.122E-03 0.394E-03
-.107E+03 0.571E+02 -.651E+03 0.125E+03 -.651E+02 0.659E+03 -.182E+02 0.808E+01 -.782E+01 -.114E-04 -.258E-03 0.255E-03
0.463E+01 0.491E+02 0.701E+03 -.469E+01 -.641E+02 -.705E+03 0.122E+00 0.150E+02 0.389E+01 0.920E-04 0.349E-03 0.528E-03
0.442E+02 0.627E+02 -.179E+03 -.578E+02 -.768E+02 0.164E+03 0.129E+02 0.145E+02 0.172E+02 -.112E-04 0.230E-03 -.470E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.388E+01 0.869E-04 0.153E-03 0.614E-03
0.261E+02 0.173E+02 -.390E+03 -.363E+02 -.110E+02 0.402E+03 0.102E+02 -.633E+01 -.125E+02 0.555E-04 0.364E-04 -.196E-03
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.599E-04 0.113E-03 -.129E-03
0.414E+02 -.884E+02 -.629E+03 -.515E+02 0.864E+02 0.607E+03 0.951E+01 0.182E+01 0.220E+02 0.491E-04 0.616E-03 0.120E-02
-.231E+02 -.528E+02 0.301E+03 0.288E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.369E-04 0.879E-04 0.163E-03
0.993E+02 -.143E+03 -.858E+03 -.114E+03 0.159E+03 0.873E+03 0.129E+02 -.150E+02 -.153E+02 -.178E-03 0.626E-03 0.157E-02
-.571E+01 0.898E+02 -.955E+03 0.133E+02 -.939E+02 0.976E+03 -.784E+01 0.469E+01 -.209E+02 -.174E-03 -.265E-04 0.132E-02
0.378E+01 0.678E+01 -.484E+03 -.258E+02 0.151E+02 0.476E+03 0.219E+02 -.220E+02 0.742E+01 0.103E-03 -.344E-03 0.453E-03
-.775E+02 -.159E+03 -.950E+03 0.104E+03 0.152E+03 0.978E+03 -.260E+02 0.714E+01 -.281E+02 -.316E-03 -.146E-03 0.669E-03
-.927E+02 0.830E+01 -.929E+03 0.114E+03 0.231E+02 0.939E+03 -.208E+02 -.313E+02 -.105E+02 -.654E-04 0.175E-03 0.156E-02
0.889E+02 -.151E+03 -.706E+03 -.103E+03 0.173E+03 0.679E+03 0.148E+02 -.226E+02 0.281E+02 0.192E-03 0.468E-03 0.133E-02
-.337E+02 -.988E+01 -.905E+03 0.902E+01 0.101E+02 0.925E+03 0.241E+02 0.210E+00 -.208E+02 -.353E-03 0.266E-03 0.111E-02
0.104E+03 -.104E+03 -.702E+03 -.130E+03 0.122E+03 0.735E+03 0.242E+02 -.162E+02 -.321E+02 -.528E-03 0.312E-03 0.755E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.112E-04 -.250E-04 -.774E-05
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.896E-05 -.431E-04 -.570E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.306E-04 0.160E-04 0.122E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.112E-04 0.586E-04 -.146E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.141E-04 -.398E-05 0.138E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.749E-05 -.579E-04 -.120E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.115E-04 0.179E-04 0.413E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.929E-05 0.670E-04 -.827E-04
-.338E+02 0.385E+02 -.272E+02 0.396E+02 -.415E+02 0.227E+02 -.577E+01 0.299E+01 0.441E+01 0.162E-06 -.517E-04 0.198E-04
0.458E+02 0.542E+02 -.963E+02 -.516E+02 -.588E+02 0.930E+02 0.579E+01 0.460E+01 0.335E+01 -.298E-04 -.113E-03 0.454E-04
0.476E+02 -.759E+02 -.145E+03 -.526E+02 0.825E+02 0.145E+03 0.500E+01 -.661E+01 0.529E+00 -.106E-03 0.650E-05 0.125E-03
-.257E+02 0.751E+02 -.163E+03 0.283E+02 -.830E+02 0.163E+03 -.253E+01 0.777E+01 -.508E+00 0.394E-04 -.424E-04 0.243E-03
0.284E+02 -.334E+01 -.202E+03 -.321E+02 0.936E+00 0.209E+03 0.378E+01 0.248E+01 -.672E+01 0.251E-04 0.604E-04 0.288E-03
-.859E+02 -.116E+01 -.159E+03 0.918E+02 0.137E+01 0.160E+03 -.723E+01 -.168E+00 -.186E+01 -.305E-04 0.501E-04 0.122E-03
-.562E+02 0.263E+02 -.133E+03 0.649E+02 -.313E+02 0.135E+03 -.764E+01 0.439E+01 -.197E+01 -.131E-03 0.639E-04 0.857E-04
0.406E+02 -.329E+02 -.603E+02 -.423E+02 0.335E+02 0.528E+02 0.251E+01 -.103E+01 0.778E+01 -.360E-04 0.419E-04 0.237E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.309E+02 0.909E+02 0.952E-12 0.263E-12 0.198E-11 0.140E+03 0.310E+02 -.909E+02 -.545E-03 0.691E-03 0.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.006136 0.069395 0.059918
3.64319 1.18663 7.19093 -0.075904 -0.051289 -0.086227
2.95090 0.85786 14.26307 -0.074212 -0.038949 -0.099444
0.98016 3.85214 3.50165 -0.003704 -0.025208 -0.036684
0.91191 3.70066 10.83196 -0.164266 0.510683 -0.651430
3.42637 3.59238 5.35134 -0.005939 0.013733 -0.091398
3.36054 3.36263 12.55796 0.113767 0.071044 0.102034
1.25716 6.12920 8.94385 -0.110860 -0.241103 0.219598
3.70061 6.06168 7.17946 -0.037328 -0.001024 0.031579
3.21080 5.74970 14.47925 0.120100 -0.043529 -0.109164
1.10768 8.70983 3.42919 -0.003629 -0.005386 -0.047132
0.86185 8.51466 10.85531 0.248799 -0.151673 -0.109908
3.50580 8.47334 5.34819 -0.024545 -0.026683 -0.094795
3.36856 8.17922 12.62829 0.127201 -0.244960 0.056776
6.08976 1.66641 9.05526 0.033810 -0.048476 -0.230372
8.47391 0.94253 7.21552 0.072936 -0.036009 -0.117147
7.93454 1.17995 14.44972 0.081641 0.025647 -0.049702
5.81565 3.57445 3.47499 0.050531 -0.008844 -0.023385
5.84833 4.11701 10.79491 -0.240307 0.862661 -0.187888
8.25403 3.36542 5.37144 0.010809 0.062293 -0.097245
8.17340 3.43443 12.55364 -0.022463 0.023399 -0.003153
6.16166 6.59339 9.01815 -0.053407 -0.087346 0.102832
8.53625 5.87040 7.14229 0.057021 0.020101 0.014348
7.97100 6.39022 15.23789 -0.196231 -0.164230 -0.049106
5.88685 8.45173 3.45303 0.041696 0.002247 -0.010288
5.75108 8.99104 10.84739 0.392843 -0.638370 0.551961
8.35242 8.26439 5.29994 0.008322 0.013117 -0.119676
8.20107 8.33267 12.75638 0.030421 -0.012957 0.016049
9.40339 3.76126 15.25282 -0.074433 0.035273 0.047999
5.29550 2.09557 15.18944 0.039545 0.360108 0.191848
5.47739 5.01045 16.28282 3.824319 -1.281171 1.489591
0.69799 0.14651 2.41642 -0.012341 -0.017688 0.023516
0.79461 0.27824 10.26788 -0.107265 0.001757 -0.056135
2.93808 2.34424 6.28344 0.005896 0.005134 0.039821
2.91470 1.81488 12.93207 -0.015319 -0.074571 0.010859
1.50512 2.61629 2.51596 0.002489 0.038991 0.013945
1.52236 2.69321 9.71735 -0.018199 -0.160865 -0.060842
4.07524 4.76882 6.27120 0.020525 -0.067809 -0.003282
3.49721 4.25322 13.93205 0.034149 0.005036 0.119574
4.53334 3.00847 4.30796 0.030302 -0.021269 0.015359
4.37021 3.65170 11.25589 -0.546050 -0.684811 1.201415
2.17067 4.24195 4.54961 -0.036860 0.020423 0.023136
1.93663 3.96701 12.02372 0.030405 0.012106 0.018330
2.60550 0.68284 8.34240 0.024257 -0.005473 -0.009791
1.48257 0.67239 14.94181 -0.067064 -0.031278 -0.021981
0.13701 1.40821 7.86991 -0.032666 0.027615 -0.020505
8.74354 2.23329 15.42734 0.004122 0.001798 -0.013266
0.49536 5.06854 2.56549 -0.005686 -0.017621 0.026277
0.69133 5.13438 10.09884 -0.281509 0.175667 -0.481280
3.00486 7.23003 6.27931 -0.013979 0.047989 -0.002965
3.69092 6.69621 13.22075 0.076479 0.131048 0.324446
1.61609 7.42942 2.49391 0.004552 0.004704 0.024681
1.40408 7.58213 9.65039 -0.023797 0.141167 0.060652
4.11017 9.66701 6.28089 0.019659 -0.023025 0.028526
3.67433 9.20583 13.84994 0.001310 0.035131 0.033101
4.64460 7.88531 4.34328 0.010535 0.003389 0.037081
4.28641 8.47814 11.32577 0.122886 -0.013977 -0.054977
2.27596 9.10900 4.49739 -0.011735 0.024118 0.038475
1.82185 8.40899 12.17022 0.020917 -0.022531 0.021308
2.70045 5.62431 8.39224 0.063044 0.020876 -0.063998
0.28041 6.25708 7.65577 -0.009183 0.065897 -0.073457
8.95579 5.21529 15.92054 0.144691 -0.024678 0.044168
5.43753 9.62382 2.44379 0.010229 -0.013229 0.017086
5.60880 0.78033 10.33861 0.060851 -0.056003 0.250855
7.96584 1.89758 6.00423 -0.026125 0.022481 0.043851
7.65135 1.95410 13.02831 0.014685 -0.042501 0.026249
6.33914 2.30596 2.53196 -0.012300 0.025555 0.010992
6.42018 3.16217 9.60558 0.078030 -0.054672 0.197607
8.56655 4.33340 6.63840 -0.010895 -0.085780 -0.028599
9.00387 4.16114 13.72250 0.081022 0.017299 0.017803
9.50238 3.20729 4.35038 0.048993 -0.032816 0.006239
9.22310 3.17975 11.40751 1.086245 -0.332277 -1.745358
6.98005 3.94776 4.55312 -0.041286 0.012130 0.018788
6.87983 4.24018 12.05118 0.031861 -0.013123 -0.028693
7.39455 0.94838 8.42524 -0.095225 0.025383 0.085982
6.50902 0.96148 15.24238 0.009209 -0.171411 -0.035800
4.95317 1.81032 7.91203 0.076972 0.016493 0.094617
3.83157 1.47814 15.50385 -0.071874 -0.126660 -0.020963
5.40081 4.76328 2.47208 -0.007960 -0.003108 -0.004481
5.72889 5.64051 10.25825 -0.197461 0.058274 -0.334195
8.05086 6.77733 5.88571 -0.033022 0.038874 0.010026
8.17970 6.99169 13.70510 0.182257 0.063024 -0.057602
6.37924 7.16884 2.51406 0.010496 0.018875 0.017728
6.31915 8.09314 9.62248 -0.019933 0.126431 -0.045118
8.66875 9.20291 6.59193 0.011526 -0.021837 0.024878
8.64177 9.52592 13.90777 0.013254 0.062684 0.004824
9.59971 8.13111 4.27945 0.060487 -0.028253 0.023920
9.12757 8.07245 11.38136 -0.719645 0.417169 1.654921
7.08244 8.86113 4.48485 -0.050158 0.037569 0.004646
6.75534 8.82590 12.16095 0.007192 0.005700 -0.020043
7.56425 6.05952 8.42406 -0.023470 -0.005920 -0.000249
6.52601 5.65771 15.17844 -0.600534 -0.268811 0.082289
5.06937 6.63853 7.82524 0.010234 0.021598 -0.041811
4.11452 5.73671 15.92422 -2.034215 0.674171 -0.768481
5.55067 3.34364 16.18774 -0.284753 0.597381 -0.305472
5.26115 2.57491 13.60849 -0.070587 -0.070592 -0.080069
8.06460 7.57355 16.35904 0.079671 0.097576 0.062657
1.17977 3.57459 15.79244 0.019656 0.033514 -0.031769
1.66867 6.26402 14.73366 0.584968 -0.183929 0.577978
6.15799 5.17531 17.86043 -0.541082 0.440122 -0.900279
3.68738 6.64888 18.59397 -1.874969 1.152722 0.650675
1.00570 1.09031 2.51267 0.002921 -0.016268 -0.014239
1.94674 2.90037 1.69924 0.007232 -0.015938 -0.005996
0.93543 5.96285 2.56643 0.009830 0.010973 -0.012236
2.04724 7.67811 1.65985 -0.000118 -0.016374 0.001971
5.77267 0.81621 2.53088 0.002958 -0.014892 -0.028939
6.71537 2.57148 1.67677 -0.000009 -0.012514 0.001022
5.77530 5.68547 2.53725 0.013344 0.018151 -0.012052
6.76885 7.42156 1.66092 0.003818 -0.019716 0.003028
5.99314 2.19014 13.07869 0.052323 -0.012111 -0.090384
0.79931 0.11859 14.51428 -0.006992 0.019839 0.014831
7.47070 8.33673 16.26628 0.011649 0.003484 0.019576
1.46095 2.63891 15.83865 0.025665 -0.043428 0.012792
1.23372 5.94850 15.55334 0.038072 0.074450 -0.124771
7.13550 5.19588 18.07172 -1.375256 0.037026 -0.788982
4.49759 6.17891 18.75534 1.064084 -0.583485 -0.603216
3.42896 6.74768 17.65930 0.780899 -0.443043 0.279386
-----------------------------------------------------------------------------------
total drift: 0.097325 0.091676 0.021100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5214893486 eV
energy without entropy= -846.5330851934 energy(sigma->0) = -846.52535463
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.940 0.464 2.022
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.983 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.474 2.044
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.958 0.476 2.057
30 0.630 0.981 0.497 2.108
31 0.614 0.932 0.460 2.005
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 1.236 2.978 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 4.233
39 1.235 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.220
46 1.230 3.005 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 1.236 2.981 0.006 4.222
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
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 2.992 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
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 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.224
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 2.974 0.005 4.208
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 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.985 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.237 2.978 0.006 4.220
95 1.235 2.974 0.005 4.215
96 1.245 2.985 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.247 2.944 0.011 4.202
100 1.232 2.929 0.008 4.168
101 1.238 2.969 0.014 4.221
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.149 0.006 0.000 0.155
115 0.142 0.005 0.000 0.147
116 0.160 0.007 0.000 0.167
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.10 239.25 16.08 363.43
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1029.928
User time (sec): 839.023
System time (sec): 190.905
Elapsed time (sec): 1031.232
Maximum memory used (kb): 943808.
Average memory used (kb): N/A
Minor page faults: 286217
Major page faults: 0
Voluntary context switches: 22101