./iterations/neb0_image01_iter30_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 05:30:50
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 57 1.62 55 1.63 51 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.565 0.515 0.694- 94 1.63 92 1.64 95 1.64 100 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.381 0.688 0.566- 14 1.63 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.587 0.680- 31 1.63 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.631- 114 0.97 10 1.63
100 0.611 0.550 0.760- 115 0.98 31 1.65
101 0.362 0.695 0.799- 116 0.96 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.707 0.539 0.770- 100 0.98
116 0.448 0.646 0.800- 101 0.96
117 0.343 0.696 0.758- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302336730 0.087560110 0.608523510
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346069280 0.344209120 0.536018320
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331883090 0.588381100 0.618586380
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347265820 0.838261760 0.539264300
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814532780 0.121069630 0.616758380
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840089400 0.352473650 0.535859440
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817492260 0.654960530 0.649758090
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842982900 0.855066520 0.544402160
0.965195010 0.385744580 0.651283030
0.543299040 0.216290250 0.647689680
0.565216730 0.514931260 0.693833040
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297849190 0.185718740 0.551749900
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360569090 0.435061370 0.594736270
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200150410 0.407146700 0.513050180
0.268303470 0.069554680 0.356021960
0.151977470 0.068047280 0.637837260
0.014977020 0.143995640 0.335854020
0.897330810 0.229012820 0.658636030
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.381389240 0.688020850 0.565910560
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377951590 0.945136410 0.590997730
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188330540 0.861554460 0.519416160
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916509990 0.533774640 0.679922450
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785986190 0.200731600 0.556151740
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925937990 0.426778520 0.585736550
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707345030 0.434939960 0.514267130
0.759774050 0.096805540 0.359557990
0.667609990 0.098952590 0.650325190
0.509230030 0.185260820 0.337651730
0.393264540 0.152083220 0.661393260
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843176820 0.717345740 0.584786070
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887344750 0.977708940 0.593618150
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694405400 0.905240830 0.519013180
0.777189760 0.621330640 0.359507640
0.668102250 0.581033370 0.646004630
0.521155360 0.680751250 0.333947090
0.418645670 0.587132610 0.679800460
0.570330920 0.346744250 0.688859190
0.538959870 0.261211490 0.579605970
0.826996000 0.775979890 0.697958270
0.121238170 0.367090520 0.674372680
0.176087110 0.641872310 0.631382570
0.610728860 0.549621910 0.760154510
0.362054800 0.694902190 0.799470630
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.615471040 0.223489700 0.557184800
0.081731220 0.011182990 0.619728160
0.766511940 0.854713770 0.694293750
0.150784150 0.271248760 0.676665710
0.130123700 0.609442330 0.665760150
0.707408540 0.538724840 0.770096570
0.447972690 0.646090160 0.800299830
0.343226550 0.695751380 0.758239280
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30233673 0.08756011 0.60852351
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34606928 0.34420912 0.53601832
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33188309 0.58838110 0.61858638
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34726582 0.83826176 0.53926430
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81453278 0.12106963 0.61675838
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84008940 0.35247365 0.53585944
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81749226 0.65496053 0.64975809
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84298290 0.85506652 0.54440216
0.96519501 0.38574458 0.65128303
0.54329904 0.21629025 0.64768968
0.56521673 0.51493126 0.69383304
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29784919 0.18571874 0.55174990
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36056909 0.43506137 0.59473627
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20015041 0.40714670 0.51305018
0.26830347 0.06955468 0.35602196
0.15197747 0.06804728 0.63783726
0.01497702 0.14399564 0.33585402
0.89733081 0.22901282 0.65863603
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38138924 0.68802085 0.56591056
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37795159 0.94513641 0.59099773
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18833054 0.86155446 0.51941616
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91650999 0.53377464 0.67992245
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78598619 0.20073160 0.55615174
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92593799 0.42677852 0.58573655
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70734503 0.43493996 0.51426713
0.75977405 0.09680554 0.35955799
0.66760999 0.09895259 0.65032519
0.50923003 0.18526082 0.33765173
0.39326454 0.15208322 0.66139326
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84317682 0.71734574 0.58478607
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88734475 0.97770894 0.59361815
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69440540 0.90524083 0.51901318
0.77718976 0.62133064 0.35950764
0.66810225 0.58103337 0.64600463
0.52115536 0.68075125 0.33394709
0.41864567 0.58713261 0.67980046
0.57033092 0.34674425 0.68885919
0.53895987 0.26121149 0.57960597
0.82699600 0.77597989 0.69795827
0.12123817 0.36709052 0.67437268
0.17608711 0.64187231 0.63138257
0.61072886 0.54962191 0.76015451
0.36205480 0.69490219 0.79947063
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61547104 0.22348970 0.55718480
0.08173122 0.01118299 0.61972816
0.76651194 0.85471377 0.69429375
0.15078415 0.27124876 0.67666571
0.13012370 0.60944233 0.66576015
0.70740854 0.53872484 0.77009657
0.44797269 0.64609016 0.80029983
0.34322655 0.69575138 0.75823928
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94606584 0.85321373 14.25629406
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37220981 3.35408381 12.55766568
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23397503 5.73337372 14.49204376
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38386928 8.16829083 12.63371146
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93706806 1.17974122 14.44921796
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18609994 3.43461604 12.55394349
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96590618 6.38214499 15.22232461
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21429513 8.33204179 12.75407960
9.40516904 3.75881863 15.25805042
5.29407970 2.10760141 15.17386656
5.50765269 5.01765498 16.25489843
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90233782 1.80970283 12.92622010
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51350060 4.23937721 13.93329102
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95032964 3.96736773 12.01957544
2.61443487 0.67776306 8.34076855
1.48091710 0.66307447 14.94304722
0.14594088 1.40313959 7.86828051
8.74387856 2.23157420 15.43031415
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71637880 6.70429533 13.25797151
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68288124 9.20971162 13.84570570
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83515305 8.39526236 12.16871558
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93076663 5.20127090 15.92900558
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65890095 1.95599294 13.02934500
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02263607 4.15866647 13.72244846
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89259632 4.23819415 12.04808576
7.40348147 0.94330416 8.42360953
6.50540538 0.96422570 15.23561045
4.96210037 1.80524071 7.91039668
3.83209552 1.48194756 15.49490965
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21618475 6.99004644 13.70018092
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64657119 9.52710878 13.90709606
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76650843 8.82095632 12.15927470
7.57318572 6.05444458 8.42242995
6.51020212 5.66177509 15.13438975
5.07830460 6.63345802 7.82360556
4.07941738 5.72120803 15.92614764
5.55748699 3.37878693 16.13837267
5.25179744 2.54532835 13.57882319
8.05851366 7.56139636 16.35154300
1.18138352 3.57704750 15.79898735
1.71584915 6.25460919 14.79182881
5.95113745 5.35569177 17.80865661
3.52797783 6.77134931 18.72974209
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99734676 2.17775515 13.05354720
0.79641516 0.10897063 14.51879302
7.46913763 8.32860448 16.26569180
1.46928901 2.64313472 15.85270772
1.26796697 5.93860109 15.59721575
6.89321518 5.24950723 18.04157601
4.36518924 6.29570927 18.74916832
3.34450934 6.77962409 17.76378722
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1346
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231059E+04 (-0.2386330E+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 = 45830.29854537
-Hartree energ DENC = -75935.93395181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77576904
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01100077
eigenvalues EBANDS = -1936.12999263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.05928561 eV
energy without entropy = 4231.07028638 energy(sigma->0) = 4231.06295254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661891E+04 (-0.4558767E+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 = 45830.29854537
-Hartree energ DENC = -75935.93395181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77576904
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01500843
eigenvalues EBANDS = -6598.04671868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.83143124 eV
energy without entropy = -430.84643967 energy(sigma->0) = -430.83643405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126496E+03 (-0.5104476E+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 = 45830.29854537
-Hartree energ DENC = -75935.93395181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77576904
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01272512
eigenvalues EBANDS = -7110.69406921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.48106508 eV
energy without entropy = -943.49379020 energy(sigma->0) = -943.48530679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220741E+02 (-0.1216192E+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 = 45830.29854537
-Hartree energ DENC = -75935.93395181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77576904
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01259511
eigenvalues EBANDS = -7122.90135124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68847712 eV
energy without entropy = -955.70107223 energy(sigma->0) = -955.69267549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015754E+00 (-0.4010361E+00)
number of electron 559.9999799 magnetization
augmentation part 51.8875993 magnetization
Broyden mixing:
rms(total) = 0.81245E+01 rms(broyden)= 0.81189E+01
rms(prec ) = 0.84362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -75935.93395181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77576904
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01256092
eigenvalues EBANDS = -7123.30289249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.09005256 eV
energy without entropy = -956.10261348 energy(sigma->0) = -956.09423953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080852E+03 (-0.4711851E+02)
number of electron 559.9999841 magnetization
augmentation part 42.2415756 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77241.11423474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76367754
PAW double counting = 45910.85098231 -45514.21605860
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5770.31657667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.00489798 eV
energy without entropy = -848.01649380 energy(sigma->0) = -848.00876325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4650077E+00 (-0.1436922E+01)
number of electron 559.9999843 magnetization
augmentation part 41.5636348 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77448.92677956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90783967
PAW double counting = 65560.27561775 -65163.30418332
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.51969705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53989031 eV
energy without entropy = -847.55148615 energy(sigma->0) = -847.54375559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3345480E+00 (-0.9566539E-01)
number of electron 559.9999842 magnetization
augmentation part 41.7767985 magnetization
Broyden mixing:
rms(total) = 0.59272E+00 rms(broyden)= 0.59270E+00
rms(prec ) = 0.60994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0864 1.0864 2.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77545.97799017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.89373724
PAW double counting = 75616.10947746 -75219.19153098
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.06634801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20534227 eV
energy without entropy = -847.21693810 energy(sigma->0) = -847.20920755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4352116E-01 (-0.4102772E-01)
number of electron 559.9999842 magnetization
augmentation part 41.7022495 magnetization
Broyden mixing:
rms(total) = 0.85760E-01 rms(broyden)= 0.85716E-01
rms(prec ) = 0.96141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.5209 1.0377 1.0377 1.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77669.89849344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80532393
PAW double counting = 83456.75600637 -83060.41178121
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.44018894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16182111 eV
energy without entropy = -847.17341694 energy(sigma->0) = -847.16568639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6783869E-02 (-0.7058743E-02)
number of electron 559.9999842 magnetization
augmentation part 41.6589373 magnetization
Broyden mixing:
rms(total) = 0.58789E-01 rms(broyden)= 0.58759E-01
rms(prec ) = 0.66899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.5549 1.6717 1.0270 1.0270 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77692.98405578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35697552
PAW double counting = 83010.16448404 -82613.78416758
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.94915337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16860498 eV
energy without entropy = -847.18020081 energy(sigma->0) = -847.17247025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1949514E-04 (-0.6490237E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6725406 magnetization
Broyden mixing:
rms(total) = 0.33189E-01 rms(broyden)= 0.33186E-01
rms(prec ) = 0.41909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.5001 2.2574 1.0319 1.0319 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77703.63443062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46078696
PAW double counting = 82799.27689577 -82402.81486265
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.48428715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16858548 eV
energy without entropy = -847.18018132 energy(sigma->0) = -847.17245076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1596991E-02 (-0.6968560E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6730809 magnetization
Broyden mixing:
rms(total) = 0.11657E-01 rms(broyden)= 0.11645E-01
rms(prec ) = 0.20599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.9540 2.5201 1.1473 1.1473 0.9018 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77720.41736150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59983127
PAW double counting = 82480.22442950 -82083.69655193
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.90784200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17018247 eV
energy without entropy = -847.18177831 energy(sigma->0) = -847.17404775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3362964E-02 (-0.4240530E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6783008 magnetization
Broyden mixing:
rms(total) = 0.13335E-01 rms(broyden)= 0.13329E-01
rms(prec ) = 0.17427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1226 2.5411 1.1514 1.1514 1.1428 1.1428 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77732.78393959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66979722
PAW double counting = 82384.44264493 -81987.86677156
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.66258864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17354543 eV
energy without entropy = -847.18514127 energy(sigma->0) = -847.17741071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3875981E-02 (-0.2770096E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6775510 magnetization
Broyden mixing:
rms(total) = 0.93369E-02 rms(broyden)= 0.93287E-02
rms(prec ) = 0.12206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
3.5138 2.4387 2.2274 1.1334 1.1334 0.9009 1.0322 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77739.89222117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69589799
PAW double counting = 82432.08662719 -82035.51038889
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.58464874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17742142 eV
energy without entropy = -847.18901726 energy(sigma->0) = -847.18128670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4849985E-02 (-0.1229455E-03)
number of electron 559.9999842 magnetization
augmentation part 41.6756441 magnetization
Broyden mixing:
rms(total) = 0.36496E-02 rms(broyden)= 0.36435E-02
rms(prec ) = 0.53953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
4.7852 2.7707 2.4850 1.0768 1.0768 1.0851 1.0851 0.9233 0.9233 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77748.54066266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73036583
PAW double counting = 82531.17733565 -82134.60826099
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.96836143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18227140 eV
energy without entropy = -847.19386724 energy(sigma->0) = -847.18613668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2153902E-02 (-0.4043556E-04)
number of electron 559.9999842 magnetization
augmentation part 41.6743519 magnetization
Broyden mixing:
rms(total) = 0.36327E-02 rms(broyden)= 0.36314E-02
rms(prec ) = 0.43037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
5.3147 2.8251 2.4705 1.0134 1.0134 1.0265 1.0265 1.1475 1.1475 0.8559
0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77752.51365072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73482473
PAW double counting = 82545.85582123 -82149.29089656
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.99783617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18442530 eV
energy without entropy = -847.19602114 energy(sigma->0) = -847.18829058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1038702E-02 (-0.1855021E-04)
number of electron 559.9999842 magnetization
augmentation part 41.6745055 magnetization
Broyden mixing:
rms(total) = 0.24487E-02 rms(broyden)= 0.24471E-02
rms(prec ) = 0.29209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
5.6452 2.8290 2.4563 1.3471 1.3471 1.2975 1.0536 1.0536 0.8807 0.8807
0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77753.63800329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73022432
PAW double counting = 82531.12015170 -82134.55602166
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.86912728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18546400 eV
energy without entropy = -847.19705984 energy(sigma->0) = -847.18932928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7302332E-03 (-0.2639523E-05)
number of electron 559.9999842 magnetization
augmentation part 41.6747304 magnetization
Broyden mixing:
rms(total) = 0.13357E-02 rms(broyden)= 0.13354E-02
rms(prec ) = 0.17008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
6.8872 3.2362 2.5344 2.4738 0.9659 0.9659 1.1797 1.1797 0.8685 1.0438
1.0438 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77754.32694736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72704364
PAW double counting = 82520.24399362 -82123.68078771
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.17680863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18619424 eV
energy without entropy = -847.19779008 energy(sigma->0) = -847.19005952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5375609E-03 (-0.3898553E-05)
number of electron 559.9999842 magnetization
augmentation part 41.6750956 magnetization
Broyden mixing:
rms(total) = 0.71985E-03 rms(broyden)= 0.71915E-03
rms(prec ) = 0.86482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
7.0952 3.4073 2.6185 2.4803 1.2480 1.2480 0.9871 0.9871 1.0297 1.0297
0.8730 0.8730 1.0853 1.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77755.02764648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72434876
PAW double counting = 82513.23741944 -82116.67499645
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.47316926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18673180 eV
energy without entropy = -847.19832764 energy(sigma->0) = -847.19059708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9539004E-04 (-0.3236003E-05)
number of electron 559.9999842 magnetization
augmentation part 41.6748245 magnetization
Broyden mixing:
rms(total) = 0.69033E-03 rms(broyden)= 0.68916E-03
rms(prec ) = 0.76404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
7.3619 3.5374 2.8098 2.4761 1.2626 1.2626 0.9824 0.9824 1.1230 1.1230
0.8933 0.8933 0.9622 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77755.16360722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72726821
PAW double counting = 82514.60655832 -82118.04394060
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.34041810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18682719 eV
energy without entropy = -847.19842303 energy(sigma->0) = -847.19069247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3278960E-04 (-0.3408262E-06)
number of electron 559.9999842 magnetization
augmentation part 41.6749744 magnetization
Broyden mixing:
rms(total) = 0.59645E-03 rms(broyden)= 0.59641E-03
rms(prec ) = 0.64354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.4117 3.7475 2.8261 2.4513 1.6058 1.2795 1.2795 1.0557 1.0557 0.8578
0.8968 0.8968 0.9734 0.9734 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77755.21297420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72694817
PAW double counting = 82513.97231421 -82117.40862787
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.29183250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18685998 eV
energy without entropy = -847.19845582 energy(sigma->0) = -847.19072526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1935986E-04 (-0.2106485E-06)
number of electron 559.9999842 magnetization
augmentation part 41.6750001 magnetization
Broyden mixing:
rms(total) = 0.27299E-03 rms(broyden)= 0.27287E-03
rms(prec ) = 0.30698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.8271 4.6630 2.9293 2.4909 2.2160 1.2583 1.2583 1.0072 1.0072 1.0278
1.0278 0.8685 0.8685 0.9881 0.9881 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77755.25172185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72756204
PAW double counting = 82516.15961470 -82119.59537582
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.25427060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18687934 eV
energy without entropy = -847.19847518 energy(sigma->0) = -847.19074462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8122319E-05 (-0.1578910E-06)
number of electron 559.9999842 magnetization
augmentation part 41.6750001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.29854537
-Hartree energ DENC = -77755.31040462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72813164
PAW double counting = 82516.71320108 -82120.14869577
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.19643199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18688746 eV
energy without entropy = -847.19848330 energy(sigma->0) = -847.19075274
--------------------------------------------------------------------------------------------------------
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 -90.3082 2 -90.2990 3 -90.2541 4 -89.9461 5 -90.0641
6 -90.2165 7 -90.4310 8 -90.1801 9 -90.2393 10 -90.2613
11 -89.9169 12 -90.4430 13 -90.2034 14 -90.3775 15 -90.4600
16 -90.2797 17 -91.1991 18 -89.9622 19 -90.4026 20 -90.1879
21 -90.4740 22 -90.2438 23 -90.1699 24 -90.6501 25 -89.9396
26 -90.5897 27 -90.1812 28 -91.1978 29 -90.7914 30 -90.6994
31 -90.5289 32 -75.4306 33 -76.3149 34 -76.1488 35 -76.0111
36 -76.4460 37 -76.1238 38 -76.1402 39 -75.9478 40 -76.0557
41 -76.2459 42 -76.0635 43 -75.7098 44 -76.1964 45 -76.3176
46 -76.1957 47 -76.7505 48 -75.4602 49 -75.9686 50 -76.0994
51 -76.1809 52 -76.4102 53 -76.2140 54 -76.1568 55 -76.2310
56 -76.0425 57 -76.3598 58 -76.0425 59 -76.3770 60 -76.1181
61 -76.0702 62 -76.5172 63 -75.4625 64 -76.5207 65 -76.1306
66 -76.9407 67 -76.5012 68 -76.4343 69 -76.1139 70 -76.6026
71 -76.0658 72 -76.3740 73 -76.0509 74 -76.5485 75 -76.2743
76 -76.8011 77 -76.2914 78 -76.4047 79 -75.4894 80 -76.1139
81 -76.0847 82 -76.5208 83 -76.4819 84 -76.2484 85 -76.1571
86 -76.9488 87 -76.0406 88 -76.5378 89 -76.0326 90 -76.4947
91 -76.1786 92 -76.2949 93 -76.1887 94 -76.4027 95 -76.6042
96 -76.6000 97 -76.3012 98 -76.4009 99 -76.0732 100 -76.4046
101 -74.7595 102 -38.9183 103 -40.6547 104 -38.9538 105 -40.6026
106 -38.9357 107 -40.7065 108 -38.9646 109 -40.6837 110 -40.5065
111 -40.3238 112 -40.5732 113 -40.2928 114 -40.1821 115 -40.6089
116 -38.8241 117 -38.6920
E-fermi : -1.2622 XC(G=0): -6.1512 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4508 2.00000
2 -21.8816 2.00000
3 -21.8709 2.00000
4 -21.7365 2.00000
5 -21.6396 2.00000
6 -21.6164 2.00000
7 -21.5654 2.00000
8 -21.4798 2.00000
9 -21.4525 2.00000
10 -21.4089 2.00000
11 -21.3838 2.00000
12 -21.3603 2.00000
13 -21.2993 2.00000
14 -21.2414 2.00000
15 -21.1319 2.00000
16 -21.1034 2.00000
17 -21.0982 2.00000
18 -21.0828 2.00000
19 -21.0380 2.00000
20 -21.0194 2.00000
21 -20.9566 2.00000
22 -20.8835 2.00000
23 -20.8742 2.00000
24 -20.7846 2.00000
25 -20.7720 2.00000
26 -20.7260 2.00000
27 -20.6432 2.00000
28 -20.5752 2.00000
29 -20.5490 2.00000
30 -20.5102 2.00000
31 -20.4386 2.00000
32 -20.4169 2.00000
33 -20.3946 2.00000
34 -20.3678 2.00000
35 -20.3359 2.00000
36 -20.3261 2.00000
37 -20.3076 2.00000
38 -20.2642 2.00000
39 -20.2157 2.00000
40 -20.1603 2.00000
41 -20.1459 2.00000
42 -20.1325 2.00000
43 -20.1284 2.00000
44 -20.0806 2.00000
45 -20.0704 2.00000
46 -20.0371 2.00000
47 -20.0051 2.00000
48 -19.9794 2.00000
49 -19.9623 2.00000
50 -19.9516 2.00000
51 -19.9296 2.00000
52 -19.9063 2.00000
53 -19.8866 2.00000
54 -19.8601 2.00000
55 -19.8529 2.00000
56 -19.8116 2.00000
57 -19.8048 2.00000
58 -19.7775 2.00000
59 -19.7635 2.00000
60 -19.7366 2.00000
61 -19.7303 2.00000
62 -19.6914 2.00000
63 -19.6895 2.00000
64 -19.6765 2.00000
65 -19.6541 2.00000
66 -19.6467 2.00000
67 -19.5704 2.00000
68 -19.5389 2.00000
69 -19.5098 2.00000
70 -19.4779 2.00000
71 -11.7213 2.00000
72 -11.2921 2.00000
73 -11.1719 2.00000
74 -10.9845 2.00000
75 -10.9402 2.00000
76 -10.9133 2.00000
77 -10.8829 2.00000
78 -10.7803 2.00000
79 -10.7674 2.00000
80 -10.7423 2.00000
81 -10.5005 2.00000
82 -10.1079 2.00000
83 -10.0022 2.00000
84 -9.9836 2.00000
85 -9.9668 2.00000
86 -9.9516 2.00000
87 -9.9381 2.00000
88 -9.8778 2.00000
89 -9.8631 2.00000
90 -9.7255 2.00000
91 -9.6515 2.00000
92 -9.5299 2.00000
93 -9.1528 2.00000
94 -9.0774 2.00000
95 -8.9655 2.00000
96 -8.9328 2.00000
97 -8.8638 2.00000
98 -8.8286 2.00000
99 -8.8122 2.00000
100 -8.7475 2.00000
101 -8.7256 2.00000
102 -8.6408 2.00000
103 -8.5938 2.00000
104 -8.5185 2.00000
105 -8.4684 2.00000
106 -8.3923 2.00000
107 -8.3057 2.00000
108 -8.2460 2.00000
109 -8.1611 2.00000
110 -8.1285 2.00000
111 -8.1150 2.00000
112 -8.0392 2.00000
113 -8.0220 2.00000
114 -7.9903 2.00000
115 -7.9812 2.00000
116 -7.9690 2.00000
117 -7.9438 2.00000
118 -7.9200 2.00000
119 -7.8894 2.00000
120 -7.8823 2.00000
121 -7.8690 2.00000
122 -7.8401 2.00000
123 -7.8129 2.00000
124 -7.7820 2.00000
125 -7.7311 2.00000
126 -7.6950 2.00000
127 -7.6801 2.00000
128 -7.6400 2.00000
129 -7.6038 2.00000
130 -7.5471 2.00000
131 -7.5355 2.00000
132 -7.4805 2.00000
133 -7.4725 2.00000
134 -7.4483 2.00000
135 -7.4194 2.00000
136 -7.3681 2.00000
137 -7.2744 2.00000
138 -7.2477 2.00000
139 -7.1640 2.00000
140 -7.1380 2.00000
141 -6.9493 2.00000
142 -6.6741 2.00000
143 -6.2439 2.00000
144 -6.0195 2.00000
145 -5.9601 2.00000
146 -5.8142 2.00000
147 -5.7467 2.00000
148 -5.7459 2.00000
149 -5.6910 2.00000
150 -5.6639 2.00000
151 -5.6284 2.00000
152 -5.6167 2.00000
153 -5.5639 2.00000
154 -5.5215 2.00000
155 -5.5071 2.00000
156 -5.4739 2.00000
157 -5.4521 2.00000
158 -5.4424 2.00000
159 -5.3948 2.00000
160 -5.3881 2.00000
161 -5.3809 2.00000
162 -5.3646 2.00000
163 -5.3507 2.00000
164 -5.3128 2.00000
165 -5.2465 2.00000
166 -5.2392 2.00000
167 -5.2072 2.00000
168 -5.1778 2.00000
169 -5.1027 2.00000
170 -5.0631 2.00000
171 -5.0489 2.00000
172 -5.0366 2.00000
173 -5.0203 2.00000
174 -4.9980 2.00000
175 -4.9819 2.00000
176 -4.9401 2.00000
177 -4.9168 2.00000
178 -4.9013 2.00000
179 -4.8673 2.00000
180 -4.8553 2.00000
181 -4.8339 2.00000
182 -4.8239 2.00000
183 -4.8029 2.00000
184 -4.7955 2.00000
185 -4.7395 2.00000
186 -4.7305 2.00000
187 -4.7027 2.00000
188 -4.6974 2.00000
189 -4.6857 2.00000
190 -4.6673 2.00000
191 -4.6347 2.00000
192 -4.6036 2.00000
193 -4.5829 2.00000
194 -4.5812 2.00000
195 -4.5326 2.00000
196 -4.5086 2.00000
197 -4.4956 2.00000
198 -4.4611 2.00000
199 -4.4448 2.00000
200 -4.4300 2.00000
201 -4.3999 2.00000
202 -4.3908 2.00000
203 -4.3528 2.00000
204 -4.3360 2.00000
205 -4.3191 2.00000
206 -4.2924 2.00000
207 -4.2803 2.00000
208 -4.2545 2.00000
209 -4.2448 2.00000
210 -4.2160 2.00000
211 -4.1887 2.00000
212 -4.1647 2.00000
213 -4.1340 2.00000
214 -4.1097 2.00000
215 -4.0811 2.00000
216 -4.0500 2.00000
217 -4.0215 2.00000
218 -3.9737 2.00000
219 -3.9681 2.00000
220 -3.9396 2.00000
221 -3.9133 2.00000
222 -3.9026 2.00000
223 -3.8635 2.00000
224 -3.8581 2.00000
225 -3.8462 2.00000
226 -3.8254 2.00000
227 -3.8050 2.00000
228 -3.7795 2.00000
229 -3.7435 2.00000
230 -3.7323 2.00000
231 -3.7093 2.00000
232 -3.6958 2.00000
233 -3.6695 2.00000
234 -3.6560 2.00000
235 -3.6073 2.00000
236 -3.6017 2.00000
237 -3.5754 2.00000
238 -3.5596 2.00000
239 -3.5392 2.00000
240 -3.4959 2.00000
241 -3.4754 2.00000
242 -3.4638 2.00000
243 -3.4312 2.00000
244 -3.4197 2.00000
245 -3.3988 2.00000
246 -3.3816 2.00000
247 -3.3594 2.00000
248 -3.3430 2.00000
249 -3.3096 2.00000
250 -3.3076 2.00000
251 -3.2779 2.00000
252 -3.2524 2.00000
253 -3.2376 2.00000
254 -3.2161 2.00000
255 -3.1959 2.00000
256 -3.1705 2.00000
257 -3.1484 2.00000
258 -3.1337 2.00000
259 -3.1006 2.00000
260 -3.0771 2.00000
261 -3.0757 2.00000
262 -3.0527 2.00000
263 -3.0306 2.00000
264 -3.0103 2.00000
265 -2.9984 2.00000
266 -2.9845 2.00000
267 -2.9668 2.00000
268 -2.9471 2.00000
269 -2.8690 2.00000
270 -2.8412 2.00000
271 -2.8069 2.00000
272 -2.7516 2.00000
273 -2.7182 2.00000
274 -2.6900 2.00000
275 -2.6557 2.00000
276 -2.5541 2.00000
277 -2.4960 2.00000
278 -2.4613 2.00000
279 -2.4181 2.00000
280 -1.4306 1.99995
281 2.5419 -0.00000
282 3.1404 -0.00000
283 3.6246 -0.00000
284 4.0017 -0.00000
285 4.3691 0.00000
286 4.4710 0.00000
287 4.5013 0.00000
288 4.5628 0.00000
289 4.6089 0.00000
290 4.8003 0.00000
291 4.8372 0.00000
292 5.0883 0.00000
293 5.1624 0.00000
294 5.1953 0.00000
295 5.2400 0.00000
296 5.2908 0.00000
297 5.3604 0.00000
298 5.3756 0.00000
299 5.4384 0.00000
300 5.4814 0.00000
301 5.5880 0.00000
302 5.6304 0.00000
303 5.7099 0.00000
304 5.7120 0.00000
305 5.8508 0.00000
306 5.9084 0.00000
307 5.9773 0.00000
308 6.0262 0.00000
309 6.0796 0.00000
310 6.1103 0.00000
311 6.1892 0.00000
312 6.2246 0.00000
313 6.2519 0.00000
314 6.2582 0.00000
315 6.3384 0.00000
316 6.3516 0.00000
317 6.3684 0.00000
318 6.4132 0.00000
319 6.4502 0.00000
320 6.5167 0.00000
321 6.5463 0.00000
322 6.5614 0.00000
323 6.5652 0.00000
324 6.5887 0.00000
325 6.6333 0.00000
326 6.6503 0.00000
327 6.6621 0.00000
328 6.7514 0.00000
329 6.7651 0.00000
330 6.8047 0.00000
331 6.8247 0.00000
332 6.8383 0.00000
333 6.8524 0.00000
334 6.8770 0.00000
335 6.8857 0.00000
336 6.9250 0.00000
337 6.9855 0.00000
338 7.0027 0.00000
339 7.0459 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4334 2.00000
2 -21.9567 2.00000
3 -21.8044 2.00000
4 -21.6985 2.00000
5 -21.6925 2.00000
6 -21.5936 2.00000
7 -21.5491 2.00000
8 -21.5090 2.00000
9 -21.4288 2.00000
10 -21.3833 2.00000
11 -21.3541 2.00000
12 -21.3138 2.00000
13 -21.2956 2.00000
14 -21.2856 2.00000
15 -21.2565 2.00000
16 -21.2349 2.00000
17 -21.1990 2.00000
18 -21.1777 2.00000
19 -20.9759 2.00000
20 -20.9649 2.00000
21 -20.8536 2.00000
22 -20.8230 2.00000
23 -20.8023 2.00000
24 -20.7783 2.00000
25 -20.7032 2.00000
26 -20.6786 2.00000
27 -20.6457 2.00000
28 -20.6038 2.00000
29 -20.5882 2.00000
30 -20.5249 2.00000
31 -20.4580 2.00000
32 -20.4280 2.00000
33 -20.4118 2.00000
34 -20.3525 2.00000
35 -20.3135 2.00000
36 -20.2934 2.00000
37 -20.2426 2.00000
38 -20.2334 2.00000
39 -20.2116 2.00000
40 -20.1979 2.00000
41 -20.1818 2.00000
42 -20.1351 2.00000
43 -20.0981 2.00000
44 -20.0817 2.00000
45 -20.0365 2.00000
46 -20.0222 2.00000
47 -20.0130 2.00000
48 -19.9875 2.00000
49 -19.9732 2.00000
50 -19.9634 2.00000
51 -19.9292 2.00000
52 -19.9175 2.00000
53 -19.8911 2.00000
54 -19.8747 2.00000
55 -19.8529 2.00000
56 -19.8210 2.00000
57 -19.8128 2.00000
58 -19.7704 2.00000
59 -19.7565 2.00000
60 -19.7458 2.00000
61 -19.7341 2.00000
62 -19.7286 2.00000
63 -19.7213 2.00000
64 -19.6911 2.00000
65 -19.6632 2.00000
66 -19.6422 2.00000
67 -19.5613 2.00000
68 -19.5377 2.00000
69 -19.5098 2.00000
70 -19.4779 2.00000
71 -11.5086 2.00000
72 -11.3864 2.00000
73 -11.2121 2.00000
74 -11.0755 2.00000
75 -10.9922 2.00000
76 -10.9125 2.00000
77 -10.7022 2.00000
78 -10.6531 2.00000
79 -10.6033 2.00000
80 -10.5810 2.00000
81 -10.5714 2.00000
82 -10.5135 2.00000
83 -10.4258 2.00000
84 -10.3509 2.00000
85 -10.0253 2.00000
86 -9.9572 2.00000
87 -9.8740 2.00000
88 -9.7766 2.00000
89 -9.6414 2.00000
90 -9.3345 2.00000
91 -9.2692 2.00000
92 -9.2181 2.00000
93 -9.1846 2.00000
94 -9.1634 2.00000
95 -9.1485 2.00000
96 -9.1132 2.00000
97 -9.0752 2.00000
98 -8.9465 2.00000
99 -8.8056 2.00000
100 -8.7788 2.00000
101 -8.7329 2.00000
102 -8.6713 2.00000
103 -8.5987 2.00000
104 -8.5405 2.00000
105 -8.4745 2.00000
106 -8.3569 2.00000
107 -8.2481 2.00000
108 -8.2459 2.00000
109 -8.1496 2.00000
110 -8.1038 2.00000
111 -8.0785 2.00000
112 -8.0293 2.00000
113 -8.0259 2.00000
114 -8.0165 2.00000
115 -7.9936 2.00000
116 -7.9566 2.00000
117 -7.9244 2.00000
118 -7.9113 2.00000
119 -7.8744 2.00000
120 -7.8589 2.00000
121 -7.8302 2.00000
122 -7.8063 2.00000
123 -7.7771 2.00000
124 -7.7439 2.00000
125 -7.7335 2.00000
126 -7.7145 2.00000
127 -7.6984 2.00000
128 -7.6619 2.00000
129 -7.6401 2.00000
130 -7.5684 2.00000
131 -7.5630 2.00000
132 -7.5054 2.00000
133 -7.4687 2.00000
134 -7.4555 2.00000
135 -7.4289 2.00000
136 -7.4099 2.00000
137 -7.3299 2.00000
138 -7.2121 2.00000
139 -7.1397 2.00000
140 -7.1361 2.00000
141 -6.9362 2.00000
142 -6.7129 2.00000
143 -6.1709 2.00000
144 -6.0379 2.00000
145 -5.9451 2.00000
146 -5.8370 2.00000
147 -5.7694 2.00000
148 -5.7212 2.00000
149 -5.6966 2.00000
150 -5.6815 2.00000
151 -5.6520 2.00000
152 -5.6229 2.00000
153 -5.5622 2.00000
154 -5.5382 2.00000
155 -5.5134 2.00000
156 -5.4704 2.00000
157 -5.4392 2.00000
158 -5.3845 2.00000
159 -5.3546 2.00000
160 -5.3470 2.00000
161 -5.3274 2.00000
162 -5.3190 2.00000
163 -5.2898 2.00000
164 -5.2489 2.00000
165 -5.2448 2.00000
166 -5.2089 2.00000
167 -5.1876 2.00000
168 -5.1729 2.00000
169 -5.1363 2.00000
170 -5.1214 2.00000
171 -5.1189 2.00000
172 -5.0691 2.00000
173 -5.0563 2.00000
174 -5.0457 2.00000
175 -5.0060 2.00000
176 -4.9960 2.00000
177 -4.9791 2.00000
178 -4.9534 2.00000
179 -4.9236 2.00000
180 -4.8762 2.00000
181 -4.8399 2.00000
182 -4.8298 2.00000
183 -4.8100 2.00000
184 -4.7654 2.00000
185 -4.7508 2.00000
186 -4.7367 2.00000
187 -4.6842 2.00000
188 -4.6769 2.00000
189 -4.6472 2.00000
190 -4.6252 2.00000
191 -4.6018 2.00000
192 -4.5804 2.00000
193 -4.5366 2.00000
194 -4.5189 2.00000
195 -4.5092 2.00000
196 -4.4926 2.00000
197 -4.4828 2.00000
198 -4.4656 2.00000
199 -4.4421 2.00000
200 -4.4290 2.00000
201 -4.3901 2.00000
202 -4.3639 2.00000
203 -4.3596 2.00000
204 -4.3372 2.00000
205 -4.3019 2.00000
206 -4.2864 2.00000
207 -4.2640 2.00000
208 -4.2318 2.00000
209 -4.2293 2.00000
210 -4.2163 2.00000
211 -4.1639 2.00000
212 -4.1539 2.00000
213 -4.1287 2.00000
214 -4.1114 2.00000
215 -4.0849 2.00000
216 -4.0728 2.00000
217 -4.0598 2.00000
218 -4.0529 2.00000
219 -3.9772 2.00000
220 -3.9538 2.00000
221 -3.9107 2.00000
222 -3.8751 2.00000
223 -3.8601 2.00000
224 -3.8559 2.00000
225 -3.8391 2.00000
226 -3.8235 2.00000
227 -3.8165 2.00000
228 -3.8116 2.00000
229 -3.7828 2.00000
230 -3.7366 2.00000
231 -3.7318 2.00000
232 -3.7158 2.00000
233 -3.6753 2.00000
234 -3.6714 2.00000
235 -3.6538 2.00000
236 -3.6237 2.00000
237 -3.5996 2.00000
238 -3.5663 2.00000
239 -3.5391 2.00000
240 -3.5229 2.00000
241 -3.4917 2.00000
242 -3.4585 2.00000
243 -3.4335 2.00000
244 -3.3875 2.00000
245 -3.3819 2.00000
246 -3.3585 2.00000
247 -3.3445 2.00000
248 -3.3293 2.00000
249 -3.3054 2.00000
250 -3.2933 2.00000
251 -3.2740 2.00000
252 -3.2566 2.00000
253 -3.2344 2.00000
254 -3.2091 2.00000
255 -3.1737 2.00000
256 -3.1674 2.00000
257 -3.1333 2.00000
258 -3.1109 2.00000
259 -3.0887 2.00000
260 -3.0781 2.00000
261 -3.0687 2.00000
262 -3.0537 2.00000
263 -3.0414 2.00000
264 -3.0097 2.00000
265 -2.9892 2.00000
266 -2.9796 2.00000
267 -2.9578 2.00000
268 -2.9238 2.00000
269 -2.8798 2.00000
270 -2.8757 2.00000
271 -2.8080 2.00000
272 -2.7881 2.00000
273 -2.7338 2.00000
274 -2.6560 2.00000
275 -2.6259 2.00000
276 -2.5780 2.00000
277 -2.5082 2.00000
278 -2.4674 2.00000
279 -2.4585 2.00000
280 -1.4304 1.99956
281 2.8319 -0.00000
282 3.5591 -0.00000
283 3.6650 -0.00000
284 3.7214 -0.00000
285 3.9734 -0.00000
286 4.1752 0.00000
287 4.3306 0.00000
288 4.7497 0.00000
289 4.7610 0.00000
290 4.7746 0.00000
291 4.8331 0.00000
292 4.8571 0.00000
293 4.9142 0.00000
294 5.0856 0.00000
295 5.1476 0.00000
296 5.3008 0.00000
297 5.3664 0.00000
298 5.4445 0.00000
299 5.5520 0.00000
300 5.6271 0.00000
301 5.6736 0.00000
302 5.7275 0.00000
303 5.7710 0.00000
304 5.7833 0.00000
305 5.8086 0.00000
306 5.8882 0.00000
307 5.9893 0.00000
308 6.0674 0.00000
309 6.0973 0.00000
310 6.1330 0.00000
311 6.1534 0.00000
312 6.1804 0.00000
313 6.2497 0.00000
314 6.2893 0.00000
315 6.3004 0.00000
316 6.3649 0.00000
317 6.4132 0.00000
318 6.4373 0.00000
319 6.5132 0.00000
320 6.5303 0.00000
321 6.5515 0.00000
322 6.5952 0.00000
323 6.6277 0.00000
324 6.6505 0.00000
325 6.6626 0.00000
326 6.7130 0.00000
327 6.7432 0.00000
328 6.7586 0.00000
329 6.7897 0.00000
330 6.8101 0.00000
331 6.8281 0.00000
332 6.8566 0.00000
333 6.8699 0.00000
334 6.9043 0.00000
335 6.9279 0.00000
336 6.9411 0.00000
337 6.9680 0.00000
338 7.0065 0.00000
339 7.0636 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4392 2.00000
2 -21.8860 2.00000
3 -21.8365 2.00000
4 -21.7509 2.00000
5 -21.7105 2.00000
6 -21.5697 2.00000
7 -21.5462 2.00000
8 -21.4916 2.00000
9 -21.4540 2.00000
10 -21.3641 2.00000
11 -21.3596 2.00000
12 -21.3367 2.00000
13 -21.2903 2.00000
14 -21.2859 2.00000
15 -21.2542 2.00000
16 -21.2245 2.00000
17 -21.1983 2.00000
18 -21.0969 2.00000
19 -20.9972 2.00000
20 -20.9773 2.00000
21 -20.8955 2.00000
22 -20.8710 2.00000
23 -20.7918 2.00000
24 -20.7588 2.00000
25 -20.7229 2.00000
26 -20.6926 2.00000
27 -20.6338 2.00000
28 -20.5855 2.00000
29 -20.5705 2.00000
30 -20.5357 2.00000
31 -20.4687 2.00000
32 -20.4425 2.00000
33 -20.4025 2.00000
34 -20.3659 2.00000
35 -20.3199 2.00000
36 -20.2854 2.00000
37 -20.2389 2.00000
38 -20.2301 2.00000
39 -20.2197 2.00000
40 -20.2066 2.00000
41 -20.1753 2.00000
42 -20.1295 2.00000
43 -20.0917 2.00000
44 -20.0462 2.00000
45 -20.0418 2.00000
46 -20.0266 2.00000
47 -20.0026 2.00000
48 -19.9732 2.00000
49 -19.9460 2.00000
50 -19.9419 2.00000
51 -19.9116 2.00000
52 -19.9001 2.00000
53 -19.8856 2.00000
54 -19.8688 2.00000
55 -19.8472 2.00000
56 -19.8448 2.00000
57 -19.8258 2.00000
58 -19.7868 2.00000
59 -19.7753 2.00000
60 -19.7685 2.00000
61 -19.7621 2.00000
62 -19.7450 2.00000
63 -19.6829 2.00000
64 -19.6594 2.00000
65 -19.6443 2.00000
66 -19.6217 2.00000
67 -19.6123 2.00000
68 -19.5832 2.00000
69 -19.4993 2.00000
70 -19.4768 2.00000
71 -11.5413 2.00000
72 -11.4388 2.00000
73 -11.2161 2.00000
74 -11.0520 2.00000
75 -10.8892 2.00000
76 -10.8711 2.00000
77 -10.7471 2.00000
78 -10.6664 2.00000
79 -10.6003 2.00000
80 -10.5261 2.00000
81 -10.5161 2.00000
82 -10.5022 2.00000
83 -10.4726 2.00000
84 -10.4536 2.00000
85 -9.9954 2.00000
86 -9.9412 2.00000
87 -9.9115 2.00000
88 -9.8567 2.00000
89 -9.4203 2.00000
90 -9.3421 2.00000
91 -9.3249 2.00000
92 -9.2645 2.00000
93 -9.2156 2.00000
94 -9.1898 2.00000
95 -9.1261 2.00000
96 -9.1058 2.00000
97 -9.0883 2.00000
98 -8.9089 2.00000
99 -8.8579 2.00000
100 -8.7128 2.00000
101 -8.6170 2.00000
102 -8.5574 2.00000
103 -8.4729 2.00000
104 -8.4595 2.00000
105 -8.4221 2.00000
106 -8.3918 2.00000
107 -8.3698 2.00000
108 -8.3590 2.00000
109 -8.3077 2.00000
110 -8.2189 2.00000
111 -8.1723 2.00000
112 -8.1325 2.00000
113 -8.0723 2.00000
114 -8.0196 2.00000
115 -7.9783 2.00000
116 -7.9526 2.00000
117 -7.9244 2.00000
118 -7.8756 2.00000
119 -7.8526 2.00000
120 -7.8361 2.00000
121 -7.8216 2.00000
122 -7.7940 2.00000
123 -7.7676 2.00000
124 -7.7483 2.00000
125 -7.7266 2.00000
126 -7.7193 2.00000
127 -7.6791 2.00000
128 -7.6459 2.00000
129 -7.6099 2.00000
130 -7.6035 2.00000
131 -7.5837 2.00000
132 -7.5147 2.00000
133 -7.4934 2.00000
134 -7.4559 2.00000
135 -7.3845 2.00000
136 -7.3684 2.00000
137 -7.3507 2.00000
138 -7.2381 2.00000
139 -7.1625 2.00000
140 -7.1388 2.00000
141 -6.9606 2.00000
142 -6.6677 2.00000
143 -6.1953 2.00000
144 -6.0383 2.00000
145 -5.9521 2.00000
146 -5.8859 2.00000
147 -5.7601 2.00000
148 -5.6791 2.00000
149 -5.6470 2.00000
150 -5.6009 2.00000
151 -5.5920 2.00000
152 -5.5687 2.00000
153 -5.5483 2.00000
154 -5.5371 2.00000
155 -5.5027 2.00000
156 -5.4737 2.00000
157 -5.4523 2.00000
158 -5.4189 2.00000
159 -5.4017 2.00000
160 -5.3830 2.00000
161 -5.3508 2.00000
162 -5.3210 2.00000
163 -5.3006 2.00000
164 -5.2497 2.00000
165 -5.2094 2.00000
166 -5.1813 2.00000
167 -5.1722 2.00000
168 -5.1502 2.00000
169 -5.1343 2.00000
170 -5.1073 2.00000
171 -5.0791 2.00000
172 -5.0635 2.00000
173 -5.0389 2.00000
174 -5.0158 2.00000
175 -4.9978 2.00000
176 -4.9634 2.00000
177 -4.9431 2.00000
178 -4.9248 2.00000
179 -4.9018 2.00000
180 -4.8599 2.00000
181 -4.8458 2.00000
182 -4.8111 2.00000
183 -4.8041 2.00000
184 -4.7767 2.00000
185 -4.7616 2.00000
186 -4.7476 2.00000
187 -4.7258 2.00000
188 -4.6892 2.00000
189 -4.6816 2.00000
190 -4.6715 2.00000
191 -4.6417 2.00000
192 -4.6321 2.00000
193 -4.5945 2.00000
194 -4.5736 2.00000
195 -4.5479 2.00000
196 -4.5174 2.00000
197 -4.4905 2.00000
198 -4.4666 2.00000
199 -4.4478 2.00000
200 -4.4120 2.00000
201 -4.3791 2.00000
202 -4.3558 2.00000
203 -4.3385 2.00000
204 -4.3204 2.00000
205 -4.2855 2.00000
206 -4.2620 2.00000
207 -4.2381 2.00000
208 -4.2096 2.00000
209 -4.1990 2.00000
210 -4.1614 2.00000
211 -4.1510 2.00000
212 -4.1292 2.00000
213 -4.1238 2.00000
214 -4.0955 2.00000
215 -4.0685 2.00000
216 -4.0586 2.00000
217 -4.0390 2.00000
218 -4.0140 2.00000
219 -4.0026 2.00000
220 -3.9855 2.00000
221 -3.9776 2.00000
222 -3.9323 2.00000
223 -3.9297 2.00000
224 -3.9228 2.00000
225 -3.8857 2.00000
226 -3.8538 2.00000
227 -3.8326 2.00000
228 -3.7946 2.00000
229 -3.7413 2.00000
230 -3.7235 2.00000
231 -3.7012 2.00000
232 -3.6891 2.00000
233 -3.6863 2.00000
234 -3.6609 2.00000
235 -3.6260 2.00000
236 -3.5949 2.00000
237 -3.5917 2.00000
238 -3.5805 2.00000
239 -3.5102 2.00000
240 -3.4764 2.00000
241 -3.4629 2.00000
242 -3.4387 2.00000
243 -3.4250 2.00000
244 -3.4091 2.00000
245 -3.4067 2.00000
246 -3.3557 2.00000
247 -3.3315 2.00000
248 -3.3184 2.00000
249 -3.3082 2.00000
250 -3.3024 2.00000
251 -3.2626 2.00000
252 -3.2538 2.00000
253 -3.2350 2.00000
254 -3.2105 2.00000
255 -3.1898 2.00000
256 -3.1724 2.00000
257 -3.1673 2.00000
258 -3.1333 2.00000
259 -3.1266 2.00000
260 -3.0982 2.00000
261 -3.0960 2.00000
262 -3.0707 2.00000
263 -3.0400 2.00000
264 -2.9963 2.00000
265 -2.9790 2.00000
266 -2.9566 2.00000
267 -2.9494 2.00000
268 -2.9160 2.00000
269 -2.8962 2.00000
270 -2.8755 2.00000
271 -2.8648 2.00000
272 -2.7730 2.00000
273 -2.7122 2.00000
274 -2.6743 2.00000
275 -2.6168 2.00000
276 -2.6058 2.00000
277 -2.4930 2.00000
278 -2.4741 2.00000
279 -2.4398 2.00000
280 -1.4309 2.00056
281 3.0239 -0.00000
282 3.2785 -0.00000
283 3.6298 -0.00000
284 3.6775 -0.00000
285 4.0772 0.00000
286 4.1033 0.00000
287 4.4156 0.00000
288 4.6282 0.00000
289 4.7586 0.00000
290 4.7805 0.00000
291 4.8065 0.00000
292 4.8356 0.00000
293 5.0641 0.00000
294 5.1415 0.00000
295 5.2520 0.00000
296 5.3070 0.00000
297 5.3752 0.00000
298 5.4779 0.00000
299 5.5149 0.00000
300 5.5867 0.00000
301 5.6524 0.00000
302 5.6632 0.00000
303 5.7364 0.00000
304 5.7894 0.00000
305 5.8828 0.00000
306 5.9031 0.00000
307 5.9335 0.00000
308 5.9975 0.00000
309 6.0284 0.00000
310 6.1089 0.00000
311 6.1792 0.00000
312 6.2421 0.00000
313 6.2869 0.00000
314 6.3056 0.00000
315 6.3760 0.00000
316 6.3904 0.00000
317 6.4187 0.00000
318 6.4633 0.00000
319 6.4669 0.00000
320 6.4877 0.00000
321 6.5283 0.00000
322 6.5345 0.00000
323 6.6087 0.00000
324 6.6356 0.00000
325 6.6529 0.00000
326 6.6784 0.00000
327 6.7219 0.00000
328 6.7506 0.00000
329 6.7774 0.00000
330 6.7902 0.00000
331 6.8050 0.00000
332 6.8328 0.00000
333 6.8540 0.00000
334 6.9352 0.00000
335 6.9374 0.00000
336 6.9712 0.00000
337 6.9910 0.00000
338 7.0334 0.00000
339 7.0572 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4230 2.00000
2 -21.9277 2.00000
3 -21.7937 2.00000
4 -21.7274 2.00000
5 -21.6679 2.00000
6 -21.6369 2.00000
7 -21.5569 2.00000
8 -21.4997 2.00000
9 -21.4719 2.00000
10 -21.4380 2.00000
11 -21.3835 2.00000
12 -21.3613 2.00000
13 -21.2976 2.00000
14 -21.2791 2.00000
15 -21.2137 2.00000
16 -21.1741 2.00000
17 -21.1420 2.00000
18 -21.0897 2.00000
19 -21.0629 2.00000
20 -20.9580 2.00000
21 -20.9422 2.00000
22 -20.9052 2.00000
23 -20.8072 2.00000
24 -20.7652 2.00000
25 -20.7116 2.00000
26 -20.6656 2.00000
27 -20.6325 2.00000
28 -20.5540 2.00000
29 -20.5110 2.00000
30 -20.4767 2.00000
31 -20.4455 2.00000
32 -20.4119 2.00000
33 -20.4018 2.00000
34 -20.3805 2.00000
35 -20.3502 2.00000
36 -20.3113 2.00000
37 -20.2447 2.00000
38 -20.2074 2.00000
39 -20.1787 2.00000
40 -20.1382 2.00000
41 -20.1101 2.00000
42 -20.1039 2.00000
43 -20.0908 2.00000
44 -20.0721 2.00000
45 -20.0565 2.00000
46 -20.0561 2.00000
47 -20.0291 2.00000
48 -19.9976 2.00000
49 -19.9771 2.00000
50 -19.9448 2.00000
51 -19.9364 2.00000
52 -19.9138 2.00000
53 -19.8921 2.00000
54 -19.8723 2.00000
55 -19.8519 2.00000
56 -19.8382 2.00000
57 -19.8286 2.00000
58 -19.7946 2.00000
59 -19.7747 2.00000
60 -19.7596 2.00000
61 -19.7498 2.00000
62 -19.7397 2.00000
63 -19.7352 2.00000
64 -19.7184 2.00000
65 -19.6314 2.00000
66 -19.6125 2.00000
67 -19.6061 2.00000
68 -19.5811 2.00000
69 -19.4989 2.00000
70 -19.4763 2.00000
71 -11.3920 2.00000
72 -11.2186 2.00000
73 -11.1572 2.00000
74 -11.0992 2.00000
75 -11.0670 2.00000
76 -10.8942 2.00000
77 -10.8419 2.00000
78 -10.8216 2.00000
79 -10.7608 2.00000
80 -10.7011 2.00000
81 -10.4991 2.00000
82 -10.4289 2.00000
83 -10.3265 2.00000
84 -10.2918 2.00000
85 -10.0222 2.00000
86 -9.9770 2.00000
87 -9.8482 2.00000
88 -9.7238 2.00000
89 -9.5393 2.00000
90 -9.4596 2.00000
91 -9.4331 2.00000
92 -9.2716 2.00000
93 -9.2368 2.00000
94 -9.1265 2.00000
95 -9.0799 2.00000
96 -8.9814 2.00000
97 -8.9224 2.00000
98 -8.8396 2.00000
99 -8.7908 2.00000
100 -8.7603 2.00000
101 -8.7108 2.00000
102 -8.6899 2.00000
103 -8.6000 2.00000
104 -8.4691 2.00000
105 -8.4423 2.00000
106 -8.4197 2.00000
107 -8.3485 2.00000
108 -8.3230 2.00000
109 -8.3148 2.00000
110 -8.2224 2.00000
111 -8.1532 2.00000
112 -8.0686 2.00000
113 -7.9861 2.00000
114 -7.9825 2.00000
115 -7.9635 2.00000
116 -7.9410 2.00000
117 -7.9208 2.00000
118 -7.9062 2.00000
119 -7.8809 2.00000
120 -7.8483 2.00000
121 -7.8191 2.00000
122 -7.8081 2.00000
123 -7.7753 2.00000
124 -7.7664 2.00000
125 -7.7263 2.00000
126 -7.6936 2.00000
127 -7.6811 2.00000
128 -7.6482 2.00000
129 -7.6400 2.00000
130 -7.6096 2.00000
131 -7.5880 2.00000
132 -7.5092 2.00000
133 -7.5020 2.00000
134 -7.4491 2.00000
135 -7.4334 2.00000
136 -7.3897 2.00000
137 -7.3769 2.00000
138 -7.1830 2.00000
139 -7.1577 2.00000
140 -7.1385 2.00000
141 -6.9547 2.00000
142 -6.7120 2.00000
143 -6.1191 2.00000
144 -6.0329 2.00000
145 -5.9313 2.00000
146 -5.8553 2.00000
147 -5.7553 2.00000
148 -5.7395 2.00000
149 -5.6707 2.00000
150 -5.6173 2.00000
151 -5.6009 2.00000
152 -5.5638 2.00000
153 -5.5463 2.00000
154 -5.5091 2.00000
155 -5.5010 2.00000
156 -5.4978 2.00000
157 -5.4398 2.00000
158 -5.4066 2.00000
159 -5.3753 2.00000
160 -5.3369 2.00000
161 -5.3085 2.00000
162 -5.3064 2.00000
163 -5.2777 2.00000
164 -5.2547 2.00000
165 -5.2380 2.00000
166 -5.2261 2.00000
167 -5.2004 2.00000
168 -5.1681 2.00000
169 -5.1563 2.00000
170 -5.1295 2.00000
171 -5.1114 2.00000
172 -5.0855 2.00000
173 -5.0477 2.00000
174 -5.0128 2.00000
175 -4.9981 2.00000
176 -4.9340 2.00000
177 -4.9215 2.00000
178 -4.9050 2.00000
179 -4.8832 2.00000
180 -4.8541 2.00000
181 -4.8396 2.00000
182 -4.8184 2.00000
183 -4.8138 2.00000
184 -4.8065 2.00000
185 -4.7664 2.00000
186 -4.7564 2.00000
187 -4.7401 2.00000
188 -4.7174 2.00000
189 -4.6754 2.00000
190 -4.6603 2.00000
191 -4.6547 2.00000
192 -4.6175 2.00000
193 -4.5727 2.00000
194 -4.5555 2.00000
195 -4.5320 2.00000
196 -4.4752 2.00000
197 -4.4513 2.00000
198 -4.4365 2.00000
199 -4.4182 2.00000
200 -4.4003 2.00000
201 -4.3678 2.00000
202 -4.3383 2.00000
203 -4.3344 2.00000
204 -4.2985 2.00000
205 -4.2676 2.00000
206 -4.2585 2.00000
207 -4.2296 2.00000
208 -4.2106 2.00000
209 -4.1915 2.00000
210 -4.1901 2.00000
211 -4.1843 2.00000
212 -4.1532 2.00000
213 -4.1446 2.00000
214 -4.1396 2.00000
215 -4.1108 2.00000
216 -4.0517 2.00000
217 -4.0319 2.00000
218 -4.0024 2.00000
219 -3.9754 2.00000
220 -3.9594 2.00000
221 -3.9490 2.00000
222 -3.9345 2.00000
223 -3.8984 2.00000
224 -3.8949 2.00000
225 -3.8697 2.00000
226 -3.8592 2.00000
227 -3.8191 2.00000
228 -3.8119 2.00000
229 -3.7801 2.00000
230 -3.7765 2.00000
231 -3.7256 2.00000
232 -3.7156 2.00000
233 -3.7047 2.00000
234 -3.6802 2.00000
235 -3.6665 2.00000
236 -3.6289 2.00000
237 -3.6022 2.00000
238 -3.5662 2.00000
239 -3.5543 2.00000
240 -3.5312 2.00000
241 -3.5027 2.00000
242 -3.4715 2.00000
243 -3.4165 2.00000
244 -3.3957 2.00000
245 -3.3852 2.00000
246 -3.3549 2.00000
247 -3.3350 2.00000
248 -3.3222 2.00000
249 -3.2971 2.00000
250 -3.2464 2.00000
251 -3.2367 2.00000
252 -3.2299 2.00000
253 -3.2100 2.00000
254 -3.1857 2.00000
255 -3.1840 2.00000
256 -3.1592 2.00000
257 -3.1393 2.00000
258 -3.1272 2.00000
259 -3.1111 2.00000
260 -3.0997 2.00000
261 -3.0666 2.00000
262 -3.0569 2.00000
263 -3.0361 2.00000
264 -2.9974 2.00000
265 -2.9900 2.00000
266 -2.9611 2.00000
267 -2.9357 2.00000
268 -2.9267 2.00000
269 -2.8949 2.00000
270 -2.8796 2.00000
271 -2.8738 2.00000
272 -2.8046 2.00000
273 -2.7278 2.00000
274 -2.7197 2.00000
275 -2.5677 2.00000
276 -2.5504 2.00000
277 -2.5298 2.00000
278 -2.4990 2.00000
279 -2.4915 2.00000
280 -1.4306 1.99993
281 3.2427 -0.00000
282 3.5335 -0.00000
283 4.0004 -0.00000
284 4.0522 -0.00000
285 4.0933 0.00000
286 4.1106 0.00000
287 4.1207 0.00000
288 4.1940 0.00000
289 4.4232 0.00000
290 4.4791 0.00000
291 4.6504 0.00000
292 4.6784 0.00000
293 4.8244 0.00000
294 4.9881 0.00000
295 5.1060 0.00000
296 5.2114 0.00000
297 5.3048 0.00000
298 5.3827 0.00000
299 5.4786 0.00000
300 5.6165 0.00000
301 5.6471 0.00000
302 5.6638 0.00000
303 5.7271 0.00000
304 5.8383 0.00000
305 5.9764 0.00000
306 5.9996 0.00000
307 6.1146 0.00000
308 6.1218 0.00000
309 6.2022 0.00000
310 6.2627 0.00000
311 6.2724 0.00000
312 6.3168 0.00000
313 6.3252 0.00000
314 6.3682 0.00000
315 6.3981 0.00000
316 6.4616 0.00000
317 6.4775 0.00000
318 6.5113 0.00000
319 6.5413 0.00000
320 6.5592 0.00000
321 6.5860 0.00000
322 6.6325 0.00000
323 6.6804 0.00000
324 6.7136 0.00000
325 6.7160 0.00000
326 6.7520 0.00000
327 6.7622 0.00000
328 6.7827 0.00000
329 6.8081 0.00000
330 6.8610 0.00000
331 6.8853 0.00000
332 6.8973 0.00000
333 6.9158 0.00000
334 6.9373 0.00000
335 6.9478 0.00000
336 6.9799 0.00000
337 6.9860 0.00000
338 6.9975 0.00000
339 7.0663 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.032
-7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57491.09756 57433.72002-69094.70760 -97.43726 435.16789 -163.63659
Hartree 67426.57279 67137.00591-56808.14927 -4.17236 460.86844 -107.03855
E(xc) -2610.92140 -2609.41221 -2610.97925 0.54868 -0.14586 -0.36504
Local ************************118000.36150 103.10179 -914.19778 240.59907
n-local -800.04292 -795.52232 -780.99930 -10.89909 -4.22097 0.09668
augment 335.33131 332.22590 329.59162 1.14253 1.53244 1.90396
Kinetic 10530.98297 10479.89337 10438.41621 15.18798 23.01231 27.17485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2128286 -24.5636864 -42.8688960 7.4722738 2.0164765 -1.2656204
in kB -12.3973958 -17.6917897 -30.8759638 5.3818427 1.4523503 -0.9115525
external PRESSURE = -20.3217164 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.741E+00 -.413E-01 -.190E-04 -.113E-03 -.260E-03
0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.774E-01 -.258E+00 -.308E+00 -.168E-04 -.563E-04 0.165E-03
0.446E+02 0.565E+02 -.458E+03 -.446E+02 -.575E+02 0.458E+03 -.254E-01 0.999E+00 0.143E+00 0.433E-05 -.302E-03 0.423E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.849E-04 -.312E-04 0.182E-03
0.185E+02 0.146E+00 -.775E+02 -.157E+02 0.125E+01 0.781E+02 -.291E+01 -.870E+00 -.115E+01 -.982E-04 -.687E-04 -.478E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.100E+00 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.693E-04 -.344E-04 0.382E-03
-.691E+01 0.463E+01 -.214E+03 0.280E+00 -.189E+01 0.215E+03 0.665E+01 -.269E+01 -.750E+00 0.772E-04 -.147E-03 -.136E-03
-.383E+00 -.208E+00 0.739E+02 0.252E+00 -.274E-01 -.737E+02 0.193E-01 -.595E-02 0.133E-01 0.575E-05 0.649E-04 -.225E-03
-.330E+00 0.558E+01 0.227E+03 0.197E+00 -.523E+01 -.227E+03 0.102E+00 -.347E+00 -.264E+00 0.201E-05 -.871E-05 0.207E-03
0.245E+02 -.673E+02 -.455E+03 -.268E+02 0.661E+02 0.453E+03 0.222E+01 0.126E+01 0.125E+01 0.428E-04 0.390E-03 0.841E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.820E-04 0.208E-03 0.459E-04
0.962E+01 0.337E+01 -.104E+03 -.915E+01 -.378E+01 0.103E+03 -.105E+00 0.232E+00 0.908E+00 -.158E-03 0.503E-04 -.227E-03
0.661E+01 -.218E+01 0.373E+03 -.655E+01 0.217E+01 -.374E+03 -.765E-01 -.198E-01 0.375E+00 -.667E-04 0.127E-03 0.351E-03
0.172E+01 0.231E+02 -.271E+03 -.142E+01 -.217E+02 0.273E+03 -.253E+00 -.157E+01 -.135E+01 -.715E-05 0.694E-04 0.332E-04
-.409E+01 -.162E+01 0.812E+02 0.416E+01 0.117E+01 -.817E+02 -.332E-01 0.411E+00 0.262E+00 0.585E-04 -.942E-04 -.195E-03
-.650E+01 0.634E+01 0.227E+03 0.650E+01 -.606E+01 -.227E+03 0.694E-01 -.316E+00 0.249E+00 -.702E-05 -.268E-04 0.178E-03
-.461E+02 0.864E+02 -.495E+03 0.433E+02 -.825E+02 0.493E+03 0.289E+01 -.389E+01 0.246E+01 -.287E-04 -.210E-03 0.319E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.329E-04 -.918E-04 0.283E-03
0.832E+00 -.171E+02 -.650E+02 -.155E+01 0.183E+02 0.645E+02 0.470E+00 -.367E+00 0.297E+00 0.765E-04 -.122E-03 -.456E-03
-.125E+01 0.711E+00 0.380E+03 0.129E+01 -.680E+00 -.380E+03 -.294E-01 0.362E-01 -.334E+00 -.270E-04 -.419E-04 0.406E-03
-.117E+02 -.243E+02 -.230E+03 0.144E+02 0.238E+02 0.228E+03 -.268E+01 0.465E+00 0.157E+01 -.174E-04 -.755E-04 -.153E-03
-.258E+01 -.855E+01 0.742E+02 0.240E+01 0.755E+01 -.739E+02 0.120E+00 0.920E+00 -.196E+00 0.692E-04 0.121E-03 -.263E-03
-.112E-01 0.450E+01 0.232E+03 0.387E+00 -.428E+01 -.232E+03 -.304E+00 -.205E+00 0.239E+00 -.460E-04 0.276E-04 0.192E-03
-.398E+02 -.689E+02 -.480E+03 0.352E+02 0.706E+02 0.483E+03 0.462E+01 -.174E+01 -.348E+01 0.400E-04 0.215E-03 0.723E-03
-.677E+01 -.682E+01 0.511E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.192E-04 0.164E-03 0.185E-03
-.337E+01 0.464E+01 -.103E+03 0.237E+01 -.614E+01 0.102E+03 0.140E+01 0.849E+00 0.239E+01 0.846E-04 0.447E-04 -.317E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.365E+00 -.609E-01 -.411E-04 0.127E-03 0.423E-03
-.241E+02 0.127E+02 -.281E+03 0.217E+02 -.139E+02 0.280E+03 0.245E+01 0.115E+01 0.793E+00 0.166E-04 0.636E-04 -.991E-04
-.240E+02 0.224E+02 -.558E+03 0.272E+02 -.218E+02 0.556E+03 -.315E+01 -.702E+00 0.226E+01 -.470E-05 0.129E-03 0.756E-03
-.666E+01 0.644E+02 -.575E+03 0.437E+01 -.633E+02 0.572E+03 0.227E+01 -.102E+01 0.290E+01 -.234E-05 -.206E-03 0.648E-03
0.126E+02 -.139E+02 -.565E+03 -.110E+02 0.158E+02 0.564E+03 -.114E+01 -.204E+01 0.933E+00 -.204E-03 0.322E-03 0.104E-02
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.100E-03 -.292E-03 -.219E-03
0.522E+02 -.245E+02 -.116E+03 -.625E+02 0.367E+02 0.129E+03 0.102E+02 -.122E+02 -.128E+02 -.226E-03 -.226E-03 -.485E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.249E+00 0.247E-05 -.959E-04 0.501E-03
0.941E+02 0.977E+02 -.345E+03 -.105E+03 -.108E+03 0.327E+03 0.105E+02 0.975E+01 0.188E+02 -.826E-04 -.560E-03 0.252E-03
-.377E+02 0.793E+02 0.862E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.761E-04 -.140E-03 -.321E-03
-.615E+02 -.289E+02 0.697E+02 0.799E+02 0.385E+02 -.787E+02 -.184E+02 -.979E+01 0.895E+01 -.130E-03 -.213E-03 -.627E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.657E-01 -.293E-05 -.111E-03 0.552E-03
0.295E+02 -.267E+02 -.618E+03 -.216E+02 0.136E+02 0.633E+03 -.779E+01 0.130E+02 -.151E+02 -.604E-05 0.324E-03 0.747E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.437E+01 -.592E-04 -.636E-05 0.609E-03
0.634E+02 -.110E+02 -.914E+02 -.773E+02 0.834E+01 0.759E+02 0.134E+02 0.200E+01 0.166E+02 0.211E-03 -.779E-04 -.827E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.106E-03 -.889E-04 0.524E-03
0.476E+02 -.930E+02 -.325E+03 -.524E+02 0.111E+03 0.341E+03 0.474E+01 -.181E+02 -.159E+02 -.162E-03 -.983E-04 -.462E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.185E-04 -.966E-04 -.177E-03
0.795E+02 0.869E+02 -.866E+03 -.823E+02 -.711E+02 0.898E+03 0.288E+01 -.158E+02 -.313E+02 0.283E-03 -.614E-03 0.842E-03
-.255E+02 -.454E+02 0.302E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.770E-04 -.213E-03 0.300E-04
-.550E+02 0.108E+03 -.953E+03 0.590E+02 -.116E+03 0.976E+03 -.397E+01 0.733E+01 -.225E+02 0.755E-04 0.208E-04 0.762E-03
0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.240E-03 -.317E-03 0.166E-03
0.731E+02 -.459E+02 -.695E+02 -.884E+02 0.551E+02 0.789E+02 0.150E+02 -.897E+01 -.985E+01 -.120E-03 0.232E-03 -.598E-03
0.103E+03 -.250E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.439E+00 0.595E-04 0.123E-03 0.549E-03
-.632E+02 -.155E+02 -.446E+03 0.795E+02 0.380E+01 0.434E+03 -.162E+02 0.117E+02 0.118E+02 -.112E-04 0.576E-03 0.456E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.159E-03 0.388E-03 -.545E-03
-.520E+02 -.408E+02 0.576E+02 0.665E+02 0.513E+02 -.686E+02 -.146E+02 -.104E+02 0.110E+02 -.175E-03 0.202E-03 -.298E-03
-.892E+02 0.392E+01 0.446E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.170E+01 -.189E+00 -.195E-04 0.529E-04 0.585E-03
-.672E+02 0.786E+02 -.698E+03 0.880E+02 -.860E+02 0.715E+03 -.207E+02 0.748E+01 -.166E+02 -.110E-03 -.198E-03 0.668E-03
0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.248E+01 -.767E-04 0.291E-03 0.543E-03
0.480E+02 0.331E+02 -.146E+03 -.598E+02 -.370E+02 0.128E+03 0.119E+02 0.390E+01 0.173E+02 0.124E-03 0.121E-03 -.325E-03
0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.135E-03 0.156E-03 0.421E-03
0.577E+02 0.147E+02 -.405E+03 -.694E+02 -.130E+02 0.422E+03 0.118E+02 -.178E+01 -.166E+02 -.110E-03 0.127E-03 -.144E-03
-.356E+02 0.763E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.506E-04 0.105E-03 -.224E-03
-.412E+02 -.395E+02 0.344E+03 0.520E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.682E-04 0.395E-04 0.186E-03
-.863E+02 -.525E+02 -.957E+03 0.944E+02 0.591E+02 0.982E+03 -.806E+01 -.665E+01 -.251E+02 0.134E-03 0.409E-03 0.145E-02
0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.349E-04 -.256E-03 -.552E-04
0.529E+02 -.166E+02 -.117E+03 -.660E+02 0.303E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.230E-03 -.246E-03 -.580E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.965E-04 -.834E-04 0.670E-03
-.215E+02 0.108E+03 -.354E+03 0.112E+02 -.122E+03 0.335E+03 0.104E+02 0.141E+02 0.186E+02 0.214E-03 -.421E-03 -.990E-04
-.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.250E-03 -.220E-03 -.991E-04
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.744E-04 -.172E-03 -.604E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.229E-04 -.998E-04 0.360E-03
-.802E+02 -.104E+03 -.500E+03 0.911E+02 0.127E+03 0.493E+03 -.108E+02 -.234E+02 0.619E+01 -.165E-03 -.792E-04 0.472E-03
0.164E+00 0.701E+02 0.696E+03 0.265E+00 -.869E+02 -.699E+03 -.377E+00 0.168E+02 0.367E+01 0.778E-04 -.673E-04 0.566E-03
0.785E+01 0.630E+02 -.129E+03 -.122E+02 -.792E+02 0.115E+03 0.546E+01 0.159E+02 0.124E+02 -.233E-03 -.270E-03 -.349E-03
0.541E+01 -.822E+02 0.642E+03 -.823E+01 0.102E+03 -.637E+03 0.278E+01 -.197E+02 -.489E+01 0.348E-04 -.148E-03 0.669E-03
-.956E+01 -.144E+03 -.320E+03 0.214E+01 0.165E+03 0.334E+03 0.742E+01 -.210E+02 -.136E+02 0.216E-03 0.360E-04 -.431E-03
-.313E+02 0.591E+02 0.146E+03 0.365E+02 -.743E+02 -.134E+03 -.528E+01 0.152E+02 -.118E+02 -.273E-04 -.484E-04 -.648E-04
0.129E+02 0.207E+03 -.910E+03 -.191E+02 -.231E+03 0.926E+03 0.614E+01 0.240E+02 -.157E+02 -.201E-03 -.581E-03 0.895E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.730E-04 -.173E-03 0.619E-04
0.732E+02 0.109E+03 -.100E+04 -.864E+02 -.110E+03 0.103E+04 0.133E+02 0.124E+01 -.298E+02 0.402E-04 -.609E-03 0.132E-02
0.701E+02 -.465E+02 0.904E+03 -.923E+02 0.406E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.701E-04 -.350E-03 0.285E-03
0.469E+02 -.595E+02 -.112E+03 -.580E+02 0.717E+02 0.127E+03 0.109E+02 -.121E+02 -.154E+02 0.266E-03 0.229E-03 -.761E-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 0.589E-04 0.732E-04 0.746E-03
-.342E+02 0.600E+01 -.495E+03 0.385E+02 -.215E+02 0.484E+03 -.421E+01 0.155E+02 0.106E+02 -.112E-03 0.469E-03 0.597E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.138E-03 0.388E-03 -.195E-03
-.599E+02 -.360E+02 0.802E+02 0.750E+02 0.480E+02 -.932E+02 -.151E+02 -.119E+02 0.130E+02 0.610E-05 0.163E-03 -.238E-03
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.686E-05 0.138E-03 0.431E-03
-.106E+03 0.571E+02 -.652E+03 0.124E+03 -.651E+02 0.660E+03 -.182E+02 0.800E+01 -.779E+01 -.705E-05 -.308E-03 0.271E-03
0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.120E+00 0.150E+02 0.389E+01 0.932E-04 0.368E-03 0.446E-03
0.434E+02 0.627E+02 -.179E+03 -.570E+02 -.769E+02 0.163E+03 0.129E+02 0.147E+02 0.172E+02 -.329E-04 0.257E-03 -.497E-03
0.109E+01 -.922E+02 0.654E+03 -.326E+01 0.113E+03 -.650E+03 0.212E+01 -.205E+02 -.389E+01 0.516E-04 0.169E-03 0.526E-03
0.255E+02 0.177E+02 -.389E+03 -.358E+02 -.114E+02 0.402E+03 0.103E+02 -.630E+01 -.124E+02 0.101E-03 0.429E-05 -.235E-03
-.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.727E-04 0.124E-03 -.947E-04
0.356E+02 -.904E+02 -.621E+03 -.456E+02 0.892E+02 0.597E+03 0.994E+01 0.104E+01 0.239E+02 0.477E-04 0.627E-03 0.138E-02
-.231E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.572E-04 0.897E-04 0.197E-03
0.965E+02 -.138E+03 -.872E+03 -.110E+03 0.152E+03 0.890E+03 0.130E+02 -.135E+02 -.187E+02 -.197E-03 0.615E-03 0.162E-02
-.145E+02 0.913E+02 -.957E+03 0.207E+02 -.962E+02 0.976E+03 -.617E+01 0.491E+01 -.188E+02 -.194E-03 0.132E-03 0.146E-02
0.143E+01 0.135E+02 -.478E+03 -.238E+02 0.657E+01 0.471E+03 0.224E+02 -.201E+02 0.778E+01 0.951E-04 -.346E-03 0.425E-03
-.776E+02 -.157E+03 -.949E+03 0.104E+03 0.149E+03 0.977E+03 -.262E+02 0.738E+01 -.279E+02 -.238E-03 -.174E-03 0.762E-03
-.890E+02 0.955E+01 -.929E+03 0.110E+03 0.219E+02 0.939E+03 -.208E+02 -.314E+02 -.102E+02 -.426E-04 0.122E-03 0.172E-02
0.982E+02 -.153E+03 -.713E+03 -.112E+03 0.177E+03 0.686E+03 0.135E+02 -.234E+02 0.265E+02 0.233E-03 0.504E-03 0.154E-02
-.238E+02 -.315E+02 -.914E+03 -.416E+01 0.421E+02 0.935E+03 0.279E+02 -.105E+02 -.216E+02 -.307E-03 0.375E-03 0.114E-02
0.104E+03 -.102E+03 -.677E+03 -.131E+03 0.121E+03 0.713E+03 0.261E+02 -.185E+02 -.364E+02 -.583E-03 0.387E-03 0.803E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.351E-05 -.371E-04 -.379E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.355E-05 -.339E-04 -.105E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.196E-04 -.712E-05 -.181E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.215E-04 0.663E-04 -.210E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.154E-04 -.961E-05 -.117E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.633E-05 -.606E-04 -.196E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.187E-04 -.504E-05 0.185E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.112E-04 0.730E-04 -.111E-03
-.350E+02 0.376E+02 -.270E+02 0.408E+02 -.405E+02 0.226E+02 -.585E+01 0.285E+01 0.435E+01 -.104E-04 -.505E-04 0.161E-04
0.458E+02 0.543E+02 -.967E+02 -.516E+02 -.589E+02 0.934E+02 0.581E+01 0.461E+01 0.333E+01 -.801E-05 -.110E-03 0.750E-04
0.470E+02 -.764E+02 -.146E+03 -.520E+02 0.831E+02 0.145E+03 0.496E+01 -.666E+01 0.470E+00 -.860E-04 -.207E-04 0.140E-03
-.259E+02 0.752E+02 -.164E+03 0.285E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.566E+00 0.463E-04 -.503E-04 0.274E-03
0.322E+02 -.249E+01 -.203E+03 -.361E+02 -.605E-01 0.210E+03 0.398E+01 0.255E+01 -.679E+01 0.484E-05 0.592E-04 0.363E-03
-.877E+02 0.833E+01 -.163E+03 0.953E+02 -.907E+01 0.165E+03 -.784E+01 0.792E+00 -.220E+01 -.569E-04 0.771E-04 0.123E-03
-.564E+02 0.252E+02 -.121E+03 0.646E+02 -.298E+02 0.121E+03 -.750E+01 0.423E+01 -.376E+00 -.161E-03 0.848E-04 0.117E-03
0.339E+02 -.236E+02 -.548E+02 -.356E+02 0.239E+02 0.474E+02 0.165E+01 -.155E+00 0.780E+01 -.551E-04 0.624E-04 0.278E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.204E+02 0.101E+03 -.149E-12 -.451E-12 0.144E-11 0.142E+03 0.205E+02 -.101E+03 -.540E-03 0.971E-03 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.010942 0.079876 0.068805
3.65212 1.18156 7.18930 -0.085344 -0.053430 -0.085556
2.94607 0.85321 14.25629 -0.025301 -0.010403 -0.040265
0.98910 3.84707 3.50002 -0.007001 -0.017717 -0.038014
0.92085 3.69558 10.83033 -0.054881 0.527885 -0.579787
3.43530 3.58730 5.34971 -0.010912 0.012131 -0.089094
3.37221 3.35408 12.55767 0.021808 0.048886 0.082162
1.26609 6.12413 8.94221 -0.112940 -0.241364 0.227541
3.70954 6.05660 7.17783 -0.030763 0.002454 0.031202
3.23398 5.73337 14.49204 -0.079442 0.037641 -0.107395
1.11662 8.70475 3.42756 0.000933 -0.009315 -0.045961
0.87078 8.50959 10.85368 0.365774 -0.184539 -0.046214
3.51474 8.46827 5.34655 -0.019976 -0.031021 -0.098377
3.38387 8.16829 12.63371 0.046523 -0.137291 0.064528
6.09869 1.66134 9.05363 0.035742 -0.041252 -0.233160
8.48284 0.93746 7.21389 0.068849 -0.036174 -0.119188
7.93707 1.17974 14.44922 0.046157 0.006530 -0.035147
5.82459 3.56938 3.47336 0.043993 -0.007565 -0.019278
5.85726 4.11193 10.79327 -0.248994 0.858505 -0.183143
8.26296 3.36034 5.36980 0.008754 0.067332 -0.093395
8.18610 3.43462 12.55394 -0.000984 0.012391 -0.013110
6.17059 6.58832 9.01652 -0.060117 -0.082790 0.101662
8.54518 5.86533 7.14066 0.070806 0.014255 0.009304
7.96591 6.38214 15.22232 0.034170 -0.023495 -0.041797
5.89578 8.44666 3.45139 0.049565 -0.009095 -0.002566
5.76001 8.98597 10.84576 0.389716 -0.648728 0.559306
8.36136 8.25931 5.29831 0.010669 0.004325 -0.112532
8.21430 8.33204 12.75408 0.003996 0.026248 -0.024503
9.40517 3.75882 15.25805 0.016282 -0.026291 0.007953
5.29408 2.10760 15.17387 -0.018850 -0.000015 -0.042185
5.50765 5.01765 16.25490 0.502166 -0.128811 0.225945
0.70693 0.14143 2.41478 -0.016928 -0.015424 0.023542
0.80354 0.27316 10.26625 -0.111194 -0.007115 -0.039054
2.94701 2.33916 6.28181 0.005316 0.006646 0.038373
2.90234 1.80970 12.92622 -0.020930 -0.044804 0.006659
1.51405 2.61122 2.51433 0.000444 0.037866 0.012769
1.53129 2.68814 9.71572 -0.027259 -0.170307 -0.064997
4.08418 4.76374 6.26957 0.020794 -0.067329 -0.003768
3.51350 4.23938 13.93329 0.035738 -0.041452 -0.022722
4.54227 3.00340 4.30632 0.031476 -0.020616 0.013852
4.37915 3.64663 11.25426 -0.494720 -0.673235 1.153188
2.17960 4.23687 4.54798 -0.036982 0.019845 0.022776
1.95033 3.96737 12.01958 -0.002925 0.003691 -0.014678
2.61443 0.67776 8.34077 0.026902 -0.005533 -0.012107
1.48092 0.66307 14.94305 -0.008725 -0.005467 -0.026213
0.14594 1.40314 7.86828 -0.035485 0.026771 -0.020892
8.74388 2.23157 15.43031 -0.009639 0.011354 0.000181
0.50429 5.06347 2.56386 -0.008700 -0.017898 0.024957
0.70026 5.12930 10.09721 -0.297208 0.180937 -0.495895
3.01379 7.22496 6.27768 -0.013062 0.049545 -0.005369
3.71638 6.70430 13.25797 0.073938 0.076926 0.058261
1.62502 7.42434 2.49227 0.003136 0.007175 0.025437
1.41301 7.57706 9.64875 -0.034911 0.139081 0.044774
4.11910 9.66193 6.27926 0.020829 -0.022901 0.027795
3.68288 9.20971 13.84571 -0.000557 0.032332 0.011725
4.65353 7.88023 4.34164 0.014268 0.004295 0.034273
4.29534 8.47306 11.32413 0.118289 -0.068615 0.018742
2.28489 9.10392 4.49575 -0.011139 0.025507 0.036947
1.83515 8.39526 12.16872 0.007604 -0.041912 -0.016132
2.70938 5.61923 8.39061 0.067717 0.020165 -0.068607
0.28934 6.25201 7.65414 -0.014501 0.066581 -0.078638
8.93077 5.20127 15.92901 0.023207 -0.003982 0.000483
5.44646 9.61874 2.44216 0.012183 -0.011290 0.015855
5.61774 0.77526 10.33697 0.066365 -0.056553 0.257265
7.97477 1.89250 6.00260 -0.025963 0.023091 0.043185
7.65890 1.95599 13.02934 0.008282 -0.009776 0.019816
6.34807 2.30089 2.53032 -0.009665 0.026635 0.008603
6.42912 3.15709 9.60395 0.084427 -0.052662 0.203353
8.57548 4.32833 6.63677 -0.010542 -0.086285 -0.030068
9.02264 4.15867 13.72245 0.031494 0.012981 0.009826
9.51132 3.20221 4.34874 0.051575 -0.032535 0.005872
9.23204 3.17467 11.40587 1.086867 -0.333270 -1.726780
6.98899 3.94268 4.55149 -0.043725 0.012879 0.017005
6.89260 4.23819 12.04809 0.008105 -0.002230 -0.008488
7.40348 0.94330 8.42361 -0.099025 0.025675 0.087195
6.50541 0.96423 15.23561 0.002470 -0.032932 -0.004508
4.96210 1.80524 7.91040 0.078020 0.018411 0.096936
3.83210 1.48195 15.49491 0.026499 0.018880 0.005597
5.40975 4.75821 2.47045 -0.008118 -0.002813 -0.006088
5.73783 5.63544 10.25661 -0.195031 0.059103 -0.329781
8.05979 6.77225 5.88408 -0.032331 0.039769 0.010034
8.21618 6.99005 13.70018 0.061112 -0.020591 0.006611
6.38818 7.16377 2.51243 0.008804 0.018452 0.015803
6.32809 8.08806 9.62085 -0.015595 0.128780 -0.044357
8.67768 9.19784 6.59030 0.012363 -0.021138 0.023769
8.64657 9.52711 13.90710 -0.001289 0.045648 0.015955
9.60864 8.12604 4.27782 0.059744 -0.026803 0.025278
9.13650 8.06737 11.37972 -0.684346 0.448590 1.621934
7.09137 8.85605 4.48321 -0.050199 0.036804 0.004944
6.76651 8.82096 12.15927 0.007718 -0.002617 -0.007424
7.57319 6.05444 8.42243 -0.024946 -0.005064 0.000554
6.51020 5.66178 15.13439 -0.101903 -0.083712 -0.019394
5.07830 6.63346 7.82361 0.012274 0.022620 -0.041123
4.07942 5.72121 15.92615 -0.417552 0.168930 -0.149216
5.55749 3.37879 16.13837 0.053660 0.013260 -0.036191
5.25180 2.54533 13.57882 -0.015929 -0.039894 -0.040249
8.05851 7.56140 16.35154 0.013154 0.004113 0.025574
1.18138 3.57705 15.79899 -0.011050 -0.000262 -0.009487
1.71585 6.25461 14.79183 0.058391 0.016925 0.150164
5.95114 5.35569 17.80866 -0.103164 0.105539 -0.280341
3.52798 6.77135 18.72974 -0.649952 0.324531 -0.473082
1.01464 1.08523 2.51103 0.002822 -0.016158 -0.013803
1.95568 2.89529 1.69761 0.007150 -0.015323 -0.005695
0.94436 5.95778 2.56480 0.010510 0.012234 -0.012292
2.05618 7.67303 1.65822 -0.000150 -0.016249 0.000653
5.78160 0.81113 2.52924 0.002098 -0.015104 -0.028031
6.72430 2.56641 1.67514 0.000022 -0.011926 0.003239
5.78424 5.68039 2.53562 0.012826 0.019804 -0.011314
6.77779 7.41649 1.65929 0.003730 -0.018604 0.004088
5.99735 2.17776 13.05355 0.020443 -0.013246 -0.035509
0.79642 0.10897 14.51879 -0.007029 0.006029 0.006206
7.46914 8.32860 16.26569 -0.001567 0.007151 0.006145
1.46929 2.64313 15.85271 0.003740 -0.001979 0.004114
1.26797 5.93860 15.59722 0.079055 -0.003853 0.035237
6.89322 5.24951 18.04158 -0.254339 0.051315 -0.050075
4.36519 6.29571 18.74917 0.657676 -0.313659 0.189199
3.34451 6.77962 17.76379 -0.056302 0.067085 0.429885
-----------------------------------------------------------------------------------
total drift: 0.100515 0.029259 0.001529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1868874603 eV
energy without entropy= -847.1984833002 energy(sigma->0) = -847.19075274
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.964 0.487 2.074
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.512 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 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 0.946 0.471 2.036
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 0.601 0.900 0.440 1.942
29 0.623 0.958 0.477 2.058
30 0.627 0.975 0.493 2.095
31 0.624 0.968 0.489 2.081
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.951 0.006 4.197
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 2.997 0.007 4.245
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 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.973 0.006 4.217
95 1.233 2.990 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.243 2.960 0.011 4.214
100 1.239 2.958 0.010 4.207
101 1.251 2.934 0.016 4.201
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.159 0.006 0.000 0.166
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.31 16.12 363.56
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1079.060
User time (sec): 886.989
System time (sec): 192.070
Elapsed time (sec): 1081.462
Maximum memory used (kb): 943948.
Average memory used (kb): N/A
Minor page faults: 306533
Major page faults: 0
Voluntary context switches: 23724