./iterations/neb0_image01_iter41_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 09:19:06
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 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 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 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 55 1.63 57 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 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 1.67 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 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.693- 94 1.63 92 1.63 100 1.64 95 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 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 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 0.844 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.65
96 0.539 0.261 0.579- 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 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.610 0.551 0.759- 115 0.97 31 1.64
101 0.364 0.693 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 0.616 0.223 0.557- 96 0.98
111 0.081 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 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.450 0.645 0.801- 101 0.96
117 0.344 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
0.302132110 0.087457630 0.608408260
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346180420 0.344247860 0.536165050
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332041000 0.588278820 0.618548590
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347660090 0.837651890 0.539422540
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814665110 0.121235580 0.616727440
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840178480 0.352664520 0.535868470
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817918170 0.654799270 0.649589580
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843148800 0.855385690 0.544353960
0.965384110 0.385624150 0.651271260
0.543283220 0.215885890 0.647450350
0.565561790 0.514592740 0.693434780
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297749190 0.185577160 0.551676620
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361067400 0.434896420 0.594762430
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200221030 0.407135510 0.513048440
0.268303470 0.069554680 0.356021960
0.151763670 0.068239160 0.637682740
0.014977020 0.143995640 0.335854020
0.897068240 0.229282540 0.658647930
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382997090 0.688397820 0.566395760
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377887560 0.945177210 0.590974460
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188709120 0.860738680 0.519366440
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916937680 0.533823370 0.679911960
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786116230 0.200899280 0.556156590
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926145940 0.427013160 0.585742400
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707430150 0.435005110 0.514231350
0.759774050 0.096805540 0.359557990
0.667704810 0.098597690 0.650212580
0.509230030 0.185260820 0.337651730
0.393290070 0.152017470 0.661333230
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844079030 0.717413540 0.584729180
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887497160 0.978044140 0.593606220
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694519860 0.905253780 0.518996920
0.777189760 0.621330640 0.359507640
0.668611880 0.580195020 0.645682480
0.521155360 0.680751250 0.333947090
0.418352890 0.587009250 0.679776040
0.571272580 0.346158830 0.688695660
0.538907220 0.260688990 0.579361840
0.826977030 0.775754720 0.697983300
0.121348800 0.366917470 0.674287990
0.177213940 0.642831220 0.632098790
0.609674380 0.551458060 0.759372740
0.363984940 0.693494230 0.798932800
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
0.615759470 0.223444080 0.557005960
0.081415730 0.011278550 0.619716160
0.766736360 0.854773490 0.694380020
0.150846280 0.271117380 0.676629240
0.130894720 0.609237100 0.666183740
0.705726030 0.539081530 0.769565370
0.450163560 0.645428940 0.800971580
0.343621600 0.695596350 0.758153600
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
0.30213211 0.08745763 0.60840826
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34618042 0.34424786 0.53616505
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33204100 0.58827882 0.61854859
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34766009 0.83765189 0.53942254
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81466511 0.12123558 0.61672744
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84017848 0.35266452 0.53586847
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81791817 0.65479927 0.64958958
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84314880 0.85538569 0.54435396
0.96538411 0.38562415 0.65127126
0.54328322 0.21588589 0.64745035
0.56556179 0.51459274 0.69343478
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29774919 0.18557716 0.55167662
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36106740 0.43489642 0.59476243
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20022103 0.40713551 0.51304844
0.26830347 0.06955468 0.35602196
0.15176367 0.06823916 0.63768274
0.01497702 0.14399564 0.33585402
0.89706824 0.22928254 0.65864793
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38299709 0.68839782 0.56639576
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37788756 0.94517721 0.59097446
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18870912 0.86073868 0.51936644
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91693768 0.53382337 0.67991196
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78611623 0.20089928 0.55615659
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92614594 0.42701316 0.58574240
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70743015 0.43500511 0.51423135
0.75977405 0.09680554 0.35955799
0.66770481 0.09859769 0.65021258
0.50923003 0.18526082 0.33765173
0.39329007 0.15201747 0.66133323
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84407903 0.71741354 0.58472918
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88749716 0.97804414 0.59360622
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69451986 0.90525378 0.51899692
0.77718976 0.62133064 0.35950764
0.66861188 0.58019502 0.64568248
0.52115536 0.68075125 0.33394709
0.41835289 0.58700925 0.67977604
0.57127258 0.34615883 0.68869566
0.53890722 0.26068899 0.57936184
0.82697703 0.77575472 0.69798330
0.12134880 0.36691747 0.67428799
0.17721394 0.64283122 0.63209879
0.60967438 0.55145806 0.75937274
0.36398494 0.69349423 0.79893280
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
0.61575947 0.22344408 0.55700596
0.08141573 0.01127855 0.61971616
0.76673636 0.85477349 0.69438002
0.15084628 0.27111738 0.67662924
0.13089472 0.60923710 0.66618374
0.70572603 0.53908153 0.76956537
0.45016356 0.64542894 0.80097158
0.34362160 0.69559635 0.75815360
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94407196 0.85221513 14.25359402
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37329279 3.35446131 12.56110322
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23551376 5.73237707 14.49115843
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38771117 8.16234806 12.63741865
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93835752 1.18135829 14.44849311
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18696797 3.43647594 12.55415504
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97005638 6.38057362 15.21837681
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21591171 8.33515189 12.75295038
9.40701169 3.75764512 15.25777467
5.29392555 2.10366120 15.16825962
5.51101506 5.01435633 16.24556813
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90136339 1.80832323 12.92450332
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51835629 4.23776988 13.93390389
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95101779 3.96725869 12.01953468
2.61443487 0.67776306 8.34076855
1.47883376 0.66494421 14.93942717
0.14594088 1.40313959 7.86828051
8.74131999 2.23420244 15.43059294
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73204620 6.70796865 13.26933862
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68225731 9.21010919 13.84516054
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83884205 8.38731313 12.16755076
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93493417 5.20174574 15.92875983
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66016810 1.95762687 13.02945862
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02466241 4.16095288 13.72258551
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89342576 4.23882899 12.04724751
7.40348147 0.94330416 8.42360953
6.50632933 0.96076744 15.23297226
4.96210037 1.80524071 7.91039668
3.83234429 1.48130687 15.49350329
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22497617 6.99070711 13.69884812
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64805633 9.53037507 13.90681657
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76762376 8.82108251 12.15889376
7.57318572 6.05444458 8.42242995
6.51516811 5.65360594 15.12684252
5.07830460 6.63345802 7.82360556
4.07656443 5.72000597 15.92557554
5.56666283 3.37308241 16.13454154
5.25128440 2.54023694 13.57310379
8.05832881 7.55920223 16.35212940
1.18246154 3.57536124 15.79700326
1.72682934 6.26395311 14.80860818
5.94086225 5.37358380 17.79034155
3.54678573 6.75762970 18.71714198
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00015732 2.17731062 13.04935739
0.79334093 0.10990180 14.51851189
7.47132445 8.32918641 16.26771291
1.46989442 2.64185451 15.85185331
1.27548004 5.93660126 15.60713948
6.87682027 5.25298293 18.02913123
4.38653778 6.28926613 18.76490587
3.34835883 6.77811343 17.76177993
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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 1349
Maximum index for augmentation-charges 1351 (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) : 0.4231717E+04 (-0.2386397E+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 = 45871.57837646
-Hartree energ DENC = -75976.41969734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82367646
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00829276
eigenvalues EBANDS = -1936.31704539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.71693383 eV
energy without entropy = 4231.72522659 energy(sigma->0) = 4231.71969809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662453E+04 (-0.4559420E+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 = 45871.57837646
-Hartree energ DENC = -75976.41969734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82367646
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01901416
eigenvalues EBANDS = -6598.79785019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73656405 eV
energy without entropy = -430.75557821 energy(sigma->0) = -430.74290211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127863E+03 (-0.5105775E+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 = 45871.57837646
-Hartree energ DENC = -75976.41969734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82367646
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01363331
eigenvalues EBANDS = -7111.57880336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52289807 eV
energy without entropy = -943.53653138 energy(sigma->0) = -943.52744251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220915E+02 (-0.1216363E+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 = 45871.57837646
-Hartree energ DENC = -75976.41969734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82367646
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01343160
eigenvalues EBANDS = -7123.78774693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73204335 eV
energy without entropy = -955.74547495 energy(sigma->0) = -955.73652055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015190E+00 (-0.4009789E+00)
number of electron 559.9999885 magnetization
augmentation part 51.8914138 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -75976.41969734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82367646
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01337100
eigenvalues EBANDS = -7124.18920529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.13356231 eV
energy without entropy = -956.14693331 energy(sigma->0) = -956.13801931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081053E+03 (-0.4711433E+02)
number of electron 559.9999909 magnetization
augmentation part 42.2463791 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77281.68175992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81711404
PAW double counting = 45914.54363623 -45517.91710532
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.09731575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.02828746 eV
energy without entropy = -848.03988328 energy(sigma->0) = -848.03215273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4668924E+00 (-0.1439485E+01)
number of electron 559.9999911 magnetization
augmentation part 41.5672664 magnetization
Broyden mixing:
rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.14905E+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 = 45871.57837646
-Hartree energ DENC = -77489.65569199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97626350
PAW double counting = 65573.17326274 -65176.21680026
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.14557230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56139502 eV
energy without entropy = -847.57299086 energy(sigma->0) = -847.56526030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3356350E+00 (-0.9579759E-01)
number of electron 559.9999910 magnetization
augmentation part 41.7807894 magnetization
Broyden mixing:
rms(total) = 0.59260E+00 rms(broyden)= 0.59258E+00
rms(prec ) = 0.60985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77586.59272257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95871151
PAW double counting = 75632.51805532 -75235.61579377
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.80115379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22576000 eV
energy without entropy = -847.23735584 energy(sigma->0) = -847.22962528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4459084E-01 (-0.4095023E-01)
number of electron 559.9999910 magnetization
augmentation part 41.7061340 magnetization
Broyden mixing:
rms(total) = 0.85614E-01 rms(broyden)= 0.85570E-01
rms(prec ) = 0.96112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.5216 1.0379 1.0379 1.4143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77710.43072541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86892665
PAW double counting = 83466.86374890 -83070.53659684
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5362.25366576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18116916 eV
energy without entropy = -847.19276501 energy(sigma->0) = -847.18503444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6627307E-02 (-0.7107076E-02)
number of electron 559.9999910 magnetization
augmentation part 41.6627075 magnetization
Broyden mixing:
rms(total) = 0.58870E-01 rms(broyden)= 0.58840E-01
rms(prec ) = 0.67043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.5550 1.6684 1.0270 1.0270 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77733.71984790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42920238
PAW double counting = 83028.91298362 -82632.55008562
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.56719224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18779647 eV
energy without entropy = -847.19939231 energy(sigma->0) = -847.19166175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1137566E-03 (-0.6496914E-03)
number of electron 559.9999910 magnetization
augmentation part 41.6763871 magnetization
Broyden mixing:
rms(total) = 0.33352E-01 rms(broyden)= 0.33349E-01
rms(prec ) = 0.42149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.5037 2.2515 1.0321 1.0321 1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77744.26240424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53012755
PAW double counting = 82818.41437894 -82421.97037884
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5329.20654942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18768271 eV
energy without entropy = -847.19927856 energy(sigma->0) = -847.19154799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1510364E-02 (-0.7064913E-03)
number of electron 559.9999910 magnetization
augmentation part 41.6768962 magnetization
Broyden mixing:
rms(total) = 0.11739E-01 rms(broyden)= 0.11727E-01
rms(prec ) = 0.20742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.9490 2.5205 1.1468 1.1468 0.9020 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77761.14503473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67001637
PAW double counting = 82497.58738397 -82101.07734992
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.53135206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18919308 eV
energy without entropy = -847.20078892 energy(sigma->0) = -847.19305836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3375203E-02 (-0.4280791E-03)
number of electron 559.9999910 magnetization
augmentation part 41.6821585 magnetization
Broyden mixing:
rms(total) = 0.13448E-01 rms(broyden)= 0.13442E-01
rms(prec ) = 0.17574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
3.1240 2.5408 1.1467 1.1467 1.1434 1.1434 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77773.49935409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73880816
PAW double counting = 82400.63562841 -82004.07743966
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5300.29735440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19256828 eV
energy without entropy = -847.20416412 energy(sigma->0) = -847.19643356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3928460E-02 (-0.2800562E-03)
number of electron 559.9999910 magnetization
augmentation part 41.6814655 magnetization
Broyden mixing:
rms(total) = 0.94144E-02 rms(broyden)= 0.94061E-02
rms(prec ) = 0.12295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5970
3.4972 2.4471 2.2065 1.1280 1.1280 0.9046 1.0291 1.0162 1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77780.68082069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76528513
PAW double counting = 82448.22022539 -82051.66136521
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.14696466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19649674 eV
energy without entropy = -847.20809258 energy(sigma->0) = -847.20036202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4820749E-02 (-0.1186539E-03)
number of electron 559.9999910 magnetization
augmentation part 41.6795615 magnetization
Broyden mixing:
rms(total) = 0.35145E-02 rms(broyden)= 0.35084E-02
rms(prec ) = 0.53608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
4.8033 2.7711 2.4876 1.0794 1.0794 1.0830 1.0830 0.9162 0.9162 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77789.18939029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79887815
PAW double counting = 82546.70323687 -82150.15164041
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.66954512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20131749 eV
energy without entropy = -847.21291333 energy(sigma->0) = -847.20518277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2261960E-02 (-0.4231622E-04)
number of electron 559.9999910 magnetization
augmentation part 41.6781864 magnetization
Broyden mixing:
rms(total) = 0.36598E-02 rms(broyden)= 0.36584E-02
rms(prec ) = 0.43287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
5.3280 2.8232 2.4718 1.0164 1.0164 1.0225 1.0225 1.1746 1.1235 0.9661
0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77793.36871067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80449218
PAW double counting = 82563.81176546 -82167.26456626
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.49370346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20357945 eV
energy without entropy = -847.21517529 energy(sigma->0) = -847.20744473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1062423E-02 (-0.1864264E-04)
number of electron 559.9999910 magnetization
augmentation part 41.6782973 magnetization
Broyden mixing:
rms(total) = 0.24333E-02 rms(broyden)= 0.24317E-02
rms(prec ) = 0.29058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
5.6511 2.8227 2.4597 1.3363 1.3363 1.2798 1.0544 1.0544 0.8746 0.8746
0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77794.48649714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79974070
PAW double counting = 82548.15269085 -82151.60625602
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.37146356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20464187 eV
energy without entropy = -847.21623772 energy(sigma->0) = -847.20850715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7236005E-03 (-0.2787398E-05)
number of electron 559.9999910 magnetization
augmentation part 41.6785651 magnetization
Broyden mixing:
rms(total) = 0.13337E-02 rms(broyden)= 0.13334E-02
rms(prec ) = 0.17013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
6.8897 3.2261 2.5318 2.4752 0.9676 0.9676 1.1793 1.1793 0.8697 1.0372
1.0372 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77795.16417777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79628850
PAW double counting = 82537.58739024 -82141.04164963
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.69036011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20536547 eV
energy without entropy = -847.21696132 energy(sigma->0) = -847.20923076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5431677E-03 (-0.3782159E-05)
number of electron 559.9999910 magnetization
augmentation part 41.6789170 magnetization
Broyden mixing:
rms(total) = 0.73022E-03 rms(broyden)= 0.72958E-03
rms(prec ) = 0.87745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
7.0803 3.4049 2.6193 2.4768 1.2414 1.2414 0.9903 0.9903 1.0288 1.0288
0.8739 0.8739 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77795.85882359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79355845
PAW double counting = 82530.60183547 -82134.05688846
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.99273382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20590864 eV
energy without entropy = -847.21750449 energy(sigma->0) = -847.20977392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9630479E-04 (-0.3145367E-05)
number of electron 559.9999910 magnetization
augmentation part 41.6786554 magnetization
Broyden mixing:
rms(total) = 0.65919E-03 rms(broyden)= 0.65803E-03
rms(prec ) = 0.73494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
7.3495 3.5464 2.8089 2.4768 1.2629 1.2629 0.9857 0.9857 1.1250 1.1250
0.9068 0.9068 0.9602 0.8063 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77796.00010037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79648252
PAW double counting = 82531.98760899 -82135.44254637
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.85459302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20600495 eV
energy without entropy = -847.21760079 energy(sigma->0) = -847.20987023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3469393E-04 (-0.3354231E-06)
number of electron 559.9999910 magnetization
augmentation part 41.6787920 magnetization
Broyden mixing:
rms(total) = 0.58243E-03 rms(broyden)= 0.58239E-03
rms(prec ) = 0.62960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8293
7.4181 3.7726 2.8237 2.4548 1.6639 1.2566 1.2566 1.0567 1.0567 0.8583
0.8922 0.8922 0.9604 0.9604 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77796.05347681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79626256
PAW double counting = 82531.33395165 -82134.78782871
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.80209162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20603964 eV
energy without entropy = -847.21763548 energy(sigma->0) = -847.20990492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1969014E-04 (-0.2074999E-06)
number of electron 559.9999910 magnetization
augmentation part 41.6788193 magnetization
Broyden mixing:
rms(total) = 0.26958E-03 rms(broyden)= 0.26946E-03
rms(prec ) = 0.30322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.8542 4.6873 2.9350 2.4964 2.2252 1.2458 1.2458 0.9928 0.9928 1.0077
1.0077 1.0305 1.0305 0.8655 0.8655 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77796.09745255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79685085
PAW double counting = 82533.57598319 -82137.02928693
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.75929719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20605933 eV
energy without entropy = -847.21765517 energy(sigma->0) = -847.20992461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7605966E-05 (-0.1584643E-06)
number of electron 559.9999910 magnetization
augmentation part 41.6788193 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45871.57837646
-Hartree energ DENC = -77796.15489017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79743605
PAW double counting = 82534.13122491 -82137.58427217
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.70270886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20606694 eV
energy without entropy = -847.21766278 energy(sigma->0) = -847.20993222
--------------------------------------------------------------------------------------------------------
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 -90.3119 2 -90.3002 3 -90.2520 4 -89.9478 5 -90.0682
6 -90.2179 7 -90.4381 8 -90.1806 9 -90.2403 10 -90.2469
11 -89.9186 12 -90.4509 13 -90.2048 14 -90.3846 15 -90.4605
16 -90.2817 17 -91.1953 18 -89.9641 19 -90.4006 20 -90.1895
21 -90.4790 22 -90.2444 23 -90.1711 24 -90.6510 25 -89.9415
26 -90.5900 27 -90.1829 28 -91.2051 29 -90.7892 30 -90.6941
31 -90.4950 32 -75.4324 33 -76.3236 34 -76.1501 35 -76.0108
36 -76.4478 37 -76.1253 38 -76.1414 39 -75.9857 40 -76.0574
41 -76.2359 42 -76.0651 43 -75.7120 44 -76.1978 45 -76.3223
46 -76.1985 47 -76.7616 48 -75.4620 49 -75.9714 50 -76.1006
51 -76.2182 52 -76.4120 53 -76.2110 54 -76.1580 55 -76.2262
56 -76.0442 57 -76.3510 58 -76.0441 59 -76.3690 60 -76.1189
61 -76.0710 62 -76.5050 63 -75.4644 64 -76.5210 65 -76.1323
66 -76.9479 67 -76.5032 68 -76.4338 69 -76.1153 70 -76.6051
71 -76.0675 72 -76.3781 73 -76.0526 74 -76.5522 75 -76.2758
76 -76.7894 77 -76.2921 78 -76.4015 79 -75.4914 80 -76.1139
81 -76.0861 82 -76.5199 83 -76.4840 84 -76.2487 85 -76.1588
86 -76.9566 87 -76.0423 88 -76.5483 89 -76.0343 90 -76.5027
91 -76.1797 92 -76.2870 93 -76.1894 94 -76.3402 95 -76.5919
96 -76.6127 97 -76.2824 98 -76.4113 99 -76.0725 100 -76.4154
101 -74.7078 102 -38.9201 103 -40.6565 104 -38.9556 105 -40.6045
106 -38.9377 107 -40.7086 108 -38.9667 109 -40.6859 110 -40.5153
111 -40.3304 112 -40.5457 113 -40.3070 114 -40.1847 115 -40.6462
116 -38.7886 117 -38.7364
E-fermi : -1.2285 XC(G=0): -6.1503 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4570 2.00000
2 -21.8838 2.00000
3 -21.8712 2.00000
4 -21.7337 2.00000
5 -21.6403 2.00000
6 -21.6187 2.00000
7 -21.5664 2.00000
8 -21.4813 2.00000
9 -21.4562 2.00000
10 -21.4103 2.00000
11 -21.3857 2.00000
12 -21.3635 2.00000
13 -21.3013 2.00000
14 -21.2396 2.00000
15 -21.1361 2.00000
16 -21.1096 2.00000
17 -21.1001 2.00000
18 -21.0857 2.00000
19 -21.0442 2.00000
20 -21.0207 2.00000
21 -20.9579 2.00000
22 -20.8825 2.00000
23 -20.8757 2.00000
24 -20.7853 2.00000
25 -20.7737 2.00000
26 -20.7333 2.00000
27 -20.6497 2.00000
28 -20.5752 2.00000
29 -20.5523 2.00000
30 -20.5108 2.00000
31 -20.4467 2.00000
32 -20.4183 2.00000
33 -20.3956 2.00000
34 -20.3634 2.00000
35 -20.3296 2.00000
36 -20.3277 2.00000
37 -20.3118 2.00000
38 -20.2622 2.00000
39 -20.2011 2.00000
40 -20.1634 2.00000
41 -20.1476 2.00000
42 -20.1334 2.00000
43 -20.1291 2.00000
44 -20.0805 2.00000
45 -20.0726 2.00000
46 -20.0495 2.00000
47 -20.0061 2.00000
48 -19.9790 2.00000
49 -19.9612 2.00000
50 -19.9501 2.00000
51 -19.9220 2.00000
52 -19.9059 2.00000
53 -19.8874 2.00000
54 -19.8591 2.00000
55 -19.8531 2.00000
56 -19.8129 2.00000
57 -19.8061 2.00000
58 -19.7790 2.00000
59 -19.7645 2.00000
60 -19.7385 2.00000
61 -19.7322 2.00000
62 -19.7104 2.00000
63 -19.6917 2.00000
64 -19.6782 2.00000
65 -19.6558 2.00000
66 -19.6484 2.00000
67 -19.5723 2.00000
68 -19.5407 2.00000
69 -19.5106 2.00000
70 -19.4347 2.00000
71 -11.7230 2.00000
72 -11.2932 2.00000
73 -11.1718 2.00000
74 -10.9777 2.00000
75 -10.9412 2.00000
76 -10.9131 2.00000
77 -10.8799 2.00000
78 -10.7822 2.00000
79 -10.7691 2.00000
80 -10.7445 2.00000
81 -10.5012 2.00000
82 -10.1074 2.00000
83 -10.0039 2.00000
84 -9.9832 2.00000
85 -9.9685 2.00000
86 -9.9534 2.00000
87 -9.9393 2.00000
88 -9.8797 2.00000
89 -9.8646 2.00000
90 -9.7284 2.00000
91 -9.6530 2.00000
92 -9.5323 2.00000
93 -9.1619 2.00000
94 -9.0833 2.00000
95 -8.9711 2.00000
96 -8.9352 2.00000
97 -8.8648 2.00000
98 -8.8279 2.00000
99 -8.8154 2.00000
100 -8.7497 2.00000
101 -8.7275 2.00000
102 -8.6427 2.00000
103 -8.5954 2.00000
104 -8.5197 2.00000
105 -8.4730 2.00000
106 -8.3925 2.00000
107 -8.3065 2.00000
108 -8.2551 2.00000
109 -8.1591 2.00000
110 -8.1305 2.00000
111 -8.1162 2.00000
112 -8.0392 2.00000
113 -8.0226 2.00000
114 -7.9917 2.00000
115 -7.9815 2.00000
116 -7.9654 2.00000
117 -7.9435 2.00000
118 -7.9211 2.00000
119 -7.8888 2.00000
120 -7.8831 2.00000
121 -7.8732 2.00000
122 -7.8448 2.00000
123 -7.8164 2.00000
124 -7.7804 2.00000
125 -7.7293 2.00000
126 -7.6964 2.00000
127 -7.6791 2.00000
128 -7.6379 2.00000
129 -7.6062 2.00000
130 -7.5485 2.00000
131 -7.5408 2.00000
132 -7.4830 2.00000
133 -7.4728 2.00000
134 -7.4264 2.00000
135 -7.4190 2.00000
136 -7.3707 2.00000
137 -7.2842 2.00000
138 -7.2759 2.00000
139 -7.2411 2.00000
140 -7.1508 2.00000
141 -6.9548 2.00000
142 -6.6834 2.00000
143 -6.2451 2.00000
144 -6.0227 2.00000
145 -5.9613 2.00000
146 -5.8161 2.00000
147 -5.7488 2.00000
148 -5.7482 2.00000
149 -5.6921 2.00000
150 -5.6657 2.00000
151 -5.6323 2.00000
152 -5.6175 2.00000
153 -5.5653 2.00000
154 -5.5236 2.00000
155 -5.5048 2.00000
156 -5.4751 2.00000
157 -5.4547 2.00000
158 -5.4438 2.00000
159 -5.3948 2.00000
160 -5.3896 2.00000
161 -5.3825 2.00000
162 -5.3641 2.00000
163 -5.3524 2.00000
164 -5.3130 2.00000
165 -5.2463 2.00000
166 -5.2403 2.00000
167 -5.2090 2.00000
168 -5.1770 2.00000
169 -5.1026 2.00000
170 -5.0645 2.00000
171 -5.0482 2.00000
172 -5.0387 2.00000
173 -5.0190 2.00000
174 -4.9972 2.00000
175 -4.9800 2.00000
176 -4.9417 2.00000
177 -4.9173 2.00000
178 -4.9021 2.00000
179 -4.8682 2.00000
180 -4.8551 2.00000
181 -4.8339 2.00000
182 -4.8265 2.00000
183 -4.8048 2.00000
184 -4.7970 2.00000
185 -4.7387 2.00000
186 -4.7250 2.00000
187 -4.7043 2.00000
188 -4.6981 2.00000
189 -4.6868 2.00000
190 -4.6710 2.00000
191 -4.6389 2.00000
192 -4.6050 2.00000
193 -4.5841 2.00000
194 -4.5792 2.00000
195 -4.5322 2.00000
196 -4.5098 2.00000
197 -4.4953 2.00000
198 -4.4602 2.00000
199 -4.4472 2.00000
200 -4.4306 2.00000
201 -4.3992 2.00000
202 -4.3913 2.00000
203 -4.3543 2.00000
204 -4.3368 2.00000
205 -4.3199 2.00000
206 -4.2944 2.00000
207 -4.2828 2.00000
208 -4.2574 2.00000
209 -4.2454 2.00000
210 -4.2150 2.00000
211 -4.1895 2.00000
212 -4.1627 2.00000
213 -4.1350 2.00000
214 -4.1099 2.00000
215 -4.0802 2.00000
216 -4.0521 2.00000
217 -4.0220 2.00000
218 -3.9761 2.00000
219 -3.9694 2.00000
220 -3.9419 2.00000
221 -3.9145 2.00000
222 -3.9030 2.00000
223 -3.8641 2.00000
224 -3.8594 2.00000
225 -3.8486 2.00000
226 -3.8253 2.00000
227 -3.8055 2.00000
228 -3.7821 2.00000
229 -3.7453 2.00000
230 -3.7335 2.00000
231 -3.7112 2.00000
232 -3.6964 2.00000
233 -3.6718 2.00000
234 -3.6569 2.00000
235 -3.6093 2.00000
236 -3.6028 2.00000
237 -3.5739 2.00000
238 -3.5608 2.00000
239 -3.5401 2.00000
240 -3.4976 2.00000
241 -3.4767 2.00000
242 -3.4639 2.00000
243 -3.4316 2.00000
244 -3.4187 2.00000
245 -3.3926 2.00000
246 -3.3854 2.00000
247 -3.3450 2.00000
248 -3.3169 2.00000
249 -3.3113 2.00000
250 -3.2842 2.00000
251 -3.2682 2.00000
252 -3.2422 2.00000
253 -3.2188 2.00000
254 -3.2121 2.00000
255 -3.1974 2.00000
256 -3.1675 2.00000
257 -3.1464 2.00000
258 -3.1325 2.00000
259 -3.1010 2.00000
260 -3.0789 2.00000
261 -3.0781 2.00000
262 -3.0539 2.00000
263 -3.0321 2.00000
264 -3.0092 2.00000
265 -2.9975 2.00000
266 -2.9846 2.00000
267 -2.9684 2.00000
268 -2.9489 2.00000
269 -2.8715 2.00000
270 -2.8426 2.00000
271 -2.8089 2.00000
272 -2.7578 2.00000
273 -2.7240 2.00000
274 -2.6920 2.00000
275 -2.6572 2.00000
276 -2.5559 2.00000
277 -2.4978 2.00000
278 -2.4621 2.00000
279 -2.4199 2.00000
280 -1.3968 1.99994
281 2.5477 -0.00000
282 3.1391 -0.00000
283 3.6268 -0.00000
284 4.0198 -0.00000
285 4.3725 0.00000
286 4.4690 0.00000
287 4.4995 0.00000
288 4.5694 0.00000
289 4.6113 0.00000
290 4.8068 0.00000
291 4.8387 0.00000
292 5.1055 0.00000
293 5.1610 0.00000
294 5.1933 0.00000
295 5.2385 0.00000
296 5.2898 0.00000
297 5.3611 0.00000
298 5.3796 0.00000
299 5.4484 0.00000
300 5.4861 0.00000
301 5.5898 0.00000
302 5.6343 0.00000
303 5.7127 0.00000
304 5.7137 0.00000
305 5.8499 0.00000
306 5.9085 0.00000
307 5.9829 0.00000
308 6.0317 0.00000
309 6.0842 0.00000
310 6.1177 0.00000
311 6.1897 0.00000
312 6.2222 0.00000
313 6.2522 0.00000
314 6.2621 0.00000
315 6.3366 0.00000
316 6.3499 0.00000
317 6.3636 0.00000
318 6.4101 0.00000
319 6.4504 0.00000
320 6.5141 0.00000
321 6.5469 0.00000
322 6.5611 0.00000
323 6.5777 0.00000
324 6.5897 0.00000
325 6.6303 0.00000
326 6.6520 0.00000
327 6.6624 0.00000
328 6.7438 0.00000
329 6.7643 0.00000
330 6.8018 0.00000
331 6.8229 0.00000
332 6.8410 0.00000
333 6.8496 0.00000
334 6.8771 0.00000
335 6.8839 0.00000
336 6.9245 0.00000
337 6.9874 0.00000
338 6.9966 0.00000
339 7.0388 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4398 2.00000
2 -21.9595 2.00000
3 -21.8044 2.00000
4 -21.6984 2.00000
5 -21.6893 2.00000
6 -21.5974 2.00000
7 -21.5507 2.00000
8 -21.5097 2.00000
9 -21.4309 2.00000
10 -21.3852 2.00000
11 -21.3559 2.00000
12 -21.3151 2.00000
13 -21.2965 2.00000
14 -21.2873 2.00000
15 -21.2584 2.00000
16 -21.2390 2.00000
17 -21.2029 2.00000
18 -21.1776 2.00000
19 -20.9837 2.00000
20 -20.9661 2.00000
21 -20.8549 2.00000
22 -20.8248 2.00000
23 -20.8104 2.00000
24 -20.7801 2.00000
25 -20.7066 2.00000
26 -20.6796 2.00000
27 -20.6519 2.00000
28 -20.6058 2.00000
29 -20.5892 2.00000
30 -20.5296 2.00000
31 -20.4618 2.00000
32 -20.4262 2.00000
33 -20.4128 2.00000
34 -20.3562 2.00000
35 -20.3177 2.00000
36 -20.2847 2.00000
37 -20.2398 2.00000
38 -20.2327 2.00000
39 -20.2115 2.00000
40 -20.1989 2.00000
41 -20.1695 2.00000
42 -20.1318 2.00000
43 -20.1082 2.00000
44 -20.0790 2.00000
45 -20.0393 2.00000
46 -20.0214 2.00000
47 -20.0115 2.00000
48 -19.9909 2.00000
49 -19.9736 2.00000
50 -19.9664 2.00000
51 -19.9251 2.00000
52 -19.9185 2.00000
53 -19.8903 2.00000
54 -19.8752 2.00000
55 -19.8522 2.00000
56 -19.8217 2.00000
57 -19.8139 2.00000
58 -19.7719 2.00000
59 -19.7581 2.00000
60 -19.7472 2.00000
61 -19.7362 2.00000
62 -19.7309 2.00000
63 -19.7229 2.00000
64 -19.7107 2.00000
65 -19.6651 2.00000
66 -19.6439 2.00000
67 -19.5633 2.00000
68 -19.5395 2.00000
69 -19.5107 2.00000
70 -19.4348 2.00000
71 -11.5100 2.00000
72 -11.3891 2.00000
73 -11.2122 2.00000
74 -11.0703 2.00000
75 -10.9962 2.00000
76 -10.9024 2.00000
77 -10.7030 2.00000
78 -10.6529 2.00000
79 -10.6062 2.00000
80 -10.5823 2.00000
81 -10.5732 2.00000
82 -10.5152 2.00000
83 -10.4275 2.00000
84 -10.3530 2.00000
85 -10.0227 2.00000
86 -9.9567 2.00000
87 -9.8771 2.00000
88 -9.7815 2.00000
89 -9.6423 2.00000
90 -9.3443 2.00000
91 -9.2683 2.00000
92 -9.2201 2.00000
93 -9.1863 2.00000
94 -9.1645 2.00000
95 -9.1532 2.00000
96 -9.1149 2.00000
97 -9.0779 2.00000
98 -8.9500 2.00000
99 -8.8134 2.00000
100 -8.7804 2.00000
101 -8.7344 2.00000
102 -8.6722 2.00000
103 -8.5954 2.00000
104 -8.5432 2.00000
105 -8.4762 2.00000
106 -8.3575 2.00000
107 -8.2516 2.00000
108 -8.2491 2.00000
109 -8.1552 2.00000
110 -8.1093 2.00000
111 -8.0770 2.00000
112 -8.0318 2.00000
113 -8.0283 2.00000
114 -8.0160 2.00000
115 -7.9917 2.00000
116 -7.9583 2.00000
117 -7.9228 2.00000
118 -7.9111 2.00000
119 -7.8748 2.00000
120 -7.8606 2.00000
121 -7.8303 2.00000
122 -7.8048 2.00000
123 -7.7821 2.00000
124 -7.7450 2.00000
125 -7.7330 2.00000
126 -7.7197 2.00000
127 -7.6987 2.00000
128 -7.6633 2.00000
129 -7.6408 2.00000
130 -7.5780 2.00000
131 -7.5641 2.00000
132 -7.5075 2.00000
133 -7.4611 2.00000
134 -7.4341 2.00000
135 -7.4273 2.00000
136 -7.4113 2.00000
137 -7.3315 2.00000
138 -7.2840 2.00000
139 -7.2020 2.00000
140 -7.1297 2.00000
141 -6.9411 2.00000
142 -6.7212 2.00000
143 -6.1715 2.00000
144 -6.0417 2.00000
145 -5.9459 2.00000
146 -5.8379 2.00000
147 -5.7726 2.00000
148 -5.7230 2.00000
149 -5.6982 2.00000
150 -5.6838 2.00000
151 -5.6543 2.00000
152 -5.6204 2.00000
153 -5.5635 2.00000
154 -5.5400 2.00000
155 -5.5133 2.00000
156 -5.4741 2.00000
157 -5.4387 2.00000
158 -5.3851 2.00000
159 -5.3564 2.00000
160 -5.3491 2.00000
161 -5.3291 2.00000
162 -5.3201 2.00000
163 -5.2918 2.00000
164 -5.2496 2.00000
165 -5.2463 2.00000
166 -5.2100 2.00000
167 -5.1883 2.00000
168 -5.1724 2.00000
169 -5.1383 2.00000
170 -5.1218 2.00000
171 -5.1208 2.00000
172 -5.0696 2.00000
173 -5.0587 2.00000
174 -5.0432 2.00000
175 -5.0083 2.00000
176 -4.9922 2.00000
177 -4.9793 2.00000
178 -4.9534 2.00000
179 -4.9222 2.00000
180 -4.8764 2.00000
181 -4.8418 2.00000
182 -4.8296 2.00000
183 -4.8088 2.00000
184 -4.7669 2.00000
185 -4.7512 2.00000
186 -4.7382 2.00000
187 -4.6861 2.00000
188 -4.6783 2.00000
189 -4.6481 2.00000
190 -4.6262 2.00000
191 -4.6025 2.00000
192 -4.5817 2.00000
193 -4.5367 2.00000
194 -4.5206 2.00000
195 -4.5089 2.00000
196 -4.4925 2.00000
197 -4.4797 2.00000
198 -4.4657 2.00000
199 -4.4435 2.00000
200 -4.4307 2.00000
201 -4.3905 2.00000
202 -4.3606 2.00000
203 -4.3594 2.00000
204 -4.3404 2.00000
205 -4.3033 2.00000
206 -4.2920 2.00000
207 -4.2644 2.00000
208 -4.2347 2.00000
209 -4.2285 2.00000
210 -4.2165 2.00000
211 -4.1644 2.00000
212 -4.1542 2.00000
213 -4.1302 2.00000
214 -4.1125 2.00000
215 -4.0847 2.00000
216 -4.0750 2.00000
217 -4.0633 2.00000
218 -4.0555 2.00000
219 -3.9741 2.00000
220 -3.9527 2.00000
221 -3.9123 2.00000
222 -3.8770 2.00000
223 -3.8631 2.00000
224 -3.8568 2.00000
225 -3.8395 2.00000
226 -3.8247 2.00000
227 -3.8186 2.00000
228 -3.8138 2.00000
229 -3.7848 2.00000
230 -3.7386 2.00000
231 -3.7324 2.00000
232 -3.7155 2.00000
233 -3.6755 2.00000
234 -3.6718 2.00000
235 -3.6542 2.00000
236 -3.6251 2.00000
237 -3.6014 2.00000
238 -3.5676 2.00000
239 -3.5401 2.00000
240 -3.5245 2.00000
241 -3.4932 2.00000
242 -3.4520 2.00000
243 -3.4332 2.00000
244 -3.3866 2.00000
245 -3.3685 2.00000
246 -3.3473 2.00000
247 -3.3334 2.00000
248 -3.3205 2.00000
249 -3.2950 2.00000
250 -3.2819 2.00000
251 -3.2675 2.00000
252 -3.2586 2.00000
253 -3.2143 2.00000
254 -3.2016 2.00000
255 -3.1698 2.00000
256 -3.1627 2.00000
257 -3.1353 2.00000
258 -3.1109 2.00000
259 -3.0868 2.00000
260 -3.0792 2.00000
261 -3.0666 2.00000
262 -3.0578 2.00000
263 -3.0395 2.00000
264 -3.0113 2.00000
265 -2.9907 2.00000
266 -2.9808 2.00000
267 -2.9573 2.00000
268 -2.9258 2.00000
269 -2.8813 2.00000
270 -2.8773 2.00000
271 -2.8105 2.00000
272 -2.7979 2.00000
273 -2.7379 2.00000
274 -2.6578 2.00000
275 -2.6277 2.00000
276 -2.5797 2.00000
277 -2.5100 2.00000
278 -2.4684 2.00000
279 -2.4603 2.00000
280 -1.3966 1.99954
281 2.8373 -0.00000
282 3.5639 -0.00000
283 3.6644 -0.00000
284 3.7273 -0.00000
285 3.9774 -0.00000
286 4.1782 0.00000
287 4.3390 0.00000
288 4.7495 0.00000
289 4.7616 0.00000
290 4.7755 0.00000
291 4.8325 0.00000
292 4.8657 0.00000
293 4.9152 0.00000
294 5.0909 0.00000
295 5.1581 0.00000
296 5.3124 0.00000
297 5.3720 0.00000
298 5.4512 0.00000
299 5.5502 0.00000
300 5.6279 0.00000
301 5.6728 0.00000
302 5.7324 0.00000
303 5.7698 0.00000
304 5.7877 0.00000
305 5.8092 0.00000
306 5.8876 0.00000
307 5.9866 0.00000
308 6.0653 0.00000
309 6.0992 0.00000
310 6.1338 0.00000
311 6.1560 0.00000
312 6.1829 0.00000
313 6.2525 0.00000
314 6.2906 0.00000
315 6.3014 0.00000
316 6.3707 0.00000
317 6.4107 0.00000
318 6.4379 0.00000
319 6.5102 0.00000
320 6.5334 0.00000
321 6.5544 0.00000
322 6.5951 0.00000
323 6.6238 0.00000
324 6.6531 0.00000
325 6.6593 0.00000
326 6.7103 0.00000
327 6.7416 0.00000
328 6.7591 0.00000
329 6.7877 0.00000
330 6.8119 0.00000
331 6.8266 0.00000
332 6.8566 0.00000
333 6.8677 0.00000
334 6.9034 0.00000
335 6.9291 0.00000
336 6.9413 0.00000
337 6.9642 0.00000
338 7.0032 0.00000
339 7.0647 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4456 2.00000
2 -21.8864 2.00000
3 -21.8362 2.00000
4 -21.7517 2.00000
5 -21.7090 2.00000
6 -21.5717 2.00000
7 -21.5479 2.00000
8 -21.4929 2.00000
9 -21.4575 2.00000
10 -21.3655 2.00000
11 -21.3630 2.00000
12 -21.3382 2.00000
13 -21.2990 2.00000
14 -21.2877 2.00000
15 -21.2555 2.00000
16 -21.2263 2.00000
17 -21.2003 2.00000
18 -21.1053 2.00000
19 -20.9942 2.00000
20 -20.9740 2.00000
21 -20.8967 2.00000
22 -20.8716 2.00000
23 -20.7938 2.00000
24 -20.7642 2.00000
25 -20.7292 2.00000
26 -20.6922 2.00000
27 -20.6381 2.00000
28 -20.5925 2.00000
29 -20.5721 2.00000
30 -20.5370 2.00000
31 -20.4690 2.00000
32 -20.4503 2.00000
33 -20.4021 2.00000
34 -20.3668 2.00000
35 -20.3145 2.00000
36 -20.2688 2.00000
37 -20.2422 2.00000
38 -20.2318 2.00000
39 -20.2202 2.00000
40 -20.2083 2.00000
41 -20.1747 2.00000
42 -20.1274 2.00000
43 -20.0928 2.00000
44 -20.0491 2.00000
45 -20.0415 2.00000
46 -20.0311 2.00000
47 -20.0014 2.00000
48 -19.9771 2.00000
49 -19.9484 2.00000
50 -19.9381 2.00000
51 -19.9112 2.00000
52 -19.9003 2.00000
53 -19.8870 2.00000
54 -19.8701 2.00000
55 -19.8485 2.00000
56 -19.8445 2.00000
57 -19.8267 2.00000
58 -19.7886 2.00000
59 -19.7794 2.00000
60 -19.7736 2.00000
61 -19.7695 2.00000
62 -19.7478 2.00000
63 -19.6845 2.00000
64 -19.6611 2.00000
65 -19.6461 2.00000
66 -19.6236 2.00000
67 -19.6141 2.00000
68 -19.5850 2.00000
69 -19.4999 2.00000
70 -19.4349 2.00000
71 -11.5423 2.00000
72 -11.4400 2.00000
73 -11.2138 2.00000
74 -11.0534 2.00000
75 -10.8862 2.00000
76 -10.8631 2.00000
77 -10.7498 2.00000
78 -10.6680 2.00000
79 -10.6018 2.00000
80 -10.5285 2.00000
81 -10.5172 2.00000
82 -10.5045 2.00000
83 -10.4756 2.00000
84 -10.4546 2.00000
85 -9.9924 2.00000
86 -9.9430 2.00000
87 -9.9133 2.00000
88 -9.8578 2.00000
89 -9.4262 2.00000
90 -9.3486 2.00000
91 -9.3264 2.00000
92 -9.2666 2.00000
93 -9.2151 2.00000
94 -9.1921 2.00000
95 -9.1273 2.00000
96 -9.1080 2.00000
97 -9.0912 2.00000
98 -8.9157 2.00000
99 -8.8607 2.00000
100 -8.7159 2.00000
101 -8.6190 2.00000
102 -8.5620 2.00000
103 -8.4790 2.00000
104 -8.4625 2.00000
105 -8.4245 2.00000
106 -8.3936 2.00000
107 -8.3699 2.00000
108 -8.3597 2.00000
109 -8.3092 2.00000
110 -8.2209 2.00000
111 -8.1734 2.00000
112 -8.1316 2.00000
113 -8.0727 2.00000
114 -8.0214 2.00000
115 -7.9748 2.00000
116 -7.9481 2.00000
117 -7.9234 2.00000
118 -7.8762 2.00000
119 -7.8526 2.00000
120 -7.8409 2.00000
121 -7.8247 2.00000
122 -7.7953 2.00000
123 -7.7692 2.00000
124 -7.7483 2.00000
125 -7.7276 2.00000
126 -7.7209 2.00000
127 -7.6809 2.00000
128 -7.6455 2.00000
129 -7.6157 2.00000
130 -7.6046 2.00000
131 -7.5884 2.00000
132 -7.5165 2.00000
133 -7.4948 2.00000
134 -7.4252 2.00000
135 -7.3849 2.00000
136 -7.3695 2.00000
137 -7.3519 2.00000
138 -7.2838 2.00000
139 -7.2353 2.00000
140 -7.1499 2.00000
141 -6.9666 2.00000
142 -6.6771 2.00000
143 -6.1982 2.00000
144 -6.0415 2.00000
145 -5.9531 2.00000
146 -5.8855 2.00000
147 -5.7642 2.00000
148 -5.6786 2.00000
149 -5.6475 2.00000
150 -5.6034 2.00000
151 -5.5955 2.00000
152 -5.5720 2.00000
153 -5.5501 2.00000
154 -5.5379 2.00000
155 -5.5027 2.00000
156 -5.4757 2.00000
157 -5.4542 2.00000
158 -5.4201 2.00000
159 -5.4031 2.00000
160 -5.3858 2.00000
161 -5.3503 2.00000
162 -5.3234 2.00000
163 -5.3030 2.00000
164 -5.2479 2.00000
165 -5.2097 2.00000
166 -5.1803 2.00000
167 -5.1736 2.00000
168 -5.1508 2.00000
169 -5.1337 2.00000
170 -5.1048 2.00000
171 -5.0795 2.00000
172 -5.0640 2.00000
173 -5.0395 2.00000
174 -5.0166 2.00000
175 -4.9980 2.00000
176 -4.9616 2.00000
177 -4.9406 2.00000
178 -4.9243 2.00000
179 -4.9044 2.00000
180 -4.8589 2.00000
181 -4.8430 2.00000
182 -4.8127 2.00000
183 -4.8032 2.00000
184 -4.7780 2.00000
185 -4.7632 2.00000
186 -4.7470 2.00000
187 -4.7263 2.00000
188 -4.6944 2.00000
189 -4.6833 2.00000
190 -4.6730 2.00000
191 -4.6414 2.00000
192 -4.6339 2.00000
193 -4.5940 2.00000
194 -4.5737 2.00000
195 -4.5478 2.00000
196 -4.5179 2.00000
197 -4.4908 2.00000
198 -4.4667 2.00000
199 -4.4484 2.00000
200 -4.4131 2.00000
201 -4.3795 2.00000
202 -4.3533 2.00000
203 -4.3399 2.00000
204 -4.3252 2.00000
205 -4.2897 2.00000
206 -4.2625 2.00000
207 -4.2401 2.00000
208 -4.2145 2.00000
209 -4.1993 2.00000
210 -4.1606 2.00000
211 -4.1506 2.00000
212 -4.1311 2.00000
213 -4.1255 2.00000
214 -4.0976 2.00000
215 -4.0697 2.00000
216 -4.0581 2.00000
217 -4.0402 2.00000
218 -4.0133 2.00000
219 -4.0006 2.00000
220 -3.9867 2.00000
221 -3.9787 2.00000
222 -3.9334 2.00000
223 -3.9297 2.00000
224 -3.9244 2.00000
225 -3.8870 2.00000
226 -3.8569 2.00000
227 -3.8293 2.00000
228 -3.7967 2.00000
229 -3.7457 2.00000
230 -3.7260 2.00000
231 -3.7004 2.00000
232 -3.6916 2.00000
233 -3.6879 2.00000
234 -3.6618 2.00000
235 -3.6267 2.00000
236 -3.5978 2.00000
237 -3.5937 2.00000
238 -3.5788 2.00000
239 -3.5105 2.00000
240 -3.4759 2.00000
241 -3.4624 2.00000
242 -3.4428 2.00000
243 -3.4212 2.00000
244 -3.4099 2.00000
245 -3.4066 2.00000
246 -3.3377 2.00000
247 -3.3250 2.00000
248 -3.3119 2.00000
249 -3.3019 2.00000
250 -3.2666 2.00000
251 -3.2575 2.00000
252 -3.2396 2.00000
253 -3.2299 2.00000
254 -3.2081 2.00000
255 -3.1875 2.00000
256 -3.1694 2.00000
257 -3.1646 2.00000
258 -3.1339 2.00000
259 -3.1275 2.00000
260 -3.0992 2.00000
261 -3.0970 2.00000
262 -3.0717 2.00000
263 -3.0412 2.00000
264 -2.9958 2.00000
265 -2.9799 2.00000
266 -2.9537 2.00000
267 -2.9509 2.00000
268 -2.9177 2.00000
269 -2.8997 2.00000
270 -2.8767 2.00000
271 -2.8666 2.00000
272 -2.7812 2.00000
273 -2.7177 2.00000
274 -2.6751 2.00000
275 -2.6186 2.00000
276 -2.6076 2.00000
277 -2.4928 2.00000
278 -2.4758 2.00000
279 -2.4415 2.00000
280 -1.3971 2.00059
281 3.0278 -0.00000
282 3.2918 -0.00000
283 3.6281 -0.00000
284 3.6761 -0.00000
285 4.0777 -0.00000
286 4.1054 0.00000
287 4.4320 0.00000
288 4.6410 0.00000
289 4.7619 0.00000
290 4.7797 0.00000
291 4.8090 0.00000
292 4.8337 0.00000
293 5.0650 0.00000
294 5.1440 0.00000
295 5.2566 0.00000
296 5.3064 0.00000
297 5.3774 0.00000
298 5.4850 0.00000
299 5.5201 0.00000
300 5.5862 0.00000
301 5.6503 0.00000
302 5.6630 0.00000
303 5.7447 0.00000
304 5.7974 0.00000
305 5.8814 0.00000
306 5.9006 0.00000
307 5.9322 0.00000
308 5.9983 0.00000
309 6.0259 0.00000
310 6.1088 0.00000
311 6.1863 0.00000
312 6.2455 0.00000
313 6.2883 0.00000
314 6.3101 0.00000
315 6.3808 0.00000
316 6.3947 0.00000
317 6.4204 0.00000
318 6.4606 0.00000
319 6.4634 0.00000
320 6.4880 0.00000
321 6.5273 0.00000
322 6.5331 0.00000
323 6.6081 0.00000
324 6.6333 0.00000
325 6.6534 0.00000
326 6.6769 0.00000
327 6.7252 0.00000
328 6.7544 0.00000
329 6.7753 0.00000
330 6.7906 0.00000
331 6.8044 0.00000
332 6.8319 0.00000
333 6.8492 0.00000
334 6.9329 0.00000
335 6.9367 0.00000
336 6.9741 0.00000
337 6.9916 0.00000
338 7.0282 0.00000
339 7.0549 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4295 2.00000
2 -21.9298 2.00000
3 -21.7912 2.00000
4 -21.7273 2.00000
5 -21.6696 2.00000
6 -21.6367 2.00000
7 -21.5596 2.00000
8 -21.5014 2.00000
9 -21.4745 2.00000
10 -21.4395 2.00000
11 -21.3860 2.00000
12 -21.3630 2.00000
13 -21.3008 2.00000
14 -21.2811 2.00000
15 -21.2195 2.00000
16 -21.1751 2.00000
17 -21.1418 2.00000
18 -21.0944 2.00000
19 -21.0635 2.00000
20 -20.9597 2.00000
21 -20.9453 2.00000
22 -20.9061 2.00000
23 -20.8101 2.00000
24 -20.7701 2.00000
25 -20.7144 2.00000
26 -20.6679 2.00000
27 -20.6386 2.00000
28 -20.5598 2.00000
29 -20.5118 2.00000
30 -20.4823 2.00000
31 -20.4447 2.00000
32 -20.4160 2.00000
33 -20.3972 2.00000
34 -20.3830 2.00000
35 -20.3442 2.00000
36 -20.3155 2.00000
37 -20.2420 2.00000
38 -20.2040 2.00000
39 -20.1718 2.00000
40 -20.1305 2.00000
41 -20.1098 2.00000
42 -20.1070 2.00000
43 -20.0915 2.00000
44 -20.0719 2.00000
45 -20.0608 2.00000
46 -20.0548 2.00000
47 -20.0275 2.00000
48 -19.9989 2.00000
49 -19.9793 2.00000
50 -19.9505 2.00000
51 -19.9340 2.00000
52 -19.9196 2.00000
53 -19.8910 2.00000
54 -19.8737 2.00000
55 -19.8526 2.00000
56 -19.8391 2.00000
57 -19.8288 2.00000
58 -19.7956 2.00000
59 -19.7810 2.00000
60 -19.7684 2.00000
61 -19.7531 2.00000
62 -19.7415 2.00000
63 -19.7370 2.00000
64 -19.7200 2.00000
65 -19.6333 2.00000
66 -19.6143 2.00000
67 -19.6080 2.00000
68 -19.5828 2.00000
69 -19.4994 2.00000
70 -19.4348 2.00000
71 -11.3910 2.00000
72 -11.2193 2.00000
73 -11.1594 2.00000
74 -11.0975 2.00000
75 -11.0675 2.00000
76 -10.8932 2.00000
77 -10.8415 2.00000
78 -10.8215 2.00000
79 -10.7628 2.00000
80 -10.6972 2.00000
81 -10.4997 2.00000
82 -10.4309 2.00000
83 -10.3287 2.00000
84 -10.2935 2.00000
85 -10.0212 2.00000
86 -9.9777 2.00000
87 -9.8525 2.00000
88 -9.7249 2.00000
89 -9.5420 2.00000
90 -9.4637 2.00000
91 -9.4360 2.00000
92 -9.2746 2.00000
93 -9.2412 2.00000
94 -9.1305 2.00000
95 -9.0782 2.00000
96 -8.9861 2.00000
97 -8.9257 2.00000
98 -8.8441 2.00000
99 -8.7933 2.00000
100 -8.7601 2.00000
101 -8.7142 2.00000
102 -8.6927 2.00000
103 -8.5955 2.00000
104 -8.4715 2.00000
105 -8.4442 2.00000
106 -8.4216 2.00000
107 -8.3506 2.00000
108 -8.3308 2.00000
109 -8.3167 2.00000
110 -8.2254 2.00000
111 -8.1551 2.00000
112 -8.0690 2.00000
113 -7.9875 2.00000
114 -7.9845 2.00000
115 -7.9639 2.00000
116 -7.9396 2.00000
117 -7.9169 2.00000
118 -7.9078 2.00000
119 -7.8788 2.00000
120 -7.8499 2.00000
121 -7.8190 2.00000
122 -7.8097 2.00000
123 -7.7767 2.00000
124 -7.7673 2.00000
125 -7.7293 2.00000
126 -7.6937 2.00000
127 -7.6821 2.00000
128 -7.6525 2.00000
129 -7.6413 2.00000
130 -7.6108 2.00000
131 -7.5947 2.00000
132 -7.5125 2.00000
133 -7.5035 2.00000
134 -7.4519 2.00000
135 -7.3999 2.00000
136 -7.3899 2.00000
137 -7.3784 2.00000
138 -7.2843 2.00000
139 -7.1707 2.00000
140 -7.1546 2.00000
141 -6.9597 2.00000
142 -6.7207 2.00000
143 -6.1202 2.00000
144 -6.0374 2.00000
145 -5.9313 2.00000
146 -5.8532 2.00000
147 -5.7588 2.00000
148 -5.7412 2.00000
149 -5.6714 2.00000
150 -5.6195 2.00000
151 -5.6017 2.00000
152 -5.5640 2.00000
153 -5.5494 2.00000
154 -5.5106 2.00000
155 -5.5041 2.00000
156 -5.5014 2.00000
157 -5.4438 2.00000
158 -5.4062 2.00000
159 -5.3752 2.00000
160 -5.3376 2.00000
161 -5.3103 2.00000
162 -5.3082 2.00000
163 -5.2790 2.00000
164 -5.2548 2.00000
165 -5.2365 2.00000
166 -5.2274 2.00000
167 -5.2004 2.00000
168 -5.1704 2.00000
169 -5.1553 2.00000
170 -5.1307 2.00000
171 -5.1118 2.00000
172 -5.0857 2.00000
173 -5.0489 2.00000
174 -5.0132 2.00000
175 -4.9950 2.00000
176 -4.9345 2.00000
177 -4.9217 2.00000
178 -4.9059 2.00000
179 -4.8826 2.00000
180 -4.8555 2.00000
181 -4.8394 2.00000
182 -4.8155 2.00000
183 -4.8127 2.00000
184 -4.8063 2.00000
185 -4.7675 2.00000
186 -4.7571 2.00000
187 -4.7399 2.00000
188 -4.7193 2.00000
189 -4.6752 2.00000
190 -4.6621 2.00000
191 -4.6535 2.00000
192 -4.6199 2.00000
193 -4.5747 2.00000
194 -4.5565 2.00000
195 -4.5331 2.00000
196 -4.4769 2.00000
197 -4.4518 2.00000
198 -4.4371 2.00000
199 -4.4168 2.00000
200 -4.3996 2.00000
201 -4.3702 2.00000
202 -4.3375 2.00000
203 -4.3360 2.00000
204 -4.2999 2.00000
205 -4.2709 2.00000
206 -4.2629 2.00000
207 -4.2307 2.00000
208 -4.2110 2.00000
209 -4.1924 2.00000
210 -4.1910 2.00000
211 -4.1822 2.00000
212 -4.1550 2.00000
213 -4.1466 2.00000
214 -4.1397 2.00000
215 -4.1086 2.00000
216 -4.0556 2.00000
217 -4.0351 2.00000
218 -4.0055 2.00000
219 -3.9764 2.00000
220 -3.9618 2.00000
221 -3.9493 2.00000
222 -3.9332 2.00000
223 -3.8992 2.00000
224 -3.8966 2.00000
225 -3.8707 2.00000
226 -3.8617 2.00000
227 -3.8187 2.00000
228 -3.8104 2.00000
229 -3.7817 2.00000
230 -3.7773 2.00000
231 -3.7261 2.00000
232 -3.7181 2.00000
233 -3.7061 2.00000
234 -3.6809 2.00000
235 -3.6688 2.00000
236 -3.6314 2.00000
237 -3.6024 2.00000
238 -3.5659 2.00000
239 -3.5565 2.00000
240 -3.5305 2.00000
241 -3.5031 2.00000
242 -3.4728 2.00000
243 -3.4163 2.00000
244 -3.3882 2.00000
245 -3.3808 2.00000
246 -3.3364 2.00000
247 -3.3257 2.00000
248 -3.3026 2.00000
249 -3.2556 2.00000
250 -3.2506 2.00000
251 -3.2400 2.00000
252 -3.2224 2.00000
253 -3.2093 2.00000
254 -3.1870 2.00000
255 -3.1821 2.00000
256 -3.1539 2.00000
257 -3.1387 2.00000
258 -3.1280 2.00000
259 -3.1117 2.00000
260 -3.0981 2.00000
261 -3.0678 2.00000
262 -3.0587 2.00000
263 -3.0368 2.00000
264 -2.9930 2.00000
265 -2.9875 2.00000
266 -2.9642 2.00000
267 -2.9371 2.00000
268 -2.9295 2.00000
269 -2.8969 2.00000
270 -2.8810 2.00000
271 -2.8751 2.00000
272 -2.8137 2.00000
273 -2.7333 2.00000
274 -2.7215 2.00000
275 -2.5695 2.00000
276 -2.5522 2.00000
277 -2.5315 2.00000
278 -2.4995 2.00000
279 -2.4928 2.00000
280 -1.3968 1.99993
281 3.2469 -0.00000
282 3.5439 -0.00000
283 4.0091 -0.00000
284 4.0534 -0.00000
285 4.0918 -0.00000
286 4.1125 0.00000
287 4.1329 0.00000
288 4.1986 0.00000
289 4.4243 0.00000
290 4.4796 0.00000
291 4.6521 0.00000
292 4.6805 0.00000
293 4.8293 0.00000
294 4.9884 0.00000
295 5.1051 0.00000
296 5.2132 0.00000
297 5.3049 0.00000
298 5.3820 0.00000
299 5.4821 0.00000
300 5.6184 0.00000
301 5.6474 0.00000
302 5.6684 0.00000
303 5.7308 0.00000
304 5.8404 0.00000
305 5.9797 0.00000
306 6.0050 0.00000
307 6.1165 0.00000
308 6.1234 0.00000
309 6.1996 0.00000
310 6.2635 0.00000
311 6.2775 0.00000
312 6.3211 0.00000
313 6.3321 0.00000
314 6.3662 0.00000
315 6.3985 0.00000
316 6.4647 0.00000
317 6.4766 0.00000
318 6.5115 0.00000
319 6.5413 0.00000
320 6.5581 0.00000
321 6.5808 0.00000
322 6.6330 0.00000
323 6.6824 0.00000
324 6.7127 0.00000
325 6.7152 0.00000
326 6.7509 0.00000
327 6.7630 0.00000
328 6.7793 0.00000
329 6.8073 0.00000
330 6.8602 0.00000
331 6.8851 0.00000
332 6.8986 0.00000
333 6.9145 0.00000
334 6.9341 0.00000
335 6.9481 0.00000
336 6.9805 0.00000
337 6.9901 0.00000
338 6.9959 0.00000
339 7.0676 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -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 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.073 -0.082 -0.008 -0.032
-7.077 3.881 -0.118 -0.012 -0.040 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -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 57534.60840 57472.48103-69135.69960 -101.68002 437.97358 -164.14956
Hartree 67468.63749 67174.26381-56846.62623 -6.92242 464.88204 -108.34200
E(xc) -2610.97795 -2609.47956 -2611.07226 0.54232 -0.15616 -0.34575
Local ************************118079.55359 110.14717 -921.99877 243.33833
n-local -800.23244 -795.51326 -780.98892 -10.88557 -4.17952 -0.11976
augment 335.33695 332.20411 329.65210 1.13613 1.58263 1.86665
Kinetic 10531.05127 10479.60748 10439.58240 15.12122 23.89509 26.46736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2608135 -24.5843551 -42.0017400 7.4588338 1.9988915 -1.2847273
in kB -12.4319565 -17.7066762 -30.2514020 5.3721627 1.4396849 -0.9253141
external PRESSURE = -20.1300115 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.451E+00 -.749E+00 -.349E-01 -.230E-04 -.119E-03 -.228E-03
0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.764E-01 -.258E+00 -.307E+00 -.165E-04 -.602E-04 0.180E-03
0.448E+02 0.563E+02 -.458E+03 -.448E+02 -.574E+02 0.458E+03 0.874E-02 0.104E+01 0.282E+00 -.334E-05 -.286E-03 0.432E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.847E-04 -.277E-04 0.130E-03
0.183E+02 0.274E-01 -.776E+02 -.155E+02 0.136E+01 0.782E+02 -.288E+01 -.865E+00 -.112E+01 -.105E-03 -.735E-04 -.450E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.983E-01 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.688E-04 -.376E-04 0.361E-03
-.619E+01 0.435E+01 -.214E+03 -.403E+00 -.160E+01 0.215E+03 0.661E+01 -.278E+01 -.924E+00 0.716E-04 -.154E-03 -.128E-03
-.415E+00 -.188E+00 0.740E+02 0.286E+00 -.356E-01 -.738E+02 0.188E-01 -.112E-01 0.133E-01 0.171E-05 0.637E-04 -.199E-03
-.313E+00 0.558E+01 0.227E+03 0.181E+00 -.523E+01 -.227E+03 0.102E+00 -.347E+00 -.264E+00 0.130E-05 -.725E-05 0.223E-03
0.264E+02 -.654E+02 -.452E+03 -.285E+02 0.644E+02 0.451E+03 0.205E+01 0.103E+01 0.913E+00 0.440E-04 0.381E-03 0.818E-03
0.329E+01 -.146E+02 0.509E+03 -.351E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.847E-04 0.221E-03 -.115E-05
0.940E+01 0.290E+01 -.104E+03 -.893E+01 -.339E+01 0.103E+03 -.460E-01 0.273E+00 0.102E+01 -.178E-03 0.583E-04 -.201E-03
0.661E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.764E-01 -.197E-01 0.375E+00 -.679E-04 0.133E-03 0.334E-03
0.245E+01 0.235E+02 -.271E+03 -.211E+01 -.220E+02 0.272E+03 -.311E+00 -.148E+01 -.150E+01 -.736E-05 0.773E-04 0.298E-04
-.408E+01 -.161E+01 0.814E+02 0.415E+01 0.116E+01 -.819E+02 -.335E-01 0.410E+00 0.261E+00 0.658E-04 -.102E-03 -.167E-03
-.652E+01 0.635E+01 0.227E+03 0.652E+01 -.607E+01 -.227E+03 0.704E-01 -.316E+00 0.249E+00 -.977E-05 -.325E-04 0.199E-03
-.463E+02 0.863E+02 -.495E+03 0.434E+02 -.824E+02 0.493E+03 0.289E+01 -.383E+01 0.250E+01 -.177E-04 -.209E-03 0.341E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.302E-04 -.915E-04 0.231E-03
0.935E+00 -.171E+02 -.648E+02 -.168E+01 0.183E+02 0.643E+02 0.486E+00 -.364E+00 0.294E+00 0.774E-04 -.130E-03 -.430E-03
-.126E+01 0.711E+00 0.381E+03 0.129E+01 -.679E+00 -.380E+03 -.295E-01 0.360E-01 -.335E+00 -.283E-04 -.392E-04 0.391E-03
-.120E+02 -.246E+02 -.230E+03 0.147E+02 0.241E+02 0.228E+03 -.267E+01 0.501E+00 0.163E+01 -.107E-04 -.754E-04 -.144E-03
-.256E+01 -.856E+01 0.744E+02 0.238E+01 0.756E+01 -.741E+02 0.120E+00 0.920E+00 -.198E+00 0.772E-04 0.133E-03 -.237E-03
-.254E-01 0.450E+01 0.232E+03 0.402E+00 -.428E+01 -.232E+03 -.305E+00 -.205E+00 0.238E+00 -.469E-04 0.328E-04 0.207E-03
-.395E+02 -.694E+02 -.480E+03 0.350E+02 0.711E+02 0.483E+03 0.447E+01 -.170E+01 -.337E+01 0.476E-04 0.233E-03 0.735E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.139E-04 0.169E-03 0.132E-03
-.338E+01 0.467E+01 -.103E+03 0.233E+01 -.618E+01 0.101E+03 0.143E+01 0.858E+00 0.240E+01 0.881E-04 0.452E-04 -.297E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.365E+00 -.608E-01 -.424E-04 0.132E-03 0.418E-03
-.240E+02 0.126E+02 -.281E+03 0.216E+02 -.137E+02 0.280E+03 0.243E+01 0.112E+01 0.953E+00 0.227E-04 0.674E-04 -.948E-04
-.243E+02 0.223E+02 -.558E+03 0.274E+02 -.216E+02 0.556E+03 -.320E+01 -.627E+00 0.223E+01 -.154E-04 0.105E-03 0.761E-03
-.616E+01 0.643E+02 -.575E+03 0.391E+01 -.633E+02 0.572E+03 0.229E+01 -.974E+00 0.285E+01 0.356E-05 -.211E-03 0.657E-03
0.131E+02 -.117E+02 -.562E+03 -.115E+02 0.139E+02 0.562E+03 -.142E+01 -.228E+01 0.455E+00 -.168E-03 0.296E-03 0.104E-02
0.769E+02 -.486E+02 0.902E+03 -.967E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.958E-04 -.294E-03 -.269E-03
0.520E+02 -.244E+02 -.116E+03 -.623E+02 0.365E+02 0.129E+03 0.103E+02 -.122E+02 -.128E+02 -.240E-03 -.223E-03 -.441E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.250E+00 0.137E-04 -.100E-03 0.494E-03
0.945E+02 0.974E+02 -.345E+03 -.105E+03 -.107E+03 0.326E+03 0.105E+02 0.975E+01 0.190E+02 -.834E-04 -.562E-03 0.294E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.774E-04 -.143E-03 -.379E-03
-.615E+02 -.289E+02 0.698E+02 0.799E+02 0.386E+02 -.788E+02 -.184E+02 -.980E+01 0.895E+01 -.147E-03 -.222E-03 -.575E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.672E-01 -.149E-04 -.113E-03 0.540E-03
0.302E+02 -.269E+02 -.618E+03 -.222E+02 0.140E+02 0.633E+03 -.805E+01 0.129E+02 -.153E+02 -.182E-04 0.314E-03 0.732E-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 -.635E-04 -.285E-05 0.569E-03
0.639E+02 -.113E+02 -.912E+02 -.779E+02 0.853E+01 0.757E+02 0.135E+02 0.206E+01 0.166E+02 0.219E-03 -.806E-04 -.788E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.959E-04 -.980E-04 0.482E-03
0.474E+02 -.936E+02 -.325E+03 -.521E+02 0.112E+03 0.341E+03 0.469E+01 -.180E+02 -.158E+02 -.167E-03 -.114E-03 -.429E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.143E-04 -.944E-04 -.148E-03
0.793E+02 0.867E+02 -.866E+03 -.821E+02 -.708E+02 0.897E+03 0.286E+01 -.159E+02 -.311E+02 0.269E-03 -.599E-03 0.850E-03
-.255E+02 -.454E+02 0.302E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.846E-04 -.224E-03 0.628E-04
-.550E+02 0.108E+03 -.954E+03 0.587E+02 -.116E+03 0.977E+03 -.373E+01 0.730E+01 -.225E+02 0.718E-04 0.271E-05 0.787E-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 0.234E-03 -.317E-03 0.100E-03
0.729E+02 -.459E+02 -.696E+02 -.882E+02 0.551E+02 0.789E+02 0.150E+02 -.897E+01 -.984E+01 -.121E-03 0.229E-03 -.553E-03
0.103E+03 -.248E+00 0.455E+03 -.127E+03 -.122E+01 -.454E+03 0.241E+02 0.151E+01 -.440E+00 0.730E-04 0.130E-03 0.543E-03
-.640E+02 -.157E+02 -.448E+03 0.810E+02 0.431E+01 0.437E+03 -.170E+02 0.114E+02 0.112E+02 -.172E-04 0.584E-03 0.462E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.160E-03 0.376E-03 -.603E-03
-.520E+02 -.408E+02 0.577E+02 0.665E+02 0.513E+02 -.687E+02 -.146E+02 -.104E+02 0.110E+02 -.191E-03 0.209E-03 -.247E-03
-.892E+02 0.392E+01 0.446E+03 0.111E+03 -.565E+01 -.446E+03 -.219E+02 0.170E+01 -.190E+00 -.273E-04 0.535E-04 0.580E-03
-.666E+02 0.779E+02 -.698E+03 0.873E+02 -.853E+02 0.715E+03 -.207E+02 0.740E+01 -.166E+02 -.130E-03 -.168E-03 0.647E-03
0.984E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.248E+01 -.811E-04 0.299E-03 0.507E-03
0.485E+02 0.330E+02 -.145E+03 -.605E+02 -.368E+02 0.128E+03 0.121E+02 0.374E+01 0.173E+02 0.129E-03 0.132E-03 -.290E-03
0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.125E-03 0.153E-03 0.386E-03
0.577E+02 0.158E+02 -.404E+03 -.694E+02 -.142E+02 0.421E+03 0.117E+02 -.162E+01 -.164E+02 -.107E-03 0.140E-03 -.119E-03
-.356E+02 0.762E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.934E+01 0.192E+02 -.132E+02 0.436E-04 0.116E-03 -.201E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.789E-04 0.436E-04 0.215E-03
-.867E+02 -.528E+02 -.958E+03 0.948E+02 0.595E+02 0.983E+03 -.811E+01 -.669E+01 -.252E+02 0.118E-03 0.407E-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 0.155E-04 -.259E-03 -.112E-03
0.530E+02 -.165E+02 -.116E+03 -.661E+02 0.303E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.244E-03 -.254E-03 -.542E-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 0.103E-03 -.836E-04 0.673E-03
-.219E+02 0.108E+03 -.354E+03 0.115E+02 -.122E+03 0.335E+03 0.103E+02 0.141E+02 0.186E+02 0.224E-03 -.426E-03 -.599E-04
-.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.241E-03 -.227E-03 -.150E-03
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.751E-04 -.184E-03 -.553E-03
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.286E-04 -.986E-04 0.353E-03
-.810E+02 -.104E+03 -.499E+03 0.919E+02 0.127E+03 0.493E+03 -.108E+02 -.234E+02 0.615E+01 -.179E-03 -.102E-03 0.488E-03
0.159E+00 0.701E+02 0.696E+03 0.270E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.767E-04 -.645E-04 0.527E-03
0.755E+01 0.630E+02 -.129E+03 -.119E+02 -.793E+02 0.115E+03 0.549E+01 0.159E+02 0.124E+02 -.240E-03 -.274E-03 -.291E-03
0.541E+01 -.822E+02 0.642E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.429E-04 -.154E-03 0.638E-03
-.971E+01 -.144E+03 -.320E+03 0.229E+01 0.165E+03 0.333E+03 0.742E+01 -.210E+02 -.136E+02 0.234E-03 0.174E-04 -.403E-03
-.313E+02 0.591E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.261E-04 -.556E-04 -.281E-04
0.132E+02 0.207E+03 -.910E+03 -.193E+02 -.231E+03 0.926E+03 0.614E+01 0.241E+02 -.157E+02 -.179E-03 -.557E-03 0.898E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.778E-04 -.186E-03 0.875E-04
0.735E+02 0.108E+03 -.100E+04 -.868E+02 -.110E+03 0.103E+04 0.133E+02 0.127E+01 -.298E+02 0.499E-04 -.609E-03 0.131E-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 -.869E-04 -.346E-03 0.219E-03
0.470E+02 -.596E+02 -.111E+03 -.582E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.279E-03 0.235E-03 -.722E-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 0.673E-04 0.809E-04 0.747E-03
-.353E+02 0.549E+01 -.495E+03 0.398E+02 -.209E+02 0.484E+03 -.453E+01 0.154E+02 0.107E+02 -.106E-03 0.468E-03 0.612E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.131E-03 0.371E-03 -.254E-03
-.599E+02 -.360E+02 0.804E+02 0.750E+02 0.480E+02 -.934E+02 -.151E+02 -.119E+02 0.130E+02 0.149E-04 0.172E-03 -.190E-03
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 -.217E-06 0.140E-03 0.435E-03
-.106E+03 0.579E+02 -.652E+03 0.124E+03 -.659E+02 0.659E+03 -.181E+02 0.803E+01 -.779E+01 -.579E-05 -.294E-03 0.293E-03
0.467E+01 0.491E+02 0.701E+03 -.473E+01 -.641E+02 -.705E+03 0.120E+00 0.150E+02 0.389E+01 0.919E-04 0.372E-03 0.410E-03
0.430E+02 0.626E+02 -.179E+03 -.566E+02 -.770E+02 0.163E+03 0.129E+02 0.148E+02 0.173E+02 -.466E-04 0.263E-03 -.476E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.582E-04 0.163E-03 0.499E-03
0.253E+02 0.179E+02 -.389E+03 -.357E+02 -.116E+02 0.402E+03 0.103E+02 -.625E+01 -.124E+02 0.114E-03 0.157E-04 -.211E-03
-.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.749E-04 0.137E-03 -.642E-04
0.345E+02 -.900E+02 -.620E+03 -.442E+02 0.888E+02 0.596E+03 0.967E+01 0.118E+01 0.239E+02 0.748E-04 0.621E-03 0.137E-02
-.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.639E-04 0.946E-04 0.226E-03
0.956E+02 -.136E+03 -.872E+03 -.109E+03 0.150E+03 0.891E+03 0.131E+02 -.136E+02 -.192E+02 -.185E-03 0.596E-03 0.157E-02
-.152E+02 0.914E+02 -.958E+03 0.218E+02 -.963E+02 0.977E+03 -.649E+01 0.499E+01 -.188E+02 -.159E-03 0.850E-04 0.145E-02
0.174E+01 0.145E+02 -.477E+03 -.242E+02 0.536E+01 0.470E+03 0.224E+02 -.199E+02 0.785E+01 0.125E-03 -.379E-03 0.453E-03
-.773E+02 -.157E+03 -.949E+03 0.103E+03 0.149E+03 0.977E+03 -.260E+02 0.758E+01 -.279E+02 -.204E-03 -.140E-03 0.788E-03
-.891E+02 0.966E+01 -.929E+03 0.110E+03 0.218E+02 0.939E+03 -.208E+02 -.314E+02 -.101E+02 -.819E-04 0.785E-04 0.172E-02
0.993E+02 -.154E+03 -.715E+03 -.113E+03 0.178E+03 0.690E+03 0.132E+02 -.242E+02 0.256E+02 0.222E-03 0.484E-03 0.153E-02
-.246E+02 -.338E+02 -.916E+03 -.356E+01 0.457E+02 0.937E+03 0.281E+02 -.118E+02 -.212E+02 -.251E-03 0.365E-03 0.114E-02
0.105E+03 -.102E+03 -.681E+03 -.131E+03 0.120E+03 0.716E+03 0.257E+02 -.179E+02 -.357E+02 -.644E-03 0.435E-03 0.861E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.344E-06 -.472E-04 -.466E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.971E-05 -.374E-04 -.990E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.142E-04 -.187E-04 -.272E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.184E-04 0.632E-04 -.209E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.103E-04 -.194E-04 -.204E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.192E-05 -.657E-04 -.833E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.245E-04 -.161E-04 0.836E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.441E-05 0.676E-04 -.104E-03
-.352E+02 0.373E+02 -.269E+02 0.411E+02 -.401E+02 0.225E+02 -.587E+01 0.281E+01 0.434E+01 -.828E-05 -.536E-04 0.199E-04
0.457E+02 0.544E+02 -.970E+02 -.516E+02 -.590E+02 0.937E+02 0.582E+01 0.462E+01 0.331E+01 -.102E-04 -.108E-03 0.775E-04
0.467E+02 -.765E+02 -.146E+03 -.516E+02 0.831E+02 0.145E+03 0.493E+01 -.666E+01 0.454E+00 -.732E-04 -.275E-04 0.143E-03
-.259E+02 0.753E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.258E+01 0.775E+01 -.577E+00 0.433E-04 -.575E-04 0.273E-03
0.327E+02 -.149E+01 -.202E+03 -.366E+02 -.116E+01 0.209E+03 0.401E+01 0.264E+01 -.674E+01 -.886E-05 0.509E-04 0.377E-03
-.878E+02 0.954E+01 -.164E+03 0.956E+02 -.104E+02 0.167E+03 -.789E+01 0.917E+00 -.227E+01 -.561E-04 0.776E-04 0.122E-03
-.566E+02 0.247E+02 -.123E+03 0.647E+02 -.291E+02 0.124E+03 -.754E+01 0.417E+01 -.666E+00 -.162E-03 0.867E-04 0.118E-03
0.355E+02 -.248E+02 -.546E+02 -.373E+02 0.250E+02 0.468E+02 0.186E+01 -.278E+00 0.797E+01 -.593E-04 0.672E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.190E+02 0.102E+03 -.860E-12 0.195E-12 0.405E-12 0.140E+03 0.190E+02 -.102E+03 -.563E-03 0.791E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017041 0.085622 0.064462
3.65212 1.18156 7.18930 -0.084487 -0.053213 -0.084772
2.94407 0.85222 14.25359 0.007933 0.002552 0.003302
0.98910 3.84707 3.50002 -0.006820 -0.017708 -0.037646
0.92085 3.69558 10.83033 -0.037581 0.527199 -0.572558
3.43530 3.58730 5.34971 -0.010776 0.012295 -0.088353
3.37329 3.35446 12.56110 0.017789 -0.032308 -0.074155
1.26609 6.12413 8.94221 -0.111391 -0.234604 0.227133
3.70954 6.05660 7.17783 -0.030652 0.002582 0.032232
3.23551 5.73238 14.49116 -0.011735 0.036023 0.049735
1.11662 8.70475 3.42756 0.001083 -0.009285 -0.045567
0.87078 8.50959 10.85368 0.422740 -0.213425 -0.018336
3.51474 8.46827 5.34655 -0.019970 -0.031208 -0.097575
3.38771 8.16235 12.63742 0.026266 0.028529 -0.045703
6.09869 1.66134 9.05363 0.033996 -0.039329 -0.231492
8.48284 0.93746 7.21389 0.067261 -0.036524 -0.119715
7.93836 1.18136 14.44849 0.001351 -0.002762 -0.006081
5.82459 3.56938 3.47336 0.043969 -0.007702 -0.018579
5.85726 4.11193 10.79327 -0.259615 0.855114 -0.186591
8.26296 3.36034 5.36980 0.008840 0.067636 -0.093034
8.18697 3.43648 12.55416 0.007081 0.021940 -0.000246
6.17059 6.58832 9.01652 -0.061083 -0.082581 0.102735
8.54518 5.86533 7.14066 0.071238 0.014399 0.009847
7.97006 6.38057 15.21838 -0.014380 0.002206 0.035889
5.89578 8.44666 3.45139 0.049481 -0.009039 -0.001919
5.76001 8.98597 10.84576 0.380411 -0.650949 0.559605
8.36136 8.25931 5.29831 0.010733 0.003954 -0.112284
8.21591 8.33515 12.75295 0.012682 -0.026085 0.036586
9.40701 3.75765 15.25777 -0.027513 0.043614 0.006099
5.29393 2.10366 15.16826 0.036368 0.007134 0.019472
5.51102 5.01436 16.24557 0.233754 -0.105814 0.091167
0.70693 0.14143 2.41478 -0.016887 -0.015420 0.023530
0.80354 0.27316 10.26625 -0.109376 -0.016476 -0.020912
2.94701 2.33916 6.28181 0.005220 0.006665 0.038199
2.90136 1.80832 12.92450 -0.019143 0.004997 -0.004605
1.51405 2.61122 2.51433 0.000514 0.037808 0.012764
1.53129 2.68814 9.71572 -0.029797 -0.171108 -0.064339
4.08418 4.76374 6.26957 0.020805 -0.067589 -0.004134
3.51836 4.23777 13.93390 -0.003023 0.009939 0.001547
4.54227 3.00340 4.30632 0.031735 -0.020610 0.013592
4.37915 3.64663 11.25426 -0.505588 -0.668740 1.178431
2.17960 4.23687 4.54798 -0.037078 0.019821 0.022599
1.95102 3.96726 12.01953 0.016291 0.007609 0.011433
2.61443 0.67776 8.34077 0.024978 -0.005617 -0.011356
1.47883 0.66494 14.93943 -0.012072 -0.002568 -0.006348
0.14594 1.40314 7.86828 -0.034721 0.025828 -0.018803
8.74132 2.23420 15.43059 0.003157 -0.008531 0.010030
0.50429 5.06347 2.56386 -0.008673 -0.017873 0.024930
0.70026 5.12930 10.09721 -0.297131 0.178718 -0.492429
3.01379 7.22496 6.27768 -0.012985 0.049746 -0.005711
3.73205 6.70797 13.26934 0.032204 -0.002930 -0.000822
1.62502 7.42434 2.49227 0.003245 0.007087 0.025403
1.41301 7.57706 9.64875 -0.041717 0.136427 0.032376
4.11910 9.66193 6.27926 0.020783 -0.023001 0.027589
3.68226 9.21011 13.84516 0.000900 0.011931 0.008445
4.65353 7.88023 4.34164 0.014557 0.004309 0.033995
4.29534 8.47306 11.32413 0.114834 -0.092233 0.061394
2.28489 9.10392 4.49575 -0.011241 0.025548 0.036759
1.83884 8.38731 12.16755 -0.010834 -0.049133 -0.019725
2.70938 5.61923 8.39061 0.067657 0.019691 -0.068637
0.28934 6.25201 7.65414 -0.015425 0.065487 -0.079369
8.93493 5.20175 15.92876 0.027001 -0.019444 -0.006062
5.44646 9.61874 2.44216 0.012276 -0.011264 0.015756
5.61774 0.77526 10.33697 0.068703 -0.057535 0.257758
7.97477 1.89250 6.00260 -0.025633 0.022966 0.043359
7.66017 1.95763 13.02946 0.005364 0.006031 0.005625
6.34807 2.30089 2.53032 -0.009586 0.026591 0.008494
6.42912 3.15709 9.60395 0.086111 -0.053967 0.201682
8.57548 4.32833 6.63677 -0.010550 -0.086662 -0.030309
9.02466 4.16095 13.72259 0.022082 -0.009449 -0.013609
9.51132 3.20221 4.34874 0.051636 -0.032580 0.005847
9.23204 3.17467 11.40587 1.096317 -0.331395 -1.729645
6.98899 3.94268 4.55149 -0.043758 0.012848 0.016805
6.89343 4.23883 12.04725 0.006666 0.001351 0.001342
7.40348 0.94330 8.42361 -0.097684 0.025225 0.086806
6.50633 0.96077 15.23297 -0.003707 -0.022049 -0.023985
4.96210 1.80524 7.91040 0.077852 0.017956 0.096305
3.83234 1.48131 15.49350 -0.019521 0.004027 -0.037575
5.40975 4.75821 2.47045 -0.008046 -0.002718 -0.006400
5.73783 5.63544 10.25661 -0.195189 0.062734 -0.331139
8.05979 6.77225 5.88408 -0.032294 0.039985 0.009812
8.22498 6.99071 13.69885 0.036846 0.021261 -0.018603
6.38818 7.16377 2.51243 0.008876 0.018289 0.015631
6.32809 8.08806 9.62085 -0.012467 0.128828 -0.045378
8.67768 9.19784 6.59030 0.012576 -0.020862 0.023979
8.64806 9.53038 13.90682 0.016725 -0.001865 -0.012918
9.60864 8.12604 4.27782 0.059819 -0.026750 0.025235
9.13650 8.06737 11.37972 -0.656726 0.467060 1.596905
7.09137 8.85605 4.48321 -0.050175 0.036828 0.004833
6.76762 8.82108 12.15889 -0.000870 0.004491 -0.004483
7.57319 6.05444 8.42243 -0.024400 -0.005179 0.000368
6.51517 5.65361 15.12684 -0.025730 -0.028741 -0.075157
5.07830 6.63346 7.82361 0.012327 0.022578 -0.041507
4.07656 5.72001 15.92558 -0.224692 0.063314 -0.161751
5.56666 3.37308 16.13454 0.030427 0.069076 -0.042947
5.25128 2.54024 13.57310 -0.030309 -0.036282 -0.029017
8.05833 7.55920 16.35213 -0.009271 -0.021535 -0.027796
1.18246 3.57536 15.79700 0.016151 0.011107 -0.004089
1.72683 6.26395 14.80861 -0.020046 0.018653 0.054731
5.94086 5.37358 17.79034 -0.072811 0.082555 -0.112986
3.54679 6.75763 18.71714 -0.740615 0.423432 0.032340
1.01464 1.08523 2.51103 0.002893 -0.016165 -0.013716
1.95568 2.89529 1.69761 0.007176 -0.015340 -0.005619
0.94436 5.95778 2.56480 0.010570 0.012222 -0.012186
2.05618 7.67303 1.65822 -0.000132 -0.016233 0.000761
5.78160 0.81113 2.52924 0.002154 -0.015142 -0.027923
6.72430 2.56641 1.67514 0.000140 -0.011974 0.003399
5.78424 5.68039 2.53562 0.012894 0.019811 -0.011112
6.77779 7.41649 1.65929 0.003865 -0.018544 0.004284
6.00016 2.17731 13.04936 0.021779 -0.016214 -0.041621
0.79334 0.10990 14.51851 -0.011211 -0.002263 0.000160
7.47132 8.32919 16.26771 0.011784 -0.026182 -0.000468
1.46989 2.64185 15.85185 0.015191 -0.021955 0.006000
1.27548 5.93660 15.60714 0.080256 -0.008735 0.042957
6.87682 5.25298 18.02913 -0.116455 0.039155 0.017555
4.38654 6.28927 18.76491 0.577994 -0.289285 -0.033393
3.34836 6.77811 17.76178 0.082221 -0.040111 0.153175
-----------------------------------------------------------------------------------
total drift: 0.093162 0.030158 -0.006400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2060669369 eV
energy without entropy= -847.2176627801 energy(sigma->0) = -847.20993222
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
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 0.623 0.967 0.490 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
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 0.944 0.469 2.031
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 1.941
29 0.624 0.959 0.477 2.060
30 0.628 0.975 0.492 2.095
31 0.625 0.970 0.491 2.085
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 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 2.971 0.006 4.216
95 1.233 2.988 0.005 4.226
96 1.244 2.987 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.010 4.216
100 1.240 2.962 0.010 4.212
101 1.248 2.943 0.016 4.207
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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.159 0.006 0.000 0.165
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 1070.437
User time (sec): 902.873
System time (sec): 167.564
Elapsed time (sec): 1072.926
Maximum memory used (kb): 944256.
Average memory used (kb): N/A
Minor page faults: 280101
Major page faults: 0
Voluntary context switches: 24081