./iterations/neb0_image02_iter45_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 10:41:29
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 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
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 1.60 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 0.346 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.335 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
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 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 51 1.62 55 1.63 57 1.63 59 1.64
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 0.122 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 0.353 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 0.819 0.655 0.650- 92 1.63 97 1.64 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 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.510 0.694- 92 1.63 95 1.64 100 1.64 94 1.65
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 1.66
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 0.361 0.435 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 1.68
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 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 0.385 0.689 0.567- 14 1.62 10 1.64
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- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 0.519- 14 1.64 12 1.64
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 0.921 0.536 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 0.786 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 0.428 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 0.097 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.65
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 0.843 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 0.979 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 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.577 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.65 10 1.66
95 0.570 0.343 0.690- 30 1.61 31 1.64
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.645 0.633- 114 0.97 10 1.63
100 0.624 0.541 0.760- 115 0.97 31 1.64
101 0.382 0.681 0.795- 117 0.97 116 0.99
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 0.616 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.128 0.610 0.665- 99 0.97
115 0.722 0.535 0.766- 100 0.97
116 0.469 0.631 0.799- 101 0.99
117 0.367 0.683 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
0.301728140 0.087205680 0.608301080
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345521500 0.345148940 0.536388890
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335022380 0.588365380 0.619441360
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347275560 0.836923680 0.539574730
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814417570 0.121627480 0.616732250
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839088430 0.353053060 0.535875660
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819359950 0.655452290 0.649714250
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842356720 0.856300130 0.544370200
0.965718700 0.386064390 0.651048310
0.542778540 0.214089580 0.647809950
0.571246090 0.510456860 0.694296600
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299223810 0.185893970 0.551754030
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360712170 0.434973600 0.595132900
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199120730 0.407075950 0.513322520
0.267386660 0.070075480 0.356091680
0.150796380 0.069771170 0.637277190
0.014060210 0.144516440 0.335923740
0.896127010 0.230315380 0.658622570
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385088710 0.688577240 0.566977840
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376745950 0.944672460 0.591088180
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188232570 0.860391620 0.519384410
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921077180 0.535770550 0.679755740
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785696420 0.200971030 0.556102420
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924492930 0.427970680 0.585795840
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706429910 0.435378790 0.514276920
0.758857240 0.097326340 0.359627710
0.667882920 0.097270670 0.650265520
0.508313220 0.185781620 0.337721450
0.392945810 0.149796720 0.661545010
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843283330 0.718372660 0.584786130
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887460730 0.978615330 0.593569310
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693662130 0.905932610 0.519066510
0.776272950 0.621851440 0.359577360
0.672072700 0.576885710 0.646196250
0.520238550 0.681272050 0.334016810
0.423328490 0.585509320 0.680215540
0.569601330 0.342957600 0.689668680
0.539773890 0.262636390 0.580194110
0.827652880 0.776456780 0.698187070
0.121753500 0.366047070 0.673591430
0.181112540 0.645005580 0.632800240
0.623504530 0.541019270 0.759505170
0.381598190 0.680857440 0.794928110
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
0.616016690 0.224669860 0.557684980
0.080635400 0.012483520 0.619398160
0.767774280 0.855815300 0.694635850
0.150180700 0.269873880 0.675761410
0.128120270 0.610048220 0.664840700
0.722044210 0.534815000 0.765946910
0.469308900 0.630864650 0.799087770
0.367048840 0.682727510 0.754006380
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
0.30172814 0.08720568 0.60830108
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34552150 0.34514894 0.53638889
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33502238 0.58836538 0.61944136
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34727556 0.83692368 0.53957473
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441757 0.12162748 0.61673225
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83908843 0.35305306 0.53587566
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81935995 0.65545229 0.64971425
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84235672 0.85630013 0.54437020
0.96571870 0.38606439 0.65104831
0.54277854 0.21408958 0.64780995
0.57124609 0.51045686 0.69429660
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29922381 0.18589397 0.55175403
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36071217 0.43497360 0.59513290
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912073 0.40707595 0.51332252
0.26738666 0.07007548 0.35609168
0.15079638 0.06977117 0.63727719
0.01406021 0.14451644 0.33592374
0.89612701 0.23031538 0.65862257
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38508871 0.68857724 0.56697784
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37674595 0.94467246 0.59108818
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18823257 0.86039162 0.51938441
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92107718 0.53577055 0.67975574
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78569642 0.20097103 0.55610242
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92449293 0.42797068 0.58579584
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70642991 0.43537879 0.51427692
0.75885724 0.09732634 0.35962771
0.66788292 0.09727067 0.65026552
0.50831322 0.18578162 0.33772145
0.39294581 0.14979672 0.66154501
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84328333 0.71837266 0.58478613
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88746073 0.97861533 0.59356931
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69366213 0.90593261 0.51906651
0.77627295 0.62185144 0.35957736
0.67207270 0.57688571 0.64619625
0.52023855 0.68127205 0.33401681
0.42332849 0.58550932 0.68021554
0.56960133 0.34295760 0.68966868
0.53977389 0.26263639 0.58019411
0.82765288 0.77645678 0.69818707
0.12175350 0.36604707 0.67359143
0.18111254 0.64500558 0.63280024
0.62350453 0.54101927 0.75950517
0.38159819 0.68085744 0.79492811
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
0.61601669 0.22466986 0.55768498
0.08063540 0.01248352 0.61939816
0.76777428 0.85581530 0.69463585
0.15018070 0.26987388 0.67576141
0.12812027 0.61004822 0.66484070
0.72204421 0.53481500 0.76594691
0.46930890 0.63086465 0.79908777
0.36704884 0.68272751 0.75400638
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94013555 0.84976005 14.25108305
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36687206 3.36324172 12.56634727
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26456528 5.73322054 14.51207396
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38396418 8.15525215 12.64098411
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93594542 1.18517709 14.44860580
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17634617 3.44026199 12.55432348
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98410555 6.38693686 15.22129754
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20819343 8.34406248 12.75333085
9.41027204 3.76193496 15.25255147
5.28900778 2.08615738 15.17668421
5.56640470 4.97405499 16.26575857
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91573256 1.81141033 12.92631685
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51489481 4.23852195 13.94258314
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94029611 3.96667832 12.02595574
2.60550118 0.68283790 8.34240193
1.46940818 0.67987261 14.92992608
0.13700719 1.40821444 7.86991389
8.73214835 2.24426676 15.42999881
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.75242762 6.70971697 13.28297540
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67113310 9.20519075 13.84782473
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83419840 8.38393127 12.16797175
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97527079 5.22071969 15.92509995
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65607734 1.95832603 13.02818954
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00855495 4.17028326 13.72383748
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88367910 4.24247025 12.04831511
7.39454778 0.94837900 8.42524291
6.50806490 0.94783654 15.23421252
4.95316668 1.81031556 7.91203006
3.82898972 1.45966717 15.49846480
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.21722262 7.00005308 13.70018232
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64770134 9.53594093 13.90595185
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75926577 8.82769725 12.16052409
7.56425203 6.05951942 8.42406333
6.54889145 5.62135896 15.13887896
5.06937091 6.63853286 7.82523894
4.12504827 5.70539018 15.93587200
5.55037763 3.34188860 16.15733714
5.25972951 2.55921303 13.59260195
8.06491451 7.56604333 16.35690326
1.18640507 3.56687979 15.78068447
1.76481855 6.28514077 14.82504153
6.07562766 5.27186489 17.79344408
3.71841487 6.63449277 18.62332138
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
6.00266375 2.18925501 13.06526525
0.78573714 0.12164341 14.51106189
7.48143827 8.33933814 16.27370641
1.46340880 2.62973745 15.83152207
1.24844491 5.94450507 15.57567517
7.03582984 5.21140850 17.94435910
4.57309610 6.14734703 18.72077257
3.57664135 6.65271533 17.66462019
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233202E+04 (-0.2386504E+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 = 45943.06722518
-Hartree energ DENC = -76048.12234923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93113261
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00560294
eigenvalues EBANDS = -1934.73965832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.20186959 eV
energy without entropy = 4233.19626665 energy(sigma->0) = 4233.20000194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663680E+04 (-0.4562641E+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 = 45943.06722518
-Hartree energ DENC = -76048.12234923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93113261
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02103708
eigenvalues EBANDS = -6598.43544812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.47848608 eV
energy without entropy = -430.49952316 energy(sigma->0) = -430.48549844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128604E+03 (-0.5106557E+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 = 45943.06722518
-Hartree energ DENC = -76048.12234923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93113261
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196601
eigenvalues EBANDS = -7111.28679932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.33890835 eV
energy without entropy = -943.35087436 energy(sigma->0) = -943.34289702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220001E+02 (-0.1215472E+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 = 45943.06722518
-Hartree energ DENC = -76048.12234923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93113261
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190922
eigenvalues EBANDS = -7123.48675028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53891610 eV
energy without entropy = -955.55082532 energy(sigma->0) = -955.54288584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4006028E+00 (-0.4000582E+00)
number of electron 559.9999736 magnetization
augmentation part 51.8875585 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -76048.12234923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93113261
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189716
eigenvalues EBANDS = -7123.88734099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.93951887 eV
energy without entropy = -955.95141602 energy(sigma->0) = -955.94348458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080514E+03 (-0.4707620E+02)
number of electron 559.9999783 magnetization
augmentation part 42.2461493 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77351.60699178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.88552357
PAW double counting = 45913.29335780 -45516.66114088
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.59484177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.88810107 eV
energy without entropy = -847.89969688 energy(sigma->0) = -847.89196634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4623870E+00 (-0.1442441E+01)
number of electron 559.9999784 magnetization
augmentation part 41.5669534 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77558.82214702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04083263
PAW double counting = 65581.02991030 -65184.07057600
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.39972595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.42571404 eV
energy without entropy = -847.43730988 energy(sigma->0) = -847.42957932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3342087E+00 (-0.9614780E-01)
number of electron 559.9999783 magnetization
augmentation part 41.7796012 magnetization
Broyden mixing:
rms(total) = 0.59296E+00 rms(broyden)= 0.59294E+00
rms(prec ) = 0.61021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0863 1.0863 2.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77654.75108926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00647934
PAW double counting = 75623.27484723 -75226.37498188
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.04275279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09150535 eV
energy without entropy = -847.10310119 energy(sigma->0) = -847.09537063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4603481E-01 (-0.4088499E-01)
number of electron 559.9999783 magnetization
augmentation part 41.7052001 magnetization
Broyden mixing:
rms(total) = 0.85506E-01 rms(broyden)= 0.85461E-01
rms(prec ) = 0.96044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.5218 1.0371 1.0371 1.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77777.62611081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90530101
PAW double counting = 83454.76297244 -83058.43705071
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.44657448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04547053 eV
energy without entropy = -847.05706638 energy(sigma->0) = -847.04933582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7103671E-02 (-0.7291315E-02)
number of electron 559.9999783 magnetization
augmentation part 41.6618815 magnetization
Broyden mixing:
rms(total) = 0.59644E-01 rms(broyden)= 0.59614E-01
rms(prec ) = 0.67782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.5540 1.6487 1.0256 1.0256 0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77800.48831089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46475089
PAW double counting = 83030.97996891 -82634.61827082
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.18670431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05257420 eV
energy without entropy = -847.06417005 energy(sigma->0) = -847.05643949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1188287E-03 (-0.6698610E-03)
number of electron 559.9999783 magnetization
augmentation part 41.6754198 magnetization
Broyden mixing:
rms(total) = 0.34058E-01 rms(broyden)= 0.34055E-01
rms(prec ) = 0.42809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.5035 2.2372 1.0334 1.0334 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77810.74932110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56474366
PAW double counting = 82822.21781116 -82425.77564178
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.10627700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05269303 eV
energy without entropy = -847.06428888 energy(sigma->0) = -847.05655831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1586494E-02 (-0.6992040E-03)
number of electron 559.9999783 magnetization
augmentation part 41.6756422 magnetization
Broyden mixing:
rms(total) = 0.11848E-01 rms(broyden)= 0.11837E-01
rms(prec ) = 0.20917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.9473 2.5212 1.1465 1.1465 0.9067 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77827.38111785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70676507
PAW double counting = 82497.41030234 -82100.90207021
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.68415089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05427953 eV
energy without entropy = -847.06587537 energy(sigma->0) = -847.05814481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3534573E-02 (-0.4470723E-03)
number of electron 559.9999783 magnetization
augmentation part 41.6808655 magnetization
Broyden mixing:
rms(total) = 0.13535E-01 rms(broyden)= 0.13529E-01
rms(prec ) = 0.17635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.1298 2.5419 1.1368 1.1368 1.1484 1.1484 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77839.78511699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77626774
PAW double counting = 82395.69694848 -81999.13893935
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.40296600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05781410 eV
energy without entropy = -847.06940995 energy(sigma->0) = -847.06167938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4194955E-02 (-0.2970643E-03)
number of electron 559.9999783 magnetization
augmentation part 41.6806743 magnetization
Broyden mixing:
rms(total) = 0.94727E-02 rms(broyden)= 0.94642E-02
rms(prec ) = 0.12284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
3.4352 2.4686 2.0922 1.1377 1.1377 0.9040 1.0381 1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77846.98081984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80061802
PAW double counting = 82444.42577461 -82047.86650725
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.23706662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06200905 eV
energy without entropy = -847.07360490 energy(sigma->0) = -847.06587434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4680441E-02 (-0.1151718E-03)
number of electron 559.9999783 magnetization
augmentation part 41.6781148 magnetization
Broyden mixing:
rms(total) = 0.34606E-02 rms(broyden)= 0.34543E-02
rms(prec ) = 0.54308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
4.7701 2.7517 2.4933 1.0920 1.0920 1.0723 1.0723 0.9106 0.9106 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77854.85145074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83571635
PAW double counting = 82537.57636215 -82141.02628516
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.39702411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06668950 eV
energy without entropy = -847.07828534 energy(sigma->0) = -847.07055478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2434675E-02 (-0.4260227E-04)
number of electron 559.9999783 magnetization
augmentation part 41.6770828 magnetization
Broyden mixing:
rms(total) = 0.37432E-02 rms(broyden)= 0.37419E-02
rms(prec ) = 0.44181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
5.3238 2.8339 2.4695 1.0437 1.0437 1.2479 1.0165 1.0165 1.1056 0.8624
0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77859.25481172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84023682
PAW double counting = 82559.41929918 -82162.87287488
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.99696559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06912417 eV
energy without entropy = -847.08072002 energy(sigma->0) = -847.07298945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1079544E-02 (-0.2234401E-04)
number of electron 559.9999783 magnetization
augmentation part 41.6771735 magnetization
Broyden mixing:
rms(total) = 0.25822E-02 rms(broyden)= 0.25803E-02
rms(prec ) = 0.30476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
5.6214 2.8231 2.4612 1.3537 1.2108 1.2108 1.0115 1.0115 1.0517 1.0517
0.8425 0.8425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77860.39063520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83473805
PAW double counting = 82543.69900346 -82147.15341399
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.85588806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07020372 eV
energy without entropy = -847.08179956 energy(sigma->0) = -847.07406900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6828812E-03 (-0.3128118E-05)
number of electron 559.9999783 magnetization
augmentation part 41.6774824 magnetization
Broyden mixing:
rms(total) = 0.13840E-02 rms(broyden)= 0.13837E-02
rms(prec ) = 0.17645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
6.7636 3.1753 2.4968 2.4968 0.9710 0.9710 1.1749 1.1749 0.8720 1.0232
1.0232 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77861.05342516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83170223
PAW double counting = 82533.44900526 -82136.90379164
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.19036931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07088660 eV
energy without entropy = -847.08248245 energy(sigma->0) = -847.07475188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5765281E-03 (-0.4074704E-05)
number of electron 559.9999783 magnetization
augmentation part 41.6777977 magnetization
Broyden mixing:
rms(total) = 0.70300E-03 rms(broyden)= 0.70224E-03
rms(prec ) = 0.86268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
7.0783 3.4098 2.6045 2.4819 0.9896 0.9896 1.2107 1.2107 1.0240 1.0240
0.8646 0.8646 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77861.78129506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82903751
PAW double counting = 82526.27783971 -82129.73340560
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.45963171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07146312 eV
energy without entropy = -847.08305897 energy(sigma->0) = -847.07532841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1073334E-03 (-0.3119404E-05)
number of electron 559.9999783 magnetization
augmentation part 41.6775460 magnetization
Broyden mixing:
rms(total) = 0.65122E-03 rms(broyden)= 0.65010E-03
rms(prec ) = 0.73112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3277 3.5669 2.8057 2.4799 1.2393 1.2393 0.9844 0.9844 1.1966 1.0741
0.9322 0.9322 0.9455 0.8468 0.6866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77861.95419260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83168599
PAW double counting = 82527.86378964 -82131.31928509
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.28956041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07157046 eV
energy without entropy = -847.08316631 energy(sigma->0) = -847.07543574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3873398E-04 (-0.3418151E-06)
number of electron 559.9999783 magnetization
augmentation part 41.6776783 magnetization
Broyden mixing:
rms(total) = 0.57998E-03 rms(broyden)= 0.57994E-03
rms(prec ) = 0.62851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8207
7.4011 3.7573 2.8130 2.4498 1.6988 1.2033 1.2033 0.9667 0.9667 1.0500
1.0500 0.8635 0.8810 0.8810 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77862.01003617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83159472
PAW double counting = 82527.06765767 -82130.52207614
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.23474129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07160919 eV
energy without entropy = -847.08320504 energy(sigma->0) = -847.07547447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2043256E-04 (-0.2007596E-06)
number of electron 559.9999783 magnetization
augmentation part 41.6777214 magnetization
Broyden mixing:
rms(total) = 0.27740E-03 rms(broyden)= 0.27731E-03
rms(prec ) = 0.31286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
7.7671 4.6611 2.9401 2.4982 2.2552 0.9905 0.9905 1.1844 1.1844 0.9909
0.9909 1.0199 1.0199 1.0681 1.0133 0.8498 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77862.05693667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83209966
PAW double counting = 82529.38265078 -82132.83650243
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.18893298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07162962 eV
energy without entropy = -847.08322547 energy(sigma->0) = -847.07549491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9365962E-05 (-0.1694109E-06)
number of electron 559.9999783 magnetization
augmentation part 41.6777214 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45943.06722518
-Hartree energ DENC = -77862.12249832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83295061
PAW double counting = 82530.01768477 -82133.47126595
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.12450212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07163899 eV
energy without entropy = -847.08323484 energy(sigma->0) = -847.07550427
--------------------------------------------------------------------------------------------------------
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 -90.3275 2 -90.3088 3 -90.2490 4 -89.9513 5 -90.0938
6 -90.2240 7 -90.4468 8 -90.1946 9 -90.2498 10 -90.2464
11 -89.9225 12 -90.4701 13 -90.2109 14 -90.3919 15 -90.4697
16 -90.2912 17 -91.2193 18 -89.9662 19 -90.4125 20 -90.1958
21 -90.5024 22 -90.2558 23 -90.1807 24 -90.7106 25 -89.9440
26 -90.5992 27 -90.1892 28 -91.2247 29 -90.8245 30 -90.6846
31 -90.5536 32 -75.4352 33 -76.3456 34 -76.1576 35 -76.0256
36 -76.4498 37 -76.1417 38 -76.1491 39 -75.9808 40 -76.0614
41 -76.2513 42 -76.0701 43 -75.7355 44 -76.2084 45 -76.3419
46 -76.2109 47 -76.8002 48 -75.4644 49 -75.9954 50 -76.1082
51 -76.1975 52 -76.4150 53 -76.2193 54 -76.1652 55 -76.2211
56 -76.0485 57 -76.3502 58 -76.0492 59 -76.3659 60 -76.1310
61 -76.0824 62 -76.5579 63 -75.4654 64 -76.5275 65 -76.1399
66 -76.9720 67 -76.5034 68 -76.4452 69 -76.1236 70 -76.6405
71 -76.0722 72 -76.3994 73 -76.0570 74 -76.5758 75 -76.2858
76 -76.8074 77 -76.3008 78 -76.4016 79 -75.4916 80 -76.1272
81 -76.0938 82 -76.5584 83 -76.4842 84 -76.2597 85 -76.1670
86 -76.9836 87 -76.0472 88 -76.5712 89 -76.0387 90 -76.5235
91 -76.1909 92 -76.3520 93 -76.1995 94 -76.3254 95 -76.6152
96 -76.5903 97 -76.3370 98 -76.4118 99 -76.0400 100 -76.4843
101 -74.5593 102 -38.9229 103 -40.6576 104 -38.9583 105 -40.6074
106 -38.9383 107 -40.7075 108 -38.9667 109 -40.6847 110 -40.5104
111 -40.3523 112 -40.5818 113 -40.2980 114 -40.1487 115 -40.7114
116 -38.3957 117 -38.6719
E-fermi : -1.1039 XC(G=0): -6.1461 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4812 2.00000
2 -21.8969 2.00000
3 -21.8828 2.00000
4 -21.7711 2.00000
5 -21.6640 2.00000
6 -21.6308 2.00000
7 -21.5816 2.00000
8 -21.4927 2.00000
9 -21.4836 2.00000
10 -21.4182 2.00000
11 -21.3904 2.00000
12 -21.3716 2.00000
13 -21.3039 2.00000
14 -21.2480 2.00000
15 -21.1471 2.00000
16 -21.1246 2.00000
17 -21.1023 2.00000
18 -21.0974 2.00000
19 -21.0691 2.00000
20 -21.0336 2.00000
21 -20.9674 2.00000
22 -20.9034 2.00000
23 -20.8821 2.00000
24 -20.8021 2.00000
25 -20.7797 2.00000
26 -20.7528 2.00000
27 -20.6642 2.00000
28 -20.5919 2.00000
29 -20.5661 2.00000
30 -20.5241 2.00000
31 -20.4853 2.00000
32 -20.4265 2.00000
33 -20.4239 2.00000
34 -20.3915 2.00000
35 -20.3639 2.00000
36 -20.3320 2.00000
37 -20.3303 2.00000
38 -20.2820 2.00000
39 -20.2079 2.00000
40 -20.1856 2.00000
41 -20.1516 2.00000
42 -20.1394 2.00000
43 -20.1347 2.00000
44 -20.0894 2.00000
45 -20.0769 2.00000
46 -20.0337 2.00000
47 -20.0175 2.00000
48 -19.9931 2.00000
49 -19.9724 2.00000
50 -19.9553 2.00000
51 -19.9439 2.00000
52 -19.9133 2.00000
53 -19.8966 2.00000
54 -19.8697 2.00000
55 -19.8638 2.00000
56 -19.8203 2.00000
57 -19.8138 2.00000
58 -19.7857 2.00000
59 -19.7745 2.00000
60 -19.7532 2.00000
61 -19.7422 2.00000
62 -19.7070 2.00000
63 -19.6952 2.00000
64 -19.6824 2.00000
65 -19.6605 2.00000
66 -19.6514 2.00000
67 -19.5737 2.00000
68 -19.5434 2.00000
69 -19.5290 2.00000
70 -19.2159 2.00000
71 -11.7356 2.00000
72 -11.3144 2.00000
73 -11.1925 2.00000
74 -11.0020 2.00000
75 -10.9536 2.00000
76 -10.9273 2.00000
77 -10.9034 2.00000
78 -10.7925 2.00000
79 -10.7748 2.00000
80 -10.7561 2.00000
81 -10.5160 2.00000
82 -10.1350 2.00000
83 -10.0076 2.00000
84 -9.9989 2.00000
85 -9.9726 2.00000
86 -9.9681 2.00000
87 -9.9502 2.00000
88 -9.8963 2.00000
89 -9.8756 2.00000
90 -9.7439 2.00000
91 -9.6587 2.00000
92 -9.5461 2.00000
93 -9.1907 2.00000
94 -9.1049 2.00000
95 -8.9818 2.00000
96 -8.9395 2.00000
97 -8.8765 2.00000
98 -8.8437 2.00000
99 -8.8191 2.00000
100 -8.7615 2.00000
101 -8.7325 2.00000
102 -8.6744 2.00000
103 -8.6019 2.00000
104 -8.5430 2.00000
105 -8.4964 2.00000
106 -8.4090 2.00000
107 -8.3405 2.00000
108 -8.2812 2.00000
109 -8.1890 2.00000
110 -8.1451 2.00000
111 -8.1233 2.00000
112 -8.0498 2.00000
113 -8.0287 2.00000
114 -7.9998 2.00000
115 -7.9955 2.00000
116 -7.9724 2.00000
117 -7.9527 2.00000
118 -7.9368 2.00000
119 -7.8995 2.00000
120 -7.8896 2.00000
121 -7.8844 2.00000
122 -7.8553 2.00000
123 -7.8284 2.00000
124 -7.7912 2.00000
125 -7.7410 2.00000
126 -7.7067 2.00000
127 -7.6889 2.00000
128 -7.6524 2.00000
129 -7.6173 2.00000
130 -7.5565 2.00000
131 -7.5474 2.00000
132 -7.4901 2.00000
133 -7.4811 2.00000
134 -7.4617 2.00000
135 -7.4268 2.00000
136 -7.3850 2.00000
137 -7.2814 2.00000
138 -7.2448 2.00000
139 -7.1555 2.00000
140 -7.1517 2.00000
141 -6.9793 2.00000
142 -6.6911 2.00000
143 -6.2889 2.00000
144 -6.0481 2.00000
145 -5.9884 2.00000
146 -5.8362 2.00000
147 -5.7710 2.00000
148 -5.7512 2.00000
149 -5.7091 2.00000
150 -5.6697 2.00000
151 -5.6448 2.00000
152 -5.6307 2.00000
153 -5.5787 2.00000
154 -5.5471 2.00000
155 -5.5108 2.00000
156 -5.4855 2.00000
157 -5.4707 2.00000
158 -5.4547 2.00000
159 -5.4217 2.00000
160 -5.4003 2.00000
161 -5.3958 2.00000
162 -5.3725 2.00000
163 -5.3614 2.00000
164 -5.3296 2.00000
165 -5.2623 2.00000
166 -5.2498 2.00000
167 -5.2193 2.00000
168 -5.1920 2.00000
169 -5.1163 2.00000
170 -5.0775 2.00000
171 -5.0623 2.00000
172 -5.0516 2.00000
173 -5.0295 2.00000
174 -5.0115 2.00000
175 -4.9918 2.00000
176 -4.9543 2.00000
177 -4.9282 2.00000
178 -4.9127 2.00000
179 -4.8816 2.00000
180 -4.8678 2.00000
181 -4.8433 2.00000
182 -4.8384 2.00000
183 -4.8224 2.00000
184 -4.8092 2.00000
185 -4.7523 2.00000
186 -4.7383 2.00000
187 -4.7153 2.00000
188 -4.7130 2.00000
189 -4.6976 2.00000
190 -4.6963 2.00000
191 -4.6577 2.00000
192 -4.6214 2.00000
193 -4.5988 2.00000
194 -4.5928 2.00000
195 -4.5477 2.00000
196 -4.5165 2.00000
197 -4.5088 2.00000
198 -4.4752 2.00000
199 -4.4574 2.00000
200 -4.4460 2.00000
201 -4.4119 2.00000
202 -4.3989 2.00000
203 -4.3597 2.00000
204 -4.3472 2.00000
205 -4.3298 2.00000
206 -4.3066 2.00000
207 -4.2948 2.00000
208 -4.2645 2.00000
209 -4.2537 2.00000
210 -4.2259 2.00000
211 -4.2023 2.00000
212 -4.1618 2.00000
213 -4.1405 2.00000
214 -4.1128 2.00000
215 -4.0844 2.00000
216 -4.0626 2.00000
217 -4.0342 2.00000
218 -3.9897 2.00000
219 -3.9813 2.00000
220 -3.9531 2.00000
221 -3.9184 2.00000
222 -3.9113 2.00000
223 -3.8725 2.00000
224 -3.8649 2.00000
225 -3.8547 2.00000
226 -3.8390 2.00000
227 -3.8181 2.00000
228 -3.7960 2.00000
229 -3.7566 2.00000
230 -3.7452 2.00000
231 -3.7172 2.00000
232 -3.7051 2.00000
233 -3.6834 2.00000
234 -3.6667 2.00000
235 -3.6200 2.00000
236 -3.6149 2.00000
237 -3.5808 2.00000
238 -3.5651 2.00000
239 -3.5499 2.00000
240 -3.5043 2.00000
241 -3.4842 2.00000
242 -3.4747 2.00000
243 -3.4470 2.00000
244 -3.4346 2.00000
245 -3.4024 2.00000
246 -3.4016 2.00000
247 -3.3583 2.00000
248 -3.3371 2.00000
249 -3.3150 2.00000
250 -3.3051 2.00000
251 -3.2709 2.00000
252 -3.2485 2.00000
253 -3.2339 2.00000
254 -3.2042 2.00000
255 -3.1918 2.00000
256 -3.1738 2.00000
257 -3.1471 2.00000
258 -3.1193 2.00000
259 -3.1000 2.00000
260 -3.0882 2.00000
261 -3.0753 2.00000
262 -3.0606 2.00000
263 -3.0363 2.00000
264 -3.0148 2.00000
265 -3.0014 2.00000
266 -2.9763 2.00000
267 -2.9645 2.00000
268 -2.9332 2.00000
269 -2.8788 2.00000
270 -2.8508 2.00000
271 -2.8170 2.00000
272 -2.7519 2.00000
273 -2.7219 2.00000
274 -2.6989 2.00000
275 -2.6652 2.00000
276 -2.5582 2.00000
277 -2.5013 2.00000
278 -2.4789 2.00000
279 -2.4232 2.00000
280 -1.2723 2.00001
281 2.5238 -0.00000
282 3.1352 -0.00000
283 3.6187 -0.00000
284 4.0225 -0.00000
285 4.3404 0.00000
286 4.4710 0.00000
287 4.5028 0.00000
288 4.5551 0.00000
289 4.6040 0.00000
290 4.8255 0.00000
291 4.8373 0.00000
292 5.1132 0.00000
293 5.1537 0.00000
294 5.1858 0.00000
295 5.2335 0.00000
296 5.2838 0.00000
297 5.3385 0.00000
298 5.3865 0.00000
299 5.4575 0.00000
300 5.4876 0.00000
301 5.5993 0.00000
302 5.6208 0.00000
303 5.7085 0.00000
304 5.7193 0.00000
305 5.8480 0.00000
306 5.9032 0.00000
307 5.9722 0.00000
308 6.0065 0.00000
309 6.0756 0.00000
310 6.1144 0.00000
311 6.1909 0.00000
312 6.2172 0.00000
313 6.2361 0.00000
314 6.2460 0.00000
315 6.3241 0.00000
316 6.3451 0.00000
317 6.3563 0.00000
318 6.4098 0.00000
319 6.4455 0.00000
320 6.5116 0.00000
321 6.5395 0.00000
322 6.5518 0.00000
323 6.5790 0.00000
324 6.5919 0.00000
325 6.6229 0.00000
326 6.6532 0.00000
327 6.6654 0.00000
328 6.7382 0.00000
329 6.7619 0.00000
330 6.7939 0.00000
331 6.8100 0.00000
332 6.8327 0.00000
333 6.8428 0.00000
334 6.8766 0.00000
335 6.8932 0.00000
336 6.9225 0.00000
337 6.9752 0.00000
338 7.0188 0.00000
339 7.0391 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4647 2.00000
2 -21.9703 2.00000
3 -21.8165 2.00000
4 -21.7406 2.00000
5 -21.7107 2.00000
6 -21.6204 2.00000
7 -21.5582 2.00000
8 -21.5237 2.00000
9 -21.4412 2.00000
10 -21.3946 2.00000
11 -21.3637 2.00000
12 -21.3297 2.00000
13 -21.3109 2.00000
14 -21.2909 2.00000
15 -21.2631 2.00000
16 -21.2449 2.00000
17 -21.2146 2.00000
18 -21.1856 2.00000
19 -21.0086 2.00000
20 -20.9829 2.00000
21 -20.8744 2.00000
22 -20.8339 2.00000
23 -20.8278 2.00000
24 -20.7848 2.00000
25 -20.7213 2.00000
26 -20.6889 2.00000
27 -20.6659 2.00000
28 -20.6182 2.00000
29 -20.6031 2.00000
30 -20.5592 2.00000
31 -20.4837 2.00000
32 -20.4551 2.00000
33 -20.4257 2.00000
34 -20.3905 2.00000
35 -20.3328 2.00000
36 -20.3231 2.00000
37 -20.2568 2.00000
38 -20.2399 2.00000
39 -20.2254 2.00000
40 -20.2035 2.00000
41 -20.1684 2.00000
42 -20.1436 2.00000
43 -20.1059 2.00000
44 -20.0854 2.00000
45 -20.0470 2.00000
46 -20.0264 2.00000
47 -20.0159 2.00000
48 -20.0028 2.00000
49 -19.9826 2.00000
50 -19.9760 2.00000
51 -19.9428 2.00000
52 -19.9283 2.00000
53 -19.8999 2.00000
54 -19.8842 2.00000
55 -19.8629 2.00000
56 -19.8307 2.00000
57 -19.8225 2.00000
58 -19.7781 2.00000
59 -19.7646 2.00000
60 -19.7547 2.00000
61 -19.7503 2.00000
62 -19.7387 2.00000
63 -19.7291 2.00000
64 -19.7081 2.00000
65 -19.6674 2.00000
66 -19.6473 2.00000
67 -19.5644 2.00000
68 -19.5424 2.00000
69 -19.5289 2.00000
70 -19.2160 2.00000
71 -11.5245 2.00000
72 -11.4010 2.00000
73 -11.2380 2.00000
74 -11.0966 2.00000
75 -11.0020 2.00000
76 -10.9311 2.00000
77 -10.7140 2.00000
78 -10.6713 2.00000
79 -10.6161 2.00000
80 -10.5900 2.00000
81 -10.5801 2.00000
82 -10.5244 2.00000
83 -10.4319 2.00000
84 -10.3733 2.00000
85 -10.0588 2.00000
86 -9.9616 2.00000
87 -9.8882 2.00000
88 -9.7951 2.00000
89 -9.6531 2.00000
90 -9.3580 2.00000
91 -9.2845 2.00000
92 -9.2293 2.00000
93 -9.1928 2.00000
94 -9.1837 2.00000
95 -9.1716 2.00000
96 -9.1259 2.00000
97 -9.0941 2.00000
98 -8.9684 2.00000
99 -8.8109 2.00000
100 -8.7895 2.00000
101 -8.7420 2.00000
102 -8.6801 2.00000
103 -8.6473 2.00000
104 -8.5620 2.00000
105 -8.4925 2.00000
106 -8.3767 2.00000
107 -8.2755 2.00000
108 -8.2661 2.00000
109 -8.1723 2.00000
110 -8.1382 2.00000
111 -8.0977 2.00000
112 -8.0444 2.00000
113 -8.0321 2.00000
114 -8.0239 2.00000
115 -8.0041 2.00000
116 -7.9730 2.00000
117 -7.9320 2.00000
118 -7.9232 2.00000
119 -7.8829 2.00000
120 -7.8644 2.00000
121 -7.8403 2.00000
122 -7.8224 2.00000
123 -7.7959 2.00000
124 -7.7544 2.00000
125 -7.7445 2.00000
126 -7.7308 2.00000
127 -7.7089 2.00000
128 -7.6752 2.00000
129 -7.6533 2.00000
130 -7.5829 2.00000
131 -7.5740 2.00000
132 -7.5185 2.00000
133 -7.4701 2.00000
134 -7.4613 2.00000
135 -7.4368 2.00000
136 -7.4202 2.00000
137 -7.3366 2.00000
138 -7.2107 2.00000
139 -7.1561 2.00000
140 -7.1238 2.00000
141 -6.9644 2.00000
142 -6.7317 2.00000
143 -6.2150 2.00000
144 -6.0737 2.00000
145 -5.9733 2.00000
146 -5.8562 2.00000
147 -5.7918 2.00000
148 -5.7258 2.00000
149 -5.7038 2.00000
150 -5.6951 2.00000
151 -5.6713 2.00000
152 -5.6307 2.00000
153 -5.5805 2.00000
154 -5.5542 2.00000
155 -5.5240 2.00000
156 -5.4859 2.00000
157 -5.4540 2.00000
158 -5.3960 2.00000
159 -5.3693 2.00000
160 -5.3632 2.00000
161 -5.3444 2.00000
162 -5.3321 2.00000
163 -5.3042 2.00000
164 -5.2628 2.00000
165 -5.2581 2.00000
166 -5.2264 2.00000
167 -5.1996 2.00000
168 -5.1844 2.00000
169 -5.1544 2.00000
170 -5.1331 2.00000
171 -5.1305 2.00000
172 -5.0789 2.00000
173 -5.0661 2.00000
174 -5.0532 2.00000
175 -5.0192 2.00000
176 -5.0090 2.00000
177 -4.9889 2.00000
178 -4.9717 2.00000
179 -4.9308 2.00000
180 -4.8859 2.00000
181 -4.8580 2.00000
182 -4.8517 2.00000
183 -4.8258 2.00000
184 -4.7794 2.00000
185 -4.7687 2.00000
186 -4.7490 2.00000
187 -4.6979 2.00000
188 -4.6881 2.00000
189 -4.6674 2.00000
190 -4.6400 2.00000
191 -4.6263 2.00000
192 -4.5904 2.00000
193 -4.5492 2.00000
194 -4.5274 2.00000
195 -4.5203 2.00000
196 -4.5107 2.00000
197 -4.4920 2.00000
198 -4.4812 2.00000
199 -4.4609 2.00000
200 -4.4345 2.00000
201 -4.4053 2.00000
202 -4.3720 2.00000
203 -4.3583 2.00000
204 -4.3498 2.00000
205 -4.3112 2.00000
206 -4.3065 2.00000
207 -4.2807 2.00000
208 -4.2441 2.00000
209 -4.2420 2.00000
210 -4.2275 2.00000
211 -4.1755 2.00000
212 -4.1616 2.00000
213 -4.1452 2.00000
214 -4.1226 2.00000
215 -4.0941 2.00000
216 -4.0847 2.00000
217 -4.0710 2.00000
218 -4.0637 2.00000
219 -3.9785 2.00000
220 -3.9610 2.00000
221 -3.9201 2.00000
222 -3.8856 2.00000
223 -3.8785 2.00000
224 -3.8655 2.00000
225 -3.8462 2.00000
226 -3.8323 2.00000
227 -3.8259 2.00000
228 -3.8219 2.00000
229 -3.7942 2.00000
230 -3.7538 2.00000
231 -3.7453 2.00000
232 -3.7170 2.00000
233 -3.6867 2.00000
234 -3.6795 2.00000
235 -3.6691 2.00000
236 -3.6310 2.00000
237 -3.6111 2.00000
238 -3.5754 2.00000
239 -3.5492 2.00000
240 -3.5369 2.00000
241 -3.5028 2.00000
242 -3.4634 2.00000
243 -3.4465 2.00000
244 -3.3953 2.00000
245 -3.3848 2.00000
246 -3.3575 2.00000
247 -3.3431 2.00000
248 -3.3354 2.00000
249 -3.2999 2.00000
250 -3.2971 2.00000
251 -3.2783 2.00000
252 -3.2635 2.00000
253 -3.2240 2.00000
254 -3.2023 2.00000
255 -3.1833 2.00000
256 -3.1464 2.00000
257 -3.1276 2.00000
258 -3.1082 2.00000
259 -3.0940 2.00000
260 -3.0842 2.00000
261 -3.0768 2.00000
262 -3.0570 2.00000
263 -3.0299 2.00000
264 -2.9989 2.00000
265 -2.9899 2.00000
266 -2.9774 2.00000
267 -2.9662 2.00000
268 -2.9292 2.00000
269 -2.8874 2.00000
270 -2.8850 2.00000
271 -2.8179 2.00000
272 -2.7884 2.00000
273 -2.7380 2.00000
274 -2.6672 2.00000
275 -2.6304 2.00000
276 -2.5833 2.00000
277 -2.5121 2.00000
278 -2.4847 2.00000
279 -2.4638 2.00000
280 -1.2720 1.99947
281 2.8034 -0.00000
282 3.5663 -0.00000
283 3.6636 -0.00000
284 3.7302 -0.00000
285 3.9673 -0.00000
286 4.1812 -0.00000
287 4.3325 0.00000
288 4.7305 0.00000
289 4.7571 0.00000
290 4.7652 0.00000
291 4.8330 0.00000
292 4.8558 0.00000
293 4.9030 0.00000
294 5.0975 0.00000
295 5.1661 0.00000
296 5.3086 0.00000
297 5.3705 0.00000
298 5.4605 0.00000
299 5.5397 0.00000
300 5.6196 0.00000
301 5.6708 0.00000
302 5.7334 0.00000
303 5.7626 0.00000
304 5.7917 0.00000
305 5.8158 0.00000
306 5.8926 0.00000
307 5.9740 0.00000
308 6.0558 0.00000
309 6.0869 0.00000
310 6.1215 0.00000
311 6.1437 0.00000
312 6.1723 0.00000
313 6.2327 0.00000
314 6.2888 0.00000
315 6.3083 0.00000
316 6.3665 0.00000
317 6.4041 0.00000
318 6.4349 0.00000
319 6.5182 0.00000
320 6.5359 0.00000
321 6.5496 0.00000
322 6.5851 0.00000
323 6.6164 0.00000
324 6.6389 0.00000
325 6.6572 0.00000
326 6.6960 0.00000
327 6.7311 0.00000
328 6.7541 0.00000
329 6.7799 0.00000
330 6.8115 0.00000
331 6.8191 0.00000
332 6.8484 0.00000
333 6.8633 0.00000
334 6.8931 0.00000
335 6.9191 0.00000
336 6.9341 0.00000
337 6.9475 0.00000
338 6.9917 0.00000
339 7.0354 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4693 2.00000
2 -21.9066 2.00000
3 -21.8581 2.00000
4 -21.7693 2.00000
5 -21.7357 2.00000
6 -21.5798 2.00000
7 -21.5584 2.00000
8 -21.5052 2.00000
9 -21.4707 2.00000
10 -21.3792 2.00000
11 -21.3751 2.00000
12 -21.3495 2.00000
13 -21.3136 2.00000
14 -21.2957 2.00000
15 -21.2635 2.00000
16 -21.2283 2.00000
17 -21.2030 2.00000
18 -21.1296 2.00000
19 -21.0305 2.00000
20 -20.9843 2.00000
21 -20.9055 2.00000
22 -20.8770 2.00000
23 -20.8053 2.00000
24 -20.7828 2.00000
25 -20.7440 2.00000
26 -20.7026 2.00000
27 -20.6555 2.00000
28 -20.6084 2.00000
29 -20.5800 2.00000
30 -20.5451 2.00000
31 -20.5015 2.00000
32 -20.4789 2.00000
33 -20.4279 2.00000
34 -20.3860 2.00000
35 -20.3482 2.00000
36 -20.2909 2.00000
37 -20.2551 2.00000
38 -20.2366 2.00000
39 -20.2338 2.00000
40 -20.2120 2.00000
41 -20.1871 2.00000
42 -20.1408 2.00000
43 -20.0980 2.00000
44 -20.0601 2.00000
45 -20.0516 2.00000
46 -20.0280 2.00000
47 -20.0119 2.00000
48 -19.9793 2.00000
49 -19.9611 2.00000
50 -19.9590 2.00000
51 -19.9105 2.00000
52 -19.9090 2.00000
53 -19.8952 2.00000
54 -19.8782 2.00000
55 -19.8579 2.00000
56 -19.8522 2.00000
57 -19.8361 2.00000
58 -19.7973 2.00000
59 -19.7907 2.00000
60 -19.7777 2.00000
61 -19.7773 2.00000
62 -19.7570 2.00000
63 -19.6892 2.00000
64 -19.6657 2.00000
65 -19.6482 2.00000
66 -19.6259 2.00000
67 -19.6166 2.00000
68 -19.5879 2.00000
69 -19.5174 2.00000
70 -19.2161 2.00000
71 -11.5582 2.00000
72 -11.4535 2.00000
73 -11.2342 2.00000
74 -11.0650 2.00000
75 -10.9104 2.00000
76 -10.8922 2.00000
77 -10.7702 2.00000
78 -10.6802 2.00000
79 -10.6134 2.00000
80 -10.5378 2.00000
81 -10.5266 2.00000
82 -10.5152 2.00000
83 -10.4880 2.00000
84 -10.4655 2.00000
85 -10.0034 2.00000
86 -9.9460 2.00000
87 -9.9168 2.00000
88 -9.8832 2.00000
89 -9.4462 2.00000
90 -9.3675 2.00000
91 -9.3459 2.00000
92 -9.2828 2.00000
93 -9.2278 2.00000
94 -9.2078 2.00000
95 -9.1356 2.00000
96 -9.1220 2.00000
97 -9.1044 2.00000
98 -8.9153 2.00000
99 -8.8794 2.00000
100 -8.7551 2.00000
101 -8.6289 2.00000
102 -8.5748 2.00000
103 -8.5073 2.00000
104 -8.4774 2.00000
105 -8.4279 2.00000
106 -8.3985 2.00000
107 -8.3890 2.00000
108 -8.3679 2.00000
109 -8.3177 2.00000
110 -8.2489 2.00000
111 -8.1914 2.00000
112 -8.1554 2.00000
113 -8.0849 2.00000
114 -8.0319 2.00000
115 -7.9901 2.00000
116 -7.9655 2.00000
117 -7.9360 2.00000
118 -7.8840 2.00000
119 -7.8610 2.00000
120 -7.8541 2.00000
121 -7.8376 2.00000
122 -7.8015 2.00000
123 -7.7789 2.00000
124 -7.7591 2.00000
125 -7.7400 2.00000
126 -7.7318 2.00000
127 -7.6923 2.00000
128 -7.6576 2.00000
129 -7.6282 2.00000
130 -7.6151 2.00000
131 -7.5964 2.00000
132 -7.5226 2.00000
133 -7.5016 2.00000
134 -7.4564 2.00000
135 -7.3953 2.00000
136 -7.3813 2.00000
137 -7.3581 2.00000
138 -7.2360 2.00000
139 -7.1591 2.00000
140 -7.1539 2.00000
141 -6.9892 2.00000
142 -6.6838 2.00000
143 -6.2430 2.00000
144 -6.0552 2.00000
145 -6.0006 2.00000
146 -5.8990 2.00000
147 -5.7827 2.00000
148 -5.6925 2.00000
149 -5.6584 2.00000
150 -5.6196 2.00000
151 -5.6136 2.00000
152 -5.5889 2.00000
153 -5.5565 2.00000
154 -5.5470 2.00000
155 -5.5218 2.00000
156 -5.4932 2.00000
157 -5.4646 2.00000
158 -5.4293 2.00000
159 -5.4130 2.00000
160 -5.3974 2.00000
161 -5.3690 2.00000
162 -5.3370 2.00000
163 -5.3119 2.00000
164 -5.2634 2.00000
165 -5.2239 2.00000
166 -5.1971 2.00000
167 -5.1835 2.00000
168 -5.1628 2.00000
169 -5.1481 2.00000
170 -5.1176 2.00000
171 -5.0920 2.00000
172 -5.0762 2.00000
173 -5.0509 2.00000
174 -5.0275 2.00000
175 -5.0067 2.00000
176 -4.9755 2.00000
177 -4.9485 2.00000
178 -4.9367 2.00000
179 -4.9181 2.00000
180 -4.8680 2.00000
181 -4.8508 2.00000
182 -4.8206 2.00000
183 -4.8124 2.00000
184 -4.7909 2.00000
185 -4.7719 2.00000
186 -4.7591 2.00000
187 -4.7382 2.00000
188 -4.7214 2.00000
189 -4.6952 2.00000
190 -4.6834 2.00000
191 -4.6543 2.00000
192 -4.6482 2.00000
193 -4.6058 2.00000
194 -4.5833 2.00000
195 -4.5648 2.00000
196 -4.5306 2.00000
197 -4.5114 2.00000
198 -4.4917 2.00000
199 -4.4549 2.00000
200 -4.4210 2.00000
201 -4.3941 2.00000
202 -4.3712 2.00000
203 -4.3497 2.00000
204 -4.3348 2.00000
205 -4.3009 2.00000
206 -4.2774 2.00000
207 -4.2502 2.00000
208 -4.2214 2.00000
209 -4.2120 2.00000
210 -4.1718 2.00000
211 -4.1533 2.00000
212 -4.1398 2.00000
213 -4.1334 2.00000
214 -4.1123 2.00000
215 -4.0848 2.00000
216 -4.0664 2.00000
217 -4.0438 2.00000
218 -4.0244 2.00000
219 -4.0073 2.00000
220 -3.9945 2.00000
221 -3.9854 2.00000
222 -3.9426 2.00000
223 -3.9382 2.00000
224 -3.9325 2.00000
225 -3.9029 2.00000
226 -3.8671 2.00000
227 -3.8323 2.00000
228 -3.8082 2.00000
229 -3.7507 2.00000
230 -3.7310 2.00000
231 -3.7103 2.00000
232 -3.6969 2.00000
233 -3.6945 2.00000
234 -3.6640 2.00000
235 -3.6358 2.00000
236 -3.6088 2.00000
237 -3.6046 2.00000
238 -3.5893 2.00000
239 -3.5246 2.00000
240 -3.4853 2.00000
241 -3.4749 2.00000
242 -3.4570 2.00000
243 -3.4350 2.00000
244 -3.4213 2.00000
245 -3.4170 2.00000
246 -3.3464 2.00000
247 -3.3415 2.00000
248 -3.3336 2.00000
249 -3.3168 2.00000
250 -3.2819 2.00000
251 -3.2669 2.00000
252 -3.2475 2.00000
253 -3.2242 2.00000
254 -3.2183 2.00000
255 -3.1974 2.00000
256 -3.1828 2.00000
257 -3.1566 2.00000
258 -3.1391 2.00000
259 -3.1176 2.00000
260 -3.1037 2.00000
261 -3.0797 2.00000
262 -3.0503 2.00000
263 -3.0457 2.00000
264 -3.0001 2.00000
265 -2.9846 2.00000
266 -2.9569 2.00000
267 -2.9396 2.00000
268 -2.9238 2.00000
269 -2.9068 2.00000
270 -2.8826 2.00000
271 -2.8773 2.00000
272 -2.7699 2.00000
273 -2.7175 2.00000
274 -2.6829 2.00000
275 -2.6212 2.00000
276 -2.6102 2.00000
277 -2.5098 2.00000
278 -2.4789 2.00000
279 -2.4451 2.00000
280 -1.2726 2.00061
281 3.0035 -0.00000
282 3.2642 -0.00000
283 3.6263 -0.00000
284 3.6746 -0.00000
285 4.0685 -0.00000
286 4.1011 -0.00000
287 4.4150 0.00000
288 4.6484 0.00000
289 4.7560 0.00000
290 4.7784 0.00000
291 4.8150 0.00000
292 4.8336 0.00000
293 5.0581 0.00000
294 5.1637 0.00000
295 5.2848 0.00000
296 5.3081 0.00000
297 5.3821 0.00000
298 5.4851 0.00000
299 5.5210 0.00000
300 5.5819 0.00000
301 5.6420 0.00000
302 5.6548 0.00000
303 5.7230 0.00000
304 5.7866 0.00000
305 5.8772 0.00000
306 5.8997 0.00000
307 5.9242 0.00000
308 5.9818 0.00000
309 6.0222 0.00000
310 6.0991 0.00000
311 6.1800 0.00000
312 6.2364 0.00000
313 6.2634 0.00000
314 6.2895 0.00000
315 6.3821 0.00000
316 6.3857 0.00000
317 6.4203 0.00000
318 6.4472 0.00000
319 6.4636 0.00000
320 6.4957 0.00000
321 6.5258 0.00000
322 6.5298 0.00000
323 6.6000 0.00000
324 6.6289 0.00000
325 6.6509 0.00000
326 6.6786 0.00000
327 6.7199 0.00000
328 6.7504 0.00000
329 6.7611 0.00000
330 6.7825 0.00000
331 6.7959 0.00000
332 6.8260 0.00000
333 6.8470 0.00000
334 6.9136 0.00000
335 6.9247 0.00000
336 6.9697 0.00000
337 6.9835 0.00000
338 7.0358 0.00000
339 7.0575 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4538 2.00000
2 -21.9439 2.00000
3 -21.8338 2.00000
4 -21.7371 2.00000
5 -21.6771 2.00000
6 -21.6614 2.00000
7 -21.5718 2.00000
8 -21.5105 2.00000
9 -21.4841 2.00000
10 -21.4488 2.00000
11 -21.3988 2.00000
12 -21.3729 2.00000
13 -21.3121 2.00000
14 -21.2929 2.00000
15 -21.2305 2.00000
16 -21.1840 2.00000
17 -21.1426 2.00000
18 -21.1128 2.00000
19 -21.0817 2.00000
20 -20.9840 2.00000
21 -20.9573 2.00000
22 -20.9149 2.00000
23 -20.8212 2.00000
24 -20.7893 2.00000
25 -20.7300 2.00000
26 -20.6834 2.00000
27 -20.6492 2.00000
28 -20.5810 2.00000
29 -20.5310 2.00000
30 -20.4973 2.00000
31 -20.4722 2.00000
32 -20.4389 2.00000
33 -20.4193 2.00000
34 -20.3924 2.00000
35 -20.3721 2.00000
36 -20.3357 2.00000
37 -20.2589 2.00000
38 -20.2196 2.00000
39 -20.1856 2.00000
40 -20.1299 2.00000
41 -20.1185 2.00000
42 -20.1137 2.00000
43 -20.0964 2.00000
44 -20.0804 2.00000
45 -20.0734 2.00000
46 -20.0636 2.00000
47 -20.0379 2.00000
48 -20.0076 2.00000
49 -19.9855 2.00000
50 -19.9584 2.00000
51 -19.9528 2.00000
52 -19.9193 2.00000
53 -19.8994 2.00000
54 -19.8826 2.00000
55 -19.8609 2.00000
56 -19.8473 2.00000
57 -19.8379 2.00000
58 -19.8053 2.00000
59 -19.7903 2.00000
60 -19.7742 2.00000
61 -19.7610 2.00000
62 -19.7479 2.00000
63 -19.7430 2.00000
64 -19.7262 2.00000
65 -19.6346 2.00000
66 -19.6170 2.00000
67 -19.6102 2.00000
68 -19.5861 2.00000
69 -19.5166 2.00000
70 -19.2161 2.00000
71 -11.4151 2.00000
72 -11.2329 2.00000
73 -11.1698 2.00000
74 -11.1136 2.00000
75 -11.0823 2.00000
76 -10.9123 2.00000
77 -10.8627 2.00000
78 -10.8408 2.00000
79 -10.7720 2.00000
80 -10.7112 2.00000
81 -10.5153 2.00000
82 -10.4369 2.00000
83 -10.3424 2.00000
84 -10.3038 2.00000
85 -10.0289 2.00000
86 -9.9945 2.00000
87 -9.8665 2.00000
88 -9.7404 2.00000
89 -9.5530 2.00000
90 -9.4783 2.00000
91 -9.4455 2.00000
92 -9.2929 2.00000
93 -9.2630 2.00000
94 -9.1439 2.00000
95 -9.0959 2.00000
96 -8.9994 2.00000
97 -8.9368 2.00000
98 -8.8540 2.00000
99 -8.8048 2.00000
100 -8.7712 2.00000
101 -8.7263 2.00000
102 -8.7075 2.00000
103 -8.6446 2.00000
104 -8.5040 2.00000
105 -8.4462 2.00000
106 -8.4236 2.00000
107 -8.3566 2.00000
108 -8.3486 2.00000
109 -8.3203 2.00000
110 -8.2419 2.00000
111 -8.1692 2.00000
112 -8.1083 2.00000
113 -8.0021 2.00000
114 -7.9940 2.00000
115 -7.9760 2.00000
116 -7.9549 2.00000
117 -7.9300 2.00000
118 -7.9209 2.00000
119 -7.8884 2.00000
120 -7.8589 2.00000
121 -7.8329 2.00000
122 -7.8197 2.00000
123 -7.7855 2.00000
124 -7.7794 2.00000
125 -7.7484 2.00000
126 -7.7064 2.00000
127 -7.6903 2.00000
128 -7.6598 2.00000
129 -7.6502 2.00000
130 -7.6246 2.00000
131 -7.6012 2.00000
132 -7.5228 2.00000
133 -7.5095 2.00000
134 -7.4621 2.00000
135 -7.4259 2.00000
136 -7.3970 2.00000
137 -7.3840 2.00000
138 -7.1810 2.00000
139 -7.1634 2.00000
140 -7.1447 2.00000
141 -6.9813 2.00000
142 -6.7303 2.00000
143 -6.1659 2.00000
144 -6.0680 2.00000
145 -5.9664 2.00000
146 -5.8700 2.00000
147 -5.7734 2.00000
148 -5.7579 2.00000
149 -5.6806 2.00000
150 -5.6268 2.00000
151 -5.6094 2.00000
152 -5.5767 2.00000
153 -5.5714 2.00000
154 -5.5274 2.00000
155 -5.5170 2.00000
156 -5.5131 2.00000
157 -5.4542 2.00000
158 -5.4213 2.00000
159 -5.3880 2.00000
160 -5.3480 2.00000
161 -5.3190 2.00000
162 -5.3176 2.00000
163 -5.2943 2.00000
164 -5.2627 2.00000
165 -5.2489 2.00000
166 -5.2381 2.00000
167 -5.2127 2.00000
168 -5.1881 2.00000
169 -5.1735 2.00000
170 -5.1434 2.00000
171 -5.1245 2.00000
172 -5.0971 2.00000
173 -5.0621 2.00000
174 -5.0259 2.00000
175 -5.0059 2.00000
176 -4.9440 2.00000
177 -4.9329 2.00000
178 -4.9195 2.00000
179 -4.8881 2.00000
180 -4.8632 2.00000
181 -4.8544 2.00000
182 -4.8335 2.00000
183 -4.8219 2.00000
184 -4.8161 2.00000
185 -4.7788 2.00000
186 -4.7667 2.00000
187 -4.7510 2.00000
188 -4.7335 2.00000
189 -4.6919 2.00000
190 -4.6735 2.00000
191 -4.6622 2.00000
192 -4.6312 2.00000
193 -4.5979 2.00000
194 -4.5736 2.00000
195 -4.5419 2.00000
196 -4.4825 2.00000
197 -4.4632 2.00000
198 -4.4546 2.00000
199 -4.4278 2.00000
200 -4.4117 2.00000
201 -4.3822 2.00000
202 -4.3600 2.00000
203 -4.3490 2.00000
204 -4.3192 2.00000
205 -4.2802 2.00000
206 -4.2753 2.00000
207 -4.2397 2.00000
208 -4.2195 2.00000
209 -4.2135 2.00000
210 -4.1989 2.00000
211 -4.1966 2.00000
212 -4.1633 2.00000
213 -4.1562 2.00000
214 -4.1490 2.00000
215 -4.1181 2.00000
216 -4.0703 2.00000
217 -4.0420 2.00000
218 -4.0125 2.00000
219 -3.9847 2.00000
220 -3.9708 2.00000
221 -3.9617 2.00000
222 -3.9401 2.00000
223 -3.9120 2.00000
224 -3.9066 2.00000
225 -3.8749 2.00000
226 -3.8701 2.00000
227 -3.8259 2.00000
228 -3.8220 2.00000
229 -3.7891 2.00000
230 -3.7823 2.00000
231 -3.7332 2.00000
232 -3.7227 2.00000
233 -3.7082 2.00000
234 -3.6875 2.00000
235 -3.6754 2.00000
236 -3.6414 2.00000
237 -3.6197 2.00000
238 -3.5777 2.00000
239 -3.5655 2.00000
240 -3.5347 2.00000
241 -3.5134 2.00000
242 -3.4865 2.00000
243 -3.4335 2.00000
244 -3.4024 2.00000
245 -3.3960 2.00000
246 -3.3426 2.00000
247 -3.3302 2.00000
248 -3.3166 2.00000
249 -3.2852 2.00000
250 -3.2554 2.00000
251 -3.2481 2.00000
252 -3.2316 2.00000
253 -3.2100 2.00000
254 -3.1956 2.00000
255 -3.1886 2.00000
256 -3.1552 2.00000
257 -3.1499 2.00000
258 -3.1245 2.00000
259 -3.1185 2.00000
260 -3.0790 2.00000
261 -3.0671 2.00000
262 -3.0450 2.00000
263 -3.0279 2.00000
264 -3.0028 2.00000
265 -2.9900 2.00000
266 -2.9522 2.00000
267 -2.9427 2.00000
268 -2.9353 2.00000
269 -2.9057 2.00000
270 -2.8898 2.00000
271 -2.8833 2.00000
272 -2.8016 2.00000
273 -2.7339 2.00000
274 -2.7279 2.00000
275 -2.5714 2.00000
276 -2.5547 2.00000
277 -2.5347 2.00000
278 -2.5140 2.00000
279 -2.4982 2.00000
280 -1.2722 1.99991
281 3.2159 -0.00000
282 3.4996 -0.00000
283 4.0159 -0.00000
284 4.0564 -0.00000
285 4.0917 -0.00000
286 4.1136 -0.00000
287 4.1374 -0.00000
288 4.1976 -0.00000
289 4.4160 0.00000
290 4.4768 0.00000
291 4.6444 0.00000
292 4.6965 0.00000
293 4.8275 0.00000
294 4.9880 0.00000
295 5.0960 0.00000
296 5.2233 0.00000
297 5.3095 0.00000
298 5.3851 0.00000
299 5.4891 0.00000
300 5.6310 0.00000
301 5.6353 0.00000
302 5.6642 0.00000
303 5.7061 0.00000
304 5.8452 0.00000
305 5.9778 0.00000
306 5.9951 0.00000
307 6.0979 0.00000
308 6.1130 0.00000
309 6.1734 0.00000
310 6.2438 0.00000
311 6.2561 0.00000
312 6.3027 0.00000
313 6.3443 0.00000
314 6.3692 0.00000
315 6.3931 0.00000
316 6.4475 0.00000
317 6.4701 0.00000
318 6.5026 0.00000
319 6.5336 0.00000
320 6.5599 0.00000
321 6.5765 0.00000
322 6.6325 0.00000
323 6.6664 0.00000
324 6.7018 0.00000
325 6.7179 0.00000
326 6.7515 0.00000
327 6.7637 0.00000
328 6.7667 0.00000
329 6.8159 0.00000
330 6.8502 0.00000
331 6.8779 0.00000
332 6.8959 0.00000
333 6.9075 0.00000
334 6.9288 0.00000
335 6.9447 0.00000
336 6.9694 0.00000
337 6.9846 0.00000
338 6.9892 0.00000
339 7.0649 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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.074 -0.082 -0.008 -0.033
-7.077 3.881 -0.117 -0.012 -0.041 0.047 0.005 0.019
0.199 -0.117 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -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 -0.009 -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 57573.51832 57522.27870-69152.91832 -92.41735 439.87337 -173.00249
Hartree 67506.26516 67213.02020-56857.04152 -7.32535 469.76331 -113.19128
E(xc) -2610.93920 -2609.49249 -2611.09126 0.55934 -0.13784 -0.42036
Local ************************118105.71644 104.75255 -929.18711 254.20185
n-local -800.35964 -794.98362 -781.01109 -10.69114 -4.58817 0.49073
augment 335.31415 332.09382 329.77258 0.94000 1.68782 1.95850
Kinetic 10529.96395 10478.50801 10441.87143 12.49778 25.75236 27.67842
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3843230 -24.1849141 -41.1045574 8.3158264 3.1637430 -2.2846307
in kB -13.2411548 -17.4189821 -29.6052137 5.9894044 2.2786594 -1.6454861
external PRESSURE = -20.0884502 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.111E+02 0.734E+02 -.426E+01 -.103E+02 -.733E+02 -.453E+00 -.754E+00 -.274E-01 -.413E-04 -.116E-03 -.256E-03
0.238E+01 0.782E+01 0.231E+03 -.253E+01 -.761E+01 -.231E+03 0.810E-01 -.258E+00 -.302E+00 -.540E-05 -.399E-04 0.179E-03
0.457E+02 0.562E+02 -.456E+03 -.455E+02 -.573E+02 0.456E+03 -.163E+00 0.112E+01 0.191E+00 0.520E-04 -.267E-03 0.428E-03
0.244E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.192E-04 -.240E-04 0.134E-03
0.174E+02 -.632E+00 -.777E+02 -.146E+02 0.196E+01 0.782E+02 -.278E+01 -.791E+00 -.106E+01 -.921E-04 -.392E-04 -.441E-03
0.816E+01 0.273E+00 0.375E+03 -.799E+01 -.907E-01 -.375E+03 -.184E+00 -.167E+00 0.295E+00 -.403E-04 -.545E-04 0.404E-03
-.533E+01 0.270E+01 -.214E+03 -.118E+01 -.121E+00 0.215E+03 0.651E+01 -.261E+01 -.993E+00 0.382E-04 -.542E-04 -.127E-03
-.515E+00 -.867E-01 0.739E+02 0.395E+00 -.108E+00 -.737E+02 0.173E-01 -.213E-01 0.255E-01 -.905E-05 0.823E-04 -.206E-03
-.262E+00 0.559E+01 0.227E+03 0.132E+00 -.524E+01 -.227E+03 0.893E-01 -.350E+00 -.253E+00 0.144E-05 0.889E-05 0.217E-03
0.252E+02 -.661E+02 -.455E+03 -.276E+02 0.650E+02 0.454E+03 0.233E+01 0.121E+01 0.116E+01 0.507E-04 0.327E-03 0.761E-03
0.324E+01 -.146E+02 0.509E+03 -.347E+01 0.172E+02 -.510E+03 0.227E+00 -.261E+01 0.162E+01 0.119E-04 0.228E-03 0.109E-04
0.892E+01 0.254E+01 -.105E+03 -.843E+01 -.312E+01 0.104E+03 0.153E-01 0.320E+00 0.114E+01 -.115E-03 0.461E-04 -.291E-03
0.664E+01 -.217E+01 0.373E+03 -.658E+01 0.216E+01 -.374E+03 -.830E-01 -.161E-01 0.384E+00 -.579E-04 0.102E-03 0.388E-03
0.425E+01 0.256E+02 -.270E+03 -.373E+01 -.239E+02 0.271E+03 -.511E+00 -.171E+01 -.162E+01 0.209E-04 0.368E-04 -.223E-04
-.394E+01 -.163E+01 0.816E+02 0.401E+01 0.117E+01 -.821E+02 -.357E-01 0.409E+00 0.257E+00 0.603E-04 -.975E-04 -.219E-03
-.656E+01 0.635E+01 0.227E+03 0.655E+01 -.607E+01 -.227E+03 0.801E-01 -.315E+00 0.253E+00 -.262E-05 -.218E-04 0.188E-03
-.474E+02 0.859E+02 -.495E+03 0.444E+02 -.822E+02 0.492E+03 0.300E+01 -.369E+01 0.251E+01 -.192E-04 -.188E-03 0.241E-03
-.597E+01 -.430E+01 0.511E+03 0.558E+01 0.710E+01 -.513E+03 0.444E+00 -.281E+01 0.157E+01 0.136E-04 -.823E-04 0.235E-03
0.145E+01 -.171E+02 -.642E+02 -.219E+01 0.183E+02 0.637E+02 0.462E+00 -.356E+00 0.248E+00 0.881E-04 -.482E-04 -.459E-03
-.128E+01 0.706E+00 0.381E+03 0.131E+01 -.673E+00 -.380E+03 -.254E-01 0.319E-01 -.332E+00 0.961E-05 -.638E-04 0.416E-03
-.127E+02 -.243E+02 -.229E+03 0.153E+02 0.239E+02 0.227E+03 -.263E+01 0.439E+00 0.167E+01 0.105E-04 -.343E-04 -.168E-03
-.250E+01 -.855E+01 0.746E+02 0.231E+01 0.755E+01 -.743E+02 0.125E+00 0.916E+00 -.199E+00 0.525E-04 0.969E-04 -.210E-03
-.720E-01 0.450E+01 0.232E+03 0.446E+00 -.428E+01 -.232E+03 -.313E+00 -.197E+00 0.249E+00 -.253E-04 0.213E-04 0.215E-03
-.401E+02 -.729E+02 -.479E+03 0.357E+02 0.744E+02 0.482E+03 0.445E+01 -.154E+01 -.328E+01 -.318E-04 0.200E-03 0.672E-03
-.673E+01 -.681E+01 0.512E+03 0.620E+01 0.960E+01 -.513E+03 0.571E+00 -.279E+01 0.160E+01 -.213E-05 0.199E-03 0.113E-03
-.318E+01 0.470E+01 -.103E+03 0.209E+01 -.621E+01 0.101E+03 0.145E+01 0.857E+00 0.242E+01 0.769E-04 0.643E-05 -.336E-03
-.266E+01 -.642E+01 0.385E+03 0.245E+01 0.606E+01 -.385E+03 0.220E+00 0.373E+00 -.625E-01 0.318E-05 0.119E-03 0.425E-03
-.238E+02 0.129E+02 -.280E+03 0.215E+02 -.140E+02 0.279E+03 0.237E+01 0.108E+01 0.991E+00 -.149E-04 0.258E-04 -.100E-03
-.256E+02 0.221E+02 -.556E+03 0.290E+02 -.216E+02 0.554E+03 -.345E+01 -.506E+00 0.227E+01 0.415E-05 0.165E-03 0.689E-03
-.449E+01 0.686E+02 -.572E+03 0.223E+01 -.673E+02 0.570E+03 0.229E+01 -.136E+01 0.273E+01 -.650E-04 -.157E-03 0.669E-03
0.179E+02 -.150E+02 -.561E+03 -.154E+02 0.163E+02 0.561E+03 -.285E+01 -.127E+01 0.432E+00 -.128E-03 0.312E-03 0.103E-02
0.768E+02 -.485E+02 0.902E+03 -.966E+02 0.416E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.662E-04 -.323E-03 -.281E-03
0.513E+02 -.242E+02 -.116E+03 -.617E+02 0.364E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.245E-03 -.224E-03 -.484E-03
0.108E+03 0.535E+01 0.457E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.172E+01 -.241E+00 -.557E-06 -.916E-04 0.527E-03
0.922E+02 0.974E+02 -.343E+03 -.102E+03 -.107E+03 0.324E+03 0.966E+01 0.985E+01 0.190E+02 -.788E-04 -.519E-03 0.230E-03
-.377E+02 0.794E+02 0.863E+03 0.312E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.144E+02 0.556E-04 -.101E-03 -.446E-03
-.619E+02 -.292E+02 0.696E+02 0.803E+02 0.388E+02 -.786E+02 -.184E+02 -.977E+01 0.896E+01 -.169E-03 -.206E-03 -.599E-03
-.857E+02 0.647E+01 0.447E+03 0.107E+03 -.904E+01 -.447E+03 -.211E+02 0.250E+01 -.589E-01 0.839E-06 -.123E-03 0.580E-03
0.337E+02 -.274E+02 -.617E+03 -.262E+02 0.143E+02 0.633E+03 -.752E+01 0.132E+02 -.153E+02 0.141E-04 0.299E-03 0.673E-03
0.167E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.438E+01 -.507E-04 -.923E-05 0.569E-03
0.650E+02 -.111E+02 -.911E+02 -.791E+02 0.823E+01 0.756E+02 0.136E+02 0.221E+01 0.167E+02 0.240E-03 -.271E-04 -.830E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.442E+01 -.107E-03 -.123E-03 0.498E-03
0.473E+02 -.934E+02 -.327E+03 -.522E+02 0.111E+03 0.343E+03 0.491E+01 -.177E+02 -.159E+02 -.183E-03 -.640E-04 -.489E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.681E+01 0.217E+02 -.898E+01 0.627E-05 -.894E-04 -.151E-03
0.791E+02 0.871E+02 -.863E+03 -.820E+02 -.709E+02 0.894E+03 0.295E+01 -.162E+02 -.309E+02 0.258E-03 -.546E-03 0.772E-03
-.256E+02 -.454E+02 0.303E+03 0.322E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.751E-04 -.200E-03 0.711E-04
-.561E+02 0.109E+03 -.953E+03 0.595E+02 -.116E+03 0.976E+03 -.340E+01 0.714E+01 -.226E+02 0.189E-05 0.672E-04 0.720E-03
0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.218E-03 -.381E-03 0.401E-04
0.721E+02 -.459E+02 -.700E+02 -.875E+02 0.550E+02 0.793E+02 0.151E+02 -.900E+01 -.979E+01 -.116E-03 0.224E-03 -.568E-03
0.103E+03 -.237E+00 0.455E+03 -.127E+03 -.122E+01 -.454E+03 0.241E+02 0.151E+01 -.431E+00 0.363E-04 0.127E-03 0.581E-03
-.648E+02 -.162E+02 -.449E+03 0.820E+02 0.497E+01 0.438E+03 -.172E+02 0.112E+02 0.109E+02 0.347E-04 0.539E-03 0.347E-03
-.456E+02 0.853E+02 0.859E+03 0.398E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.135E-03 0.378E-03 -.633E-03
-.521E+02 -.407E+02 0.578E+02 0.667E+02 0.512E+02 -.687E+02 -.146E+02 -.104E+02 0.109E+02 -.166E-03 0.200E-03 -.284E-03
-.892E+02 0.393E+01 0.446E+03 0.111E+03 -.566E+01 -.446E+03 -.219E+02 0.171E+01 -.182E+00 -.178E-04 0.500E-04 0.615E-03
-.646E+02 0.776E+02 -.698E+03 0.852E+02 -.852E+02 0.714E+03 -.206E+02 0.759E+01 -.167E+02 -.659E-04 -.178E-03 0.580E-03
0.989E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.249E+01 -.676E-04 0.294E-03 0.508E-03
0.494E+02 0.327E+02 -.145E+03 -.616E+02 -.362E+02 0.128E+03 0.123E+02 0.341E+01 0.173E+02 0.129E-03 0.876E-04 -.372E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.375E+01 -.135E-03 0.131E-03 0.410E-03
0.574E+02 0.174E+02 -.404E+03 -.689E+02 -.158E+02 0.420E+03 0.115E+02 -.161E+01 -.163E+02 -.112E-03 0.101E-03 -.235E-03
-.355E+02 0.763E+02 0.130E+03 0.449E+02 -.954E+02 -.117E+03 -.934E+01 0.192E+02 -.132E+02 0.336E-04 0.121E-03 -.178E-03
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.503E-04 0.483E-04 0.230E-03
-.950E+02 -.576E+02 -.954E+03 0.104E+03 0.646E+02 0.979E+03 -.921E+01 -.699E+01 -.248E+02 0.774E-04 0.358E-03 0.146E-02
0.682E+02 -.482E+02 0.908E+03 -.896E+02 0.415E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.425E-04 -.303E-03 -.171E-03
0.534E+02 -.166E+02 -.116E+03 -.665E+02 0.304E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.252E-03 -.253E-03 -.596E-03
0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.892E-04 -.798E-04 0.674E-03
-.222E+02 0.109E+03 -.351E+03 0.120E+02 -.123E+03 0.332E+03 0.102E+02 0.143E+02 0.187E+02 0.235E-03 -.382E-03 -.117E-03
-.579E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.265E-03 -.166E-03 -.258E-03
-.787E+02 -.458E+02 0.117E+03 0.968E+02 0.572E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.671E-04 -.163E-03 -.560E-03
-.328E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 -.111E-04 -.123E-03 0.399E-03
-.820E+02 -.105E+03 -.497E+03 0.924E+02 0.128E+03 0.491E+03 -.103E+02 -.236E+02 0.605E+01 -.172E-03 -.494E-04 0.399E-03
0.107E+00 0.701E+02 0.696E+03 0.320E+00 -.869E+02 -.700E+03 -.379E+00 0.168E+02 0.368E+01 0.689E-04 -.880E-04 0.512E-03
0.648E+01 0.625E+02 -.128E+03 -.108E+02 -.787E+02 0.114E+03 0.545E+01 0.159E+02 0.124E+02 -.263E-03 -.230E-03 -.321E-03
0.542E+01 -.823E+02 0.643E+03 -.824E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.442E-04 -.178E-03 0.623E-03
-.952E+01 -.145E+03 -.318E+03 0.208E+01 0.166E+03 0.331E+03 0.745E+01 -.211E+02 -.136E+02 0.254E-03 0.338E-04 -.456E-03
-.313E+02 0.591E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.245E-04 -.454E-04 -.241E-04
0.134E+02 0.209E+03 -.908E+03 -.194E+02 -.233E+03 0.924E+03 0.604E+01 0.242E+02 -.156E+02 -.155E-03 -.476E-03 0.844E-03
-.144E+02 -.616E+02 0.290E+03 0.178E+02 0.779E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.789E-04 -.154E-03 0.860E-04
0.747E+02 0.111E+03 -.100E+04 -.880E+02 -.113E+03 0.103E+04 0.133E+02 0.174E+01 -.300E+02 0.969E-04 -.554E-03 0.134E-02
0.702E+02 -.466E+02 0.904E+03 -.924E+02 0.407E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.430E-04 -.390E-03 0.155E-03
0.473E+02 -.596E+02 -.111E+03 -.585E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.153E+02 0.252E-03 0.232E-03 -.694E-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 0.647E-04 0.840E-04 0.756E-03
-.345E+02 0.485E+01 -.494E+03 0.386E+02 -.202E+02 0.483E+03 -.408E+01 0.153E+02 0.108E+02 -.132E-03 0.410E-03 0.536E-03
-.555E+02 0.823E+02 0.856E+03 0.511E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.149E-03 0.395E-03 -.362E-03
-.598E+02 -.359E+02 0.808E+02 0.749E+02 0.479E+02 -.938E+02 -.151E+02 -.119E+02 0.130E+02 0.859E-05 0.153E-03 -.210E-03
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.190E-04 0.127E-03 0.467E-03
-.108E+03 0.587E+02 -.650E+03 0.126E+03 -.667E+02 0.658E+03 -.183E+02 0.804E+01 -.780E+01 -.638E-04 -.282E-03 0.187E-03
0.462E+01 0.491E+02 0.701E+03 -.468E+01 -.641E+02 -.705E+03 0.119E+00 0.150E+02 0.390E+01 0.814E-04 0.353E-03 0.401E-03
0.422E+02 0.631E+02 -.178E+03 -.557E+02 -.776E+02 0.162E+03 0.129E+02 0.150E+02 0.173E+02 -.409E-04 0.250E-03 -.488E-03
0.110E+01 -.922E+02 0.655E+03 -.327E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.388E+01 0.660E-04 0.154E-03 0.487E-03
0.256E+02 0.181E+02 -.389E+03 -.360E+02 -.119E+02 0.401E+03 0.104E+02 -.624E+01 -.123E+02 0.128E-03 -.223E-04 -.253E-03
-.362E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.695E-04 0.121E-03 -.415E-04
0.349E+02 -.893E+02 -.618E+03 -.446E+02 0.878E+02 0.594E+03 0.976E+01 0.155E+01 0.241E+02 0.825E-04 0.617E-03 0.127E-02
-.229E+02 -.528E+02 0.301E+03 0.285E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.580E-04 0.923E-04 0.240E-03
0.944E+02 -.136E+03 -.865E+03 -.106E+03 0.149E+03 0.883E+03 0.121E+02 -.130E+02 -.184E+02 -.182E-03 0.616E-03 0.159E-02
-.691E+01 0.967E+02 -.959E+03 0.118E+02 -.102E+03 0.978E+03 -.477E+01 0.556E+01 -.195E+02 -.132E-03 0.631E-04 0.151E-02
0.349E+01 0.119E+02 -.479E+03 -.257E+02 0.916E+01 0.471E+03 0.222E+02 -.211E+02 0.771E+01 0.159E-03 -.323E-03 0.430E-03
-.773E+02 -.158E+03 -.948E+03 0.103E+03 0.151E+03 0.976E+03 -.258E+02 0.761E+01 -.279E+02 -.303E-03 -.201E-03 0.835E-03
-.907E+02 0.900E+01 -.926E+03 0.112E+03 0.223E+02 0.936E+03 -.214E+02 -.313E+02 -.102E+02 -.869E-04 0.157E-03 0.170E-02
0.981E+02 -.155E+03 -.722E+03 -.109E+03 0.181E+03 0.698E+03 0.106E+02 -.254E+02 0.241E+02 0.137E-03 0.450E-03 0.143E-02
-.343E+02 -.220E+02 -.924E+03 0.743E+01 0.297E+02 0.949E+03 0.267E+02 -.749E+01 -.247E+02 -.199E-03 0.325E-03 0.132E-02
0.112E+03 -.108E+03 -.710E+03 -.138E+03 0.126E+03 0.745E+03 0.267E+02 -.177E+02 -.342E+02 -.631E-03 0.415E-03 0.102E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.118E-04 -.691E-04 -.518E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.252E-05 -.263E-04 -.124E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.380E-05 -.359E-04 -.322E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.245E-04 0.667E-04 -.226E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.352E-05 -.479E-04 -.317E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.105E-04 -.524E-04 -.492E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.199E-04 -.194E-04 -.284E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.130E-04 0.730E-04 -.137E-03
-.343E+02 0.376E+02 -.269E+02 0.401E+02 -.405E+02 0.225E+02 -.582E+01 0.286E+01 0.437E+01 0.104E-04 -.525E-04 0.188E-05
0.453E+02 0.547E+02 -.969E+02 -.512E+02 -.594E+02 0.935E+02 0.581E+01 0.466E+01 0.330E+01 -.187E-04 -.112E-03 0.570E-04
0.462E+02 -.764E+02 -.146E+03 -.511E+02 0.831E+02 0.146E+03 0.489E+01 -.668E+01 0.442E+00 -.935E-04 -.275E-04 0.148E-03
-.251E+02 0.751E+02 -.163E+03 0.277E+02 -.829E+02 0.164E+03 -.249E+01 0.777E+01 -.544E+00 0.459E-04 -.314E-04 0.269E-03
0.359E+02 -.833E+00 -.198E+03 -.403E+02 -.196E+01 0.204E+03 0.458E+01 0.275E+01 -.636E+01 -.552E-05 0.504E-04 0.343E-03
-.905E+02 0.505E+01 -.160E+03 0.985E+02 -.541E+01 0.162E+03 -.810E+01 0.435E+00 -.154E+01 -.580E-04 0.723E-04 0.154E-03
-.516E+02 0.229E+02 -.131E+03 0.579E+02 -.264E+02 0.132E+03 -.678E+01 0.383E+01 -.102E+01 -.152E-03 0.801E-04 0.141E-03
0.327E+02 -.277E+02 -.596E+02 -.342E+02 0.280E+02 0.511E+02 0.144E+01 -.266E+00 0.827E+01 -.662E-04 0.730E-04 0.305E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.237E+02 0.103E+03 0.711E-12 0.711E-14 -.111E-11 0.136E+03 0.238E+02 -.103E+03 -.597E-03 0.103E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027533 0.085412 0.046638
3.64319 1.18663 7.19093 -0.076416 -0.052188 -0.087398
2.94014 0.84976 14.25108 -0.003528 0.017464 0.023965
0.98016 3.85214 3.50165 -0.002549 -0.024351 -0.039871
0.91191 3.70066 10.83196 -0.002337 0.533899 -0.544031
3.42637 3.59238 5.35134 -0.006033 0.014383 -0.093170
3.36687 3.36324 12.56635 0.006994 -0.036754 -0.086045
1.25716 6.12920 8.94385 -0.103704 -0.216388 0.220126
3.70061 6.06168 7.17946 -0.040434 -0.001026 0.031283
3.26457 5.73322 14.51207 -0.032996 0.063465 0.039974
1.10768 8.70983 3.42919 -0.002125 -0.006653 -0.050942
0.86185 8.51466 10.85531 0.495358 -0.252168 0.024833
3.50580 8.47334 5.34819 -0.024932 -0.027398 -0.096673
3.38396 8.15525 12.64098 0.010297 0.026871 -0.041300
6.08976 1.66641 9.05526 0.026270 -0.049621 -0.233510
8.47391 0.94253 7.21552 0.070626 -0.037862 -0.124173
7.93595 1.18518 14.44861 -0.014187 -0.008028 -0.001459
5.81565 3.57445 3.47499 0.049769 -0.007850 -0.024955
5.84833 4.11701 10.79491 -0.279461 0.856484 -0.215870
8.25403 3.36542 5.37144 0.011520 0.063620 -0.100656
8.17635 3.44026 12.55432 0.019324 0.017191 0.001570
6.16166 6.59339 9.01815 -0.056453 -0.083828 0.096371
8.53625 5.87040 7.14229 0.061358 0.020558 0.010574
7.98411 6.38694 15.22130 0.045448 0.013916 0.013219
5.88685 8.45173 3.45303 0.041192 0.001472 -0.012950
5.75108 8.99104 10.84739 0.354734 -0.649350 0.560681
8.35242 8.26439 5.29994 0.009005 0.012357 -0.123698
8.20819 8.34406 12.75333 0.012787 -0.041047 0.035282
9.41027 3.76193 15.25255 0.002868 0.054095 0.004165
5.28901 2.08616 15.17668 0.032287 -0.053585 -0.027934
5.56640 4.97405 16.26576 -0.327728 0.087419 -0.218656
0.69799 0.14651 2.41642 -0.012472 -0.017469 0.024696
0.79461 0.27824 10.26788 -0.106787 -0.026187 0.000184
2.93808 2.34424 6.28344 0.006236 0.004442 0.040803
2.91573 1.81141 12.92632 -0.041397 -0.003850 -0.016542
1.50512 2.61629 2.51596 0.002464 0.039149 0.014991
1.52236 2.69321 9.71735 -0.030031 -0.163418 -0.060951
4.07524 4.76882 6.27120 0.021384 -0.067773 -0.002696
3.51489 4.23852 13.94258 -0.013624 0.005846 -0.029927
4.53334 3.00847 4.30796 0.030680 -0.021538 0.016112
4.37021 3.65170 11.25589 -0.507335 -0.660432 1.220127
2.17067 4.24195 4.54961 -0.035965 0.020043 0.024477
1.94030 3.96668 12.02596 0.007229 0.006221 -0.005112
2.60550 0.68284 8.34240 0.018690 -0.005134 -0.007508
1.46941 0.67987 14.92993 -0.012991 -0.003926 -0.013840
0.13701 1.40821 7.86991 -0.031236 0.024870 -0.013655
8.73215 2.24427 15.43000 0.000006 -0.007505 0.023304
0.49536 5.06854 2.56549 -0.005877 -0.018769 0.027814
0.69133 5.13438 10.09884 -0.286406 0.164011 -0.468554
3.00486 7.23003 6.27931 -0.012987 0.047569 -0.002491
3.75243 6.70972 13.28298 0.032972 -0.004409 -0.034979
1.61609 7.42942 2.49391 0.004180 0.005562 0.026794
1.40408 7.58213 9.65039 -0.048772 0.130625 0.016561
4.11017 9.66701 6.28089 0.020252 -0.022018 0.029731
3.67113 9.20519 13.84782 0.002756 0.005999 -0.006132
4.64460 7.88531 4.34328 0.010803 0.003479 0.038212
4.28641 8.47814 11.32577 0.123764 -0.115314 0.069181
2.27596 9.10900 4.49739 -0.010865 0.024339 0.039974
1.83420 8.38393 12.16797 -0.015176 -0.079347 -0.031116
2.70045 5.62431 8.39224 0.063747 0.018761 -0.064219
0.28041 6.25708 7.65577 -0.013247 0.061847 -0.075901
8.97527 5.22072 15.92510 -0.010951 0.007722 -0.009575
5.43753 9.62382 2.44379 0.011072 -0.012746 0.017970
5.60880 0.78033 10.33861 0.070264 -0.058403 0.254044
7.96584 1.89758 6.00423 -0.025258 0.021062 0.046432
7.65608 1.95833 13.02819 0.011369 0.020625 0.008499
6.33914 2.30596 2.53196 -0.011662 0.025465 0.011036
6.42018 3.16217 9.60558 0.085045 -0.053329 0.201607
8.56655 4.33340 6.63840 -0.011246 -0.086223 -0.027268
9.00855 4.17028 13.72384 0.026571 -0.016677 -0.016203
9.50238 3.20729 4.35038 0.047916 -0.033450 0.008125
9.22310 3.17975 11.40751 1.102149 -0.323753 -1.728197
6.98005 3.94776 4.55312 -0.040157 0.011665 0.019953
6.88368 4.24247 12.04832 0.007238 0.008827 0.006677
7.39455 0.94838 8.42524 -0.093128 0.025308 0.088284
6.50806 0.94784 15.23421 -0.037822 0.001102 -0.036886
4.95317 1.81032 7.91203 0.080054 0.016574 0.096331
3.82899 1.45967 15.49846 0.024405 0.040249 -0.056139
5.40081 4.76328 2.47208 -0.007063 -0.004250 -0.003667
5.72889 5.64051 10.25825 -0.195138 0.061771 -0.329999
8.05086 6.77733 5.88571 -0.033101 0.038266 0.011625
8.21722 7.00005 13.70018 0.044332 0.003617 0.014607
6.37924 7.16884 2.51406 0.011017 0.019084 0.018946
6.31915 8.09314 9.62248 -0.005764 0.127424 -0.043939
8.66875 9.20291 6.59193 0.011922 -0.019845 0.027685
8.64770 9.53594 13.90595 0.029744 0.000988 -0.018104
9.59971 8.13111 4.27945 0.059249 -0.028323 0.026048
9.12757 8.07245 11.38136 -0.640061 0.478933 1.578585
7.08244 8.86113 4.48485 -0.048840 0.037674 0.006363
6.75927 8.82770 12.16052 0.010223 0.004926 0.007530
7.56425 6.05952 8.42406 -0.024391 -0.006347 0.003238
6.54889 5.62136 15.13888 0.078700 -0.033367 -0.175253
5.06937 6.63853 7.82524 0.013762 0.021415 -0.039079
4.12505 5.70539 15.93587 0.150312 -0.083130 -0.024619
5.55038 3.34189 16.15734 0.105765 -0.023331 -0.061529
5.25973 2.55921 13.59260 -0.014175 -0.096162 -0.024988
8.06491 7.56604 16.35690 -0.041156 -0.072912 -0.069631
1.18641 3.56688 15.78068 0.030179 -0.002191 -0.006341
1.76482 6.28514 14.82504 -0.040247 0.056256 0.015303
6.07563 5.27186 17.79344 -0.080946 0.215463 0.041423
3.71841 6.63449 18.62332 0.327147 -0.118394 0.612914
1.00570 1.09031 2.51267 0.003358 -0.016479 -0.014458
1.94674 2.90037 1.69924 0.007590 -0.015815 -0.006538
0.93543 5.96285 2.56643 0.010550 0.011547 -0.012876
2.04724 7.67811 1.65985 0.000401 -0.016874 0.000482
5.77267 0.81621 2.53088 0.002962 -0.015641 -0.028926
6.71537 2.57148 1.67677 0.000237 -0.012526 0.001694
5.77530 5.68547 2.53725 0.013508 0.018624 -0.012383
6.76885 7.42156 1.66092 0.003788 -0.019797 0.002547
6.00266 2.18926 13.06527 0.006650 -0.024273 -0.048533
0.78574 0.12164 14.51106 -0.028830 -0.018177 -0.004473
7.48144 8.33934 16.27371 0.015722 -0.044659 -0.008605
1.46341 2.62974 15.83152 0.021729 -0.029084 0.003185
1.24844 5.94451 15.57568 0.122607 -0.043987 0.125113
7.03583 5.21141 17.94436 -0.105559 0.074779 0.070070
4.57310 6.14735 18.72077 -0.504673 0.357173 -0.089765
3.57664 6.65272 17.66462 -0.011849 -0.042574 -0.193071
-----------------------------------------------------------------------------------
total drift: 0.061437 0.099920 0.020251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0716389904 eV
energy without entropy= -847.0832348390 energy(sigma->0) = -847.07550427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.965 0.489 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.959 0.477 2.060
30 0.628 0.978 0.494 2.100
31 0.625 0.970 0.491 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.005 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
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 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 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 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.237 2.966 0.006 4.209
95 1.233 2.994 0.005 4.233
96 1.244 2.985 0.010 4.240
97 1.243 2.954 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.241 2.966 0.010 4.218
100 1.240 2.966 0.010 4.216
101 1.248 2.935 0.015 4.199
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 0.152 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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.157
116 0.151 0.005 0.000 0.157
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 981.294
User time (sec): 797.925
System time (sec): 183.369
Elapsed time (sec): 981.907
Maximum memory used (kb): 945320.
Average memory used (kb): N/A
Minor page faults: 317666
Major page faults: 0
Voluntary context switches: 21640