./iterations/neb0_image01_iter32_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 06:13:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.694- 92 1.63 94 1.64 95 1.64 100 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 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 0.382 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 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.861 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.64 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.632- 114 0.97 10 1.63
100 0.610 0.550 0.760- 115 0.97 31 1.64
101 0.362 0.695 0.799- 116 0.98 117 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.707 0.539 0.770- 100 0.97
116 0.449 0.645 0.801- 101 0.98
117 0.343 0.696 0.758- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302310550 0.087545140 0.608506440
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346105740 0.344197080 0.536017870
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332017140 0.588373900 0.618652430
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347366740 0.838100760 0.539298210
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814528150 0.121088800 0.616749320
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840114630 0.352516610 0.535869790
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817603370 0.654969500 0.649721750
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843025600 0.855090960 0.544404200
0.965208310 0.385792970 0.651299170
0.543292870 0.216268270 0.647661870
0.565764280 0.514616200 0.693819990
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297840300 0.185676120 0.551744700
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360721650 0.434930350 0.594753840
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200169070 0.407129500 0.513047650
0.268303470 0.069554680 0.356021960
0.151932540 0.068079360 0.637802070
0.014977020 0.143995640 0.335854020
0.897275240 0.229063730 0.658635440
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.381757920 0.688113600 0.566030250
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377940690 0.945177180 0.591002880
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188367790 0.861430310 0.519395380
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916516930 0.533766730 0.679898300
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786014370 0.200744600 0.556159050
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925969530 0.426836900 0.585741490
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707377240 0.434954130 0.514258160
0.759774050 0.096805540 0.359557990
0.667570530 0.098942390 0.650298560
0.509230030 0.185260820 0.337651730
0.393295430 0.152038490 0.661366150
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843374160 0.717391380 0.584771230
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887384900 0.977776180 0.593610990
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694432300 0.905243930 0.519008660
0.777189760 0.621330640 0.359507640
0.668221550 0.580870220 0.646011670
0.521155360 0.680751250 0.333947090
0.418202770 0.587261180 0.679767820
0.570489120 0.346707260 0.688812940
0.538946380 0.261101480 0.579575910
0.826941390 0.775889650 0.697934930
0.121281180 0.367078010 0.674356960
0.176436660 0.642019590 0.631568990
0.610484270 0.550015080 0.759902370
0.361892970 0.694928080 0.799376680
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
0.615529350 0.223487970 0.557144650
0.081665450 0.011199170 0.619728370
0.766583980 0.854705090 0.694316380
0.150814500 0.271191600 0.676662840
0.130235730 0.609424200 0.665827740
0.706773230 0.538811860 0.769919660
0.449320510 0.645492400 0.800620070
0.342880590 0.695914010 0.758021570
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
0.30231055 0.08754514 0.60850644
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34610574 0.34419708 0.53601787
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33201714 0.58837390 0.61865243
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34736674 0.83810076 0.53929821
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81452815 0.12108880 0.61674932
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84011463 0.35251661 0.53586979
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81760337 0.65496950 0.64972175
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84302560 0.85509096 0.54440420
0.96520831 0.38579297 0.65129917
0.54329287 0.21626827 0.64766187
0.56576428 0.51461620 0.69381999
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29784030 0.18567612 0.55174470
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36072165 0.43493035 0.59475384
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20016907 0.40712950 0.51304765
0.26830347 0.06955468 0.35602196
0.15193254 0.06807936 0.63780207
0.01497702 0.14399564 0.33585402
0.89727524 0.22906373 0.65863544
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38175792 0.68811360 0.56603025
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37794069 0.94517718 0.59100288
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18836779 0.86143031 0.51939538
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91651693 0.53376673 0.67989830
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78601437 0.20074460 0.55615905
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92596953 0.42683690 0.58574149
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70737724 0.43495413 0.51425816
0.75977405 0.09680554 0.35955799
0.66757053 0.09894239 0.65029856
0.50923003 0.18526082 0.33765173
0.39329543 0.15203849 0.66136615
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84337416 0.71739138 0.58477123
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88738490 0.97777618 0.59361099
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69443230 0.90524393 0.51900866
0.77718976 0.62133064 0.35950764
0.66822155 0.58087022 0.64601167
0.52115536 0.68075125 0.33394709
0.41820277 0.58726118 0.67976782
0.57048912 0.34670726 0.68881294
0.53894638 0.26110148 0.57957591
0.82694139 0.77588965 0.69793493
0.12128118 0.36707801 0.67435696
0.17643666 0.64201959 0.63156899
0.61048427 0.55001508 0.75990237
0.36189297 0.69492808 0.79937668
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
0.61552935 0.22348797 0.55714465
0.08166545 0.01119917 0.61972837
0.76658398 0.85470509 0.69431638
0.15081450 0.27119160 0.67666284
0.13023573 0.60942420 0.66582774
0.70677323 0.53881186 0.76991966
0.44932051 0.64549240 0.80062007
0.34288059 0.69591401 0.75802157
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94581074 0.85306786 14.25589415
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37256508 3.35396649 12.55765513
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23528126 5.73330356 14.49359116
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38485267 8.16672200 12.63450589
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93702294 1.17992802 14.44900571
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18634579 3.43503465 12.55418596
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96698887 6.38223240 15.22147325
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21471121 8.33227994 12.75412739
9.40529864 3.75929015 15.25842854
5.29401958 2.10738723 15.17321504
5.51298819 5.01458493 16.25459270
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90225119 1.80928753 12.92609827
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51498719 4.23810051 13.93370264
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95051147 3.96720013 12.01951617
2.61443487 0.67776306 8.34076855
1.48047929 0.66338707 14.94222280
0.14594088 1.40313959 7.86828051
8.74333707 2.23207029 15.43030032
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71997134 6.70519911 13.26077557
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68277502 9.21010890 13.84582635
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83551602 8.39405260 12.16822876
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93083425 5.20119382 15.92843980
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65917555 1.95611962 13.02951625
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02294341 4.15923534 13.72256419
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89291019 4.23833223 12.04787561
7.40348147 0.94330416 8.42360953
6.50502087 0.96412631 15.23498657
4.96210037 1.80524071 7.91039668
3.83239652 1.48151170 15.49427453
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21810769 6.99049117 13.69983325
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64696243 9.52776399 13.90692832
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76677055 8.82098653 12.15916880
7.57318572 6.05444458 8.42242995
6.51136461 5.66018530 15.13455468
5.07830460 6.63345802 7.82360556
4.07510162 5.72246086 15.92538296
5.55902854 3.37842649 16.13728914
5.25166599 2.54425637 13.57811896
8.05798153 7.56051703 16.35099620
1.18180263 3.57692559 15.79861906
1.71925527 6.25604433 14.79619620
5.94875408 5.35952294 17.80274956
3.52640091 6.77160159 18.72754106
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99791496 2.17773830 13.05260657
0.79577428 0.10912830 14.51879794
7.46983961 8.32851990 16.26622197
1.46958475 2.64257773 15.85264048
1.26905863 5.93842442 15.59879923
6.88702452 5.25035518 18.03743142
4.37832283 6.28988450 18.75667080
3.34113819 6.78120881 17.75868678
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1353 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4230947E+04 (-0.2386296E+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 = 45836.89873085
-Hartree energ DENC = -75943.05259524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76156005
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01023782
eigenvalues EBANDS = -1935.71060611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.94676813 eV
energy without entropy = 4230.95700595 energy(sigma->0) = 4230.95018074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661734E+04 (-0.4558624E+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 = 45836.89873085
-Hartree energ DENC = -75943.05259524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76156005
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01597250
eigenvalues EBANDS = -6597.47090289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.78731834 eV
energy without entropy = -430.80329084 energy(sigma->0) = -430.79264250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126765E+03 (-0.5104719E+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 = 45836.89873085
-Hartree energ DENC = -75943.05259524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76156005
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176222
eigenvalues EBANDS = -7110.14323865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46386437 eV
energy without entropy = -943.47562659 energy(sigma->0) = -943.46778511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221039E+02 (-0.1216489E+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 = 45836.89873085
-Hartree energ DENC = -75943.05259524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76156005
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173202
eigenvalues EBANDS = -7122.35360013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67425606 eV
energy without entropy = -955.68598807 energy(sigma->0) = -955.67816673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4017188E+00 (-0.4011798E+00)
number of electron 559.9999817 magnetization
augmentation part 51.8846030 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81187E+01
rms(prec ) = 0.84360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -75943.05259524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76156005
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172643
eigenvalues EBANDS = -7122.75531335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.07597486 eV
energy without entropy = -956.08770129 energy(sigma->0) = -956.07988367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080589E+03 (-0.4711130E+02)
number of electron 559.9999855 magnetization
augmentation part 42.2391414 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77248.11553012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73705581
PAW double counting = 45912.53526441 -45515.89817010
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5769.90320416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.01708651 eV
energy without entropy = -848.02868232 energy(sigma->0) = -848.02095178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4620872E+00 (-0.1438062E+01)
number of electron 559.9999857 magnetization
augmentation part 41.5616757 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77456.05519920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87703329
PAW double counting = 65565.33488861 -65168.36091360
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.97830605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55499927 eV
energy without entropy = -847.56659511 energy(sigma->0) = -847.55886455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3355561E+00 (-0.9616164E-01)
number of electron 559.9999856 magnetization
augmentation part 41.7749146 magnetization
Broyden mixing:
rms(total) = 0.59237E+00 rms(broyden)= 0.59235E+00
rms(prec ) = 0.60962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0863 1.0863 2.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77553.19132560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85740346
PAW double counting = 75623.85073341 -75226.93122080
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.43253135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21944320 eV
energy without entropy = -847.23103904 energy(sigma->0) = -847.22330848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4442481E-01 (-0.4111423E-01)
number of electron 559.9999856 magnetization
augmentation part 41.6999566 magnetization
Broyden mixing:
rms(total) = 0.85714E-01 rms(broyden)= 0.85669E-01
rms(prec ) = 0.96200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5224 1.0367 1.0367 1.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77677.14312272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76211620
PAW double counting = 83451.14085501 -83054.79444743
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.76791712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17501839 eV
energy without entropy = -847.18661423 energy(sigma->0) = -847.17888367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6698175E-02 (-0.7059086E-02)
number of electron 559.9999856 magnetization
augmentation part 41.6571921 magnetization
Broyden mixing:
rms(total) = 0.59179E-01 rms(broyden)= 0.59150E-01
rms(prec ) = 0.67329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.5556 1.6609 1.0257 1.0257 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77700.34137363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32028835
PAW double counting = 83024.92521195 -82628.54264337
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.17069755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18171656 eV
energy without entropy = -847.19331240 energy(sigma->0) = -847.18558184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6989842E-04 (-0.6459886E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6705294 magnetization
Broyden mixing:
rms(total) = 0.33321E-01 rms(broyden)= 0.33318E-01
rms(prec ) = 0.42109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
2.5030 2.2595 1.0305 1.0305 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77711.05605896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42431357
PAW double counting = 82810.75666931 -82414.29234021
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.64172806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18164667 eV
energy without entropy = -847.19324251 energy(sigma->0) = -847.18551195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1509795E-02 (-0.6970560E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6710920 magnetization
Broyden mixing:
rms(total) = 0.11639E-01 rms(broyden)= 0.11627E-01
rms(prec ) = 0.20654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9600 2.5199 1.1490 1.1490 0.9065 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77728.03186735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56480661
PAW double counting = 82487.62848274 -82091.09705611
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.87502003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18315646 eV
energy without entropy = -847.19475230 energy(sigma->0) = -847.18702174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3382202E-02 (-0.4358829E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6762221 magnetization
Broyden mixing:
rms(total) = 0.13402E-01 rms(broyden)= 0.13396E-01
rms(prec ) = 0.17480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1302 2.5407 1.1459 1.1459 1.1476 1.1476 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77740.55275326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63538050
PAW double counting = 82391.65976803 -81995.08045259
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.47597903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18653866 eV
energy without entropy = -847.19813450 energy(sigma->0) = -847.19040394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3895458E-02 (-0.2776401E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6754868 magnetization
Broyden mixing:
rms(total) = 0.93725E-02 rms(broyden)= 0.93642E-02
rms(prec ) = 0.12229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
3.4985 2.4472 2.2104 1.1444 1.1444 0.8988 1.0330 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77747.67985780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66113145
PAW double counting = 82439.94221883 -82043.36310638
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.37831790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19043412 eV
energy without entropy = -847.20202996 energy(sigma->0) = -847.19429940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4858633E-02 (-0.1246965E-03)
number of electron 559.9999856 magnetization
augmentation part 41.6734002 magnetization
Broyden mixing:
rms(total) = 0.37031E-02 rms(broyden)= 0.36969E-02
rms(prec ) = 0.54367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
4.8306 2.7723 2.4850 1.0809 1.0809 1.0848 1.0848 0.9268 0.9268 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77756.31565458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69625215
PAW double counting = 82539.34005918 -82142.76880008
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.77464711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19529275 eV
energy without entropy = -847.20688859 energy(sigma->0) = -847.19915803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2167837E-02 (-0.3967579E-04)
number of electron 559.9999856 magnetization
augmentation part 41.6721969 magnetization
Broyden mixing:
rms(total) = 0.37035E-02 rms(broyden)= 0.37022E-02
rms(prec ) = 0.43600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3339 2.8285 2.4690 1.0252 1.0252 1.2040 1.0246 1.0246 1.1184 0.9543
0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77760.33891972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70040802
PAW double counting = 82554.26386290 -82157.69649599
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.75381350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19746059 eV
energy without entropy = -847.20905643 energy(sigma->0) = -847.20132587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1034416E-02 (-0.2092932E-04)
number of electron 559.9999856 magnetization
augmentation part 41.6724033 magnetization
Broyden mixing:
rms(total) = 0.25626E-02 rms(broyden)= 0.25609E-02
rms(prec ) = 0.30248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
5.6448 2.8287 2.4579 1.3267 1.3267 1.2705 1.0548 1.0548 0.8734 0.8734
0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77761.40603759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69524187
PAW double counting = 82538.81032456 -82142.24365692
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.68186461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19849501 eV
energy without entropy = -847.21009085 energy(sigma->0) = -847.20236029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7042875E-03 (-0.2767577E-05)
number of electron 559.9999856 magnetization
augmentation part 41.6726411 magnetization
Broyden mixing:
rms(total) = 0.13636E-02 rms(broyden)= 0.13633E-02
rms(prec ) = 0.17330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.8945 3.2454 2.5260 2.4942 0.9664 0.9664 1.1744 1.1744 0.8654 1.0489
1.0489 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77762.07683484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69236235
PAW double counting = 82528.48791221 -82131.92215915
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.00797755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19919929 eV
energy without entropy = -847.21079514 energy(sigma->0) = -847.20306457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5614348E-03 (-0.4219088E-05)
number of electron 559.9999856 magnetization
augmentation part 41.6729724 magnetization
Broyden mixing:
rms(total) = 0.72707E-03 rms(broyden)= 0.72628E-03
rms(prec ) = 0.86896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
7.0987 3.4053 2.6066 2.4826 1.2355 1.2355 0.9843 0.9843 1.0263 1.0263
0.8677 0.8677 1.0847 1.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77762.79818225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68970119
PAW double counting = 82521.01738428 -82124.45250201
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.28365963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19976073 eV
energy without entropy = -847.21135657 energy(sigma->0) = -847.20362601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.8948645E-04 (-0.3125047E-05)
number of electron 559.9999856 magnetization
augmentation part 41.6727051 magnetization
Broyden mixing:
rms(total) = 0.67448E-03 rms(broyden)= 0.67334E-03
rms(prec ) = 0.75175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
7.3298 3.5246 2.7987 2.4777 1.2562 1.2562 0.9797 0.9797 1.1229 1.1229
0.9248 0.9248 0.9475 0.8087 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77762.92820703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69246479
PAW double counting = 82522.80705568 -82126.24187769
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.15678365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19985022 eV
energy without entropy = -847.21144606 energy(sigma->0) = -847.20371550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3501835E-04 (-0.3264106E-06)
number of electron 559.9999856 magnetization
augmentation part 41.6728440 magnetization
Broyden mixing:
rms(total) = 0.58128E-03 rms(broyden)= 0.58124E-03
rms(prec ) = 0.63101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
7.4137 3.7413 2.8069 2.4453 1.6371 1.2400 1.2400 1.0527 1.0527 0.8634
0.8968 0.8968 0.9796 0.9796 0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77762.97318390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69221572
PAW double counting = 82522.14673095 -82125.58049101
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.11265468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19988523 eV
energy without entropy = -847.21148107 energy(sigma->0) = -847.20375051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2104261E-04 (-0.2149051E-06)
number of electron 559.9999856 magnetization
augmentation part 41.6728881 magnetization
Broyden mixing:
rms(total) = 0.26456E-03 rms(broyden)= 0.26444E-03
rms(prec ) = 0.30069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
7.7960 4.6665 2.9240 2.4992 2.2155 0.9824 0.9824 1.2351 1.2351 0.9786
0.9786 1.0136 1.0136 1.0272 1.0272 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77763.01575271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69272663
PAW double counting = 82524.41638363 -82127.84956442
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.07119709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19990628 eV
energy without entropy = -847.21150212 energy(sigma->0) = -847.20377156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8918774E-05 (-0.1643157E-06)
number of electron 559.9999856 magnetization
augmentation part 41.6728881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45836.89873085
-Hartree energ DENC = -77763.07736702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69344068
PAW double counting = 82524.87106498 -82128.30398884
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.01056269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19991520 eV
energy without entropy = -847.21151104 energy(sigma->0) = -847.20378048
--------------------------------------------------------------------------------------------------------
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 -90.3052 2 -90.2970 3 -90.2461 4 -89.9458 5 -90.0605
6 -90.2154 7 -90.4228 8 -90.1768 9 -90.2373 10 -90.2305
11 -89.9166 12 -90.4379 13 -90.2022 14 -90.3725 15 -90.4575
16 -90.2778 17 -91.1986 18 -89.9621 19 -90.4005 20 -90.1868
21 -90.4737 22 -90.2413 23 -90.1680 24 -90.6600 25 -89.9395
26 -90.5860 27 -90.1802 28 -91.1979 29 -90.7924 30 -90.7038
31 -90.5365 32 -75.4307 33 -76.3115 34 -76.1472 35 -76.0025
36 -76.4462 37 -76.1203 38 -76.1387 39 -75.9331 40 -76.0551
41 -76.2425 42 -76.0628 43 -75.7045 44 -76.1937 45 -76.3130
46 -76.1933 47 -76.7508 48 -75.4603 49 -75.9655 50 -76.0978
51 -76.1740 52 -76.4104 53 -76.2088 54 -76.1552 55 -76.2207
56 -76.0419 57 -76.3531 58 -76.0417 59 -76.3676 60 -76.1155
61 -76.0676 62 -76.5258 63 -75.4628 64 -76.5177 65 -76.1292
66 -76.9407 67 -76.5017 68 -76.4317 69 -76.1123 70 -76.6027
71 -76.0651 72 -76.3713 73 -76.0503 74 -76.5478 75 -76.2720
76 -76.8013 77 -76.2892 78 -76.4030 79 -75.4898 80 -76.1114
81 -76.0832 82 -76.5285 83 -76.4824 84 -76.2453 85 -76.1555
86 -76.9497 87 -76.0400 88 -76.5352 89 -76.0319 90 -76.4923
91 -76.1763 92 -76.3094 93 -76.1864 94 -76.3593 95 -76.6287
96 -76.5978 97 -76.3095 98 -76.3982 99 -76.0571 100 -76.4505
101 -74.7292 102 -38.9185 103 -40.6551 104 -38.9539 105 -40.6029
106 -38.9361 107 -40.7073 108 -38.9651 109 -40.6845 110 -40.5016
111 -40.3215 112 -40.5828 113 -40.2856 114 -40.1796 115 -40.6821
116 -38.6042 117 -38.6267
E-fermi : -1.2264 XC(G=0): -6.1514 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4515 2.00000
2 -21.8810 2.00000
3 -21.8689 2.00000
4 -21.7423 2.00000
5 -21.6407 2.00000
6 -21.6148 2.00000
7 -21.5628 2.00000
8 -21.4774 2.00000
9 -21.4545 2.00000
10 -21.4073 2.00000
11 -21.3833 2.00000
12 -21.3587 2.00000
13 -21.2991 2.00000
14 -21.2399 2.00000
15 -21.1299 2.00000
16 -21.1028 2.00000
17 -21.0983 2.00000
18 -21.0799 2.00000
19 -21.0447 2.00000
20 -21.0168 2.00000
21 -20.9546 2.00000
22 -20.8852 2.00000
23 -20.8731 2.00000
24 -20.7838 2.00000
25 -20.7720 2.00000
26 -20.7361 2.00000
27 -20.6403 2.00000
28 -20.5744 2.00000
29 -20.5465 2.00000
30 -20.5079 2.00000
31 -20.4674 2.00000
32 -20.4153 2.00000
33 -20.3967 2.00000
34 -20.3690 2.00000
35 -20.3404 2.00000
36 -20.3259 2.00000
37 -20.3069 2.00000
38 -20.2617 2.00000
39 -20.2058 2.00000
40 -20.1622 2.00000
41 -20.1454 2.00000
42 -20.1313 2.00000
43 -20.1262 2.00000
44 -20.0756 2.00000
45 -20.0654 2.00000
46 -20.0283 2.00000
47 -20.0027 2.00000
48 -19.9766 2.00000
49 -19.9584 2.00000
50 -19.9467 2.00000
51 -19.9305 2.00000
52 -19.9031 2.00000
53 -19.8840 2.00000
54 -19.8570 2.00000
55 -19.8502 2.00000
56 -19.8100 2.00000
57 -19.8033 2.00000
58 -19.7762 2.00000
59 -19.7613 2.00000
60 -19.7340 2.00000
61 -19.7273 2.00000
62 -19.6897 2.00000
63 -19.6781 2.00000
64 -19.6759 2.00000
65 -19.6534 2.00000
66 -19.6466 2.00000
67 -19.5706 2.00000
68 -19.5390 2.00000
69 -19.5000 2.00000
70 -19.3470 2.00000
71 -11.7185 2.00000
72 -11.2933 2.00000
73 -11.1726 2.00000
74 -10.9872 2.00000
75 -10.9383 2.00000
76 -10.9104 2.00000
77 -10.8844 2.00000
78 -10.7774 2.00000
79 -10.7664 2.00000
80 -10.7384 2.00000
81 -10.4997 2.00000
82 -10.1089 2.00000
83 -10.0018 2.00000
84 -9.9848 2.00000
85 -9.9665 2.00000
86 -9.9494 2.00000
87 -9.9354 2.00000
88 -9.8750 2.00000
89 -9.8605 2.00000
90 -9.7250 2.00000
91 -9.6505 2.00000
92 -9.5361 2.00000
93 -9.1528 2.00000
94 -9.0770 2.00000
95 -8.9666 2.00000
96 -8.9332 2.00000
97 -8.8624 2.00000
98 -8.8333 2.00000
99 -8.8143 2.00000
100 -8.7475 2.00000
101 -8.7256 2.00000
102 -8.6478 2.00000
103 -8.5933 2.00000
104 -8.5180 2.00000
105 -8.4702 2.00000
106 -8.3933 2.00000
107 -8.3058 2.00000
108 -8.2396 2.00000
109 -8.1637 2.00000
110 -8.1267 2.00000
111 -8.1140 2.00000
112 -8.0377 2.00000
113 -8.0210 2.00000
114 -7.9900 2.00000
115 -7.9791 2.00000
116 -7.9659 2.00000
117 -7.9424 2.00000
118 -7.9198 2.00000
119 -7.8879 2.00000
120 -7.8814 2.00000
121 -7.8677 2.00000
122 -7.8371 2.00000
123 -7.8105 2.00000
124 -7.7795 2.00000
125 -7.7285 2.00000
126 -7.6928 2.00000
127 -7.6773 2.00000
128 -7.6360 2.00000
129 -7.6005 2.00000
130 -7.5448 2.00000
131 -7.5292 2.00000
132 -7.4787 2.00000
133 -7.4703 2.00000
134 -7.4400 2.00000
135 -7.4184 2.00000
136 -7.3649 2.00000
137 -7.2735 2.00000
138 -7.2488 2.00000
139 -7.1688 2.00000
140 -7.0860 2.00000
141 -6.9491 2.00000
142 -6.6730 2.00000
143 -6.2455 2.00000
144 -6.0208 2.00000
145 -5.9653 2.00000
146 -5.8124 2.00000
147 -5.7466 2.00000
148 -5.7461 2.00000
149 -5.6887 2.00000
150 -5.6636 2.00000
151 -5.6240 2.00000
152 -5.6151 2.00000
153 -5.5615 2.00000
154 -5.5214 2.00000
155 -5.5030 2.00000
156 -5.4706 2.00000
157 -5.4495 2.00000
158 -5.4396 2.00000
159 -5.3963 2.00000
160 -5.3873 2.00000
161 -5.3780 2.00000
162 -5.3625 2.00000
163 -5.3497 2.00000
164 -5.3115 2.00000
165 -5.2434 2.00000
166 -5.2378 2.00000
167 -5.2060 2.00000
168 -5.1760 2.00000
169 -5.1009 2.00000
170 -5.0629 2.00000
171 -5.0493 2.00000
172 -5.0341 2.00000
173 -5.0172 2.00000
174 -4.9956 2.00000
175 -4.9818 2.00000
176 -4.9403 2.00000
177 -4.9151 2.00000
178 -4.9002 2.00000
179 -4.8651 2.00000
180 -4.8541 2.00000
181 -4.8344 2.00000
182 -4.8230 2.00000
183 -4.8057 2.00000
184 -4.7947 2.00000
185 -4.7373 2.00000
186 -4.7261 2.00000
187 -4.7013 2.00000
188 -4.6958 2.00000
189 -4.6833 2.00000
190 -4.6712 2.00000
191 -4.6330 2.00000
192 -4.6040 2.00000
193 -4.5815 2.00000
194 -4.5785 2.00000
195 -4.5331 2.00000
196 -4.5073 2.00000
197 -4.4954 2.00000
198 -4.4596 2.00000
199 -4.4416 2.00000
200 -4.4302 2.00000
201 -4.3956 2.00000
202 -4.3871 2.00000
203 -4.3521 2.00000
204 -4.3336 2.00000
205 -4.3172 2.00000
206 -4.2906 2.00000
207 -4.2786 2.00000
208 -4.2521 2.00000
209 -4.2424 2.00000
210 -4.2145 2.00000
211 -4.1876 2.00000
212 -4.1630 2.00000
213 -4.1337 2.00000
214 -4.1055 2.00000
215 -4.0785 2.00000
216 -4.0479 2.00000
217 -4.0198 2.00000
218 -3.9725 2.00000
219 -3.9683 2.00000
220 -3.9384 2.00000
221 -3.9110 2.00000
222 -3.9014 2.00000
223 -3.8614 2.00000
224 -3.8562 2.00000
225 -3.8434 2.00000
226 -3.8214 2.00000
227 -3.8023 2.00000
228 -3.7774 2.00000
229 -3.7414 2.00000
230 -3.7302 2.00000
231 -3.7076 2.00000
232 -3.6944 2.00000
233 -3.6670 2.00000
234 -3.6525 2.00000
235 -3.6061 2.00000
236 -3.6006 2.00000
237 -3.5711 2.00000
238 -3.5574 2.00000
239 -3.5371 2.00000
240 -3.4945 2.00000
241 -3.4735 2.00000
242 -3.4603 2.00000
243 -3.4320 2.00000
244 -3.4169 2.00000
245 -3.3919 2.00000
246 -3.3808 2.00000
247 -3.3445 2.00000
248 -3.3348 2.00000
249 -3.3093 2.00000
250 -3.2986 2.00000
251 -3.2745 2.00000
252 -3.2557 2.00000
253 -3.2378 2.00000
254 -3.2152 2.00000
255 -3.1955 2.00000
256 -3.1703 2.00000
257 -3.1498 2.00000
258 -3.1319 2.00000
259 -3.0986 2.00000
260 -3.0780 2.00000
261 -3.0747 2.00000
262 -3.0518 2.00000
263 -3.0280 2.00000
264 -3.0077 2.00000
265 -2.9968 2.00000
266 -2.9804 2.00000
267 -2.9650 2.00000
268 -2.9446 2.00000
269 -2.8665 2.00000
270 -2.8393 2.00000
271 -2.8042 2.00000
272 -2.7451 2.00000
273 -2.7135 2.00000
274 -2.6879 2.00000
275 -2.6533 2.00000
276 -2.5541 2.00000
277 -2.4957 2.00000
278 -2.4554 2.00000
279 -2.4179 2.00000
280 -1.3947 1.99993
281 2.5420 -0.00000
282 3.1402 -0.00000
283 3.6240 -0.00000
284 4.0035 -0.00000
285 4.3690 0.00000
286 4.4698 0.00000
287 4.5000 0.00000
288 4.5617 0.00000
289 4.6096 0.00000
290 4.8021 0.00000
291 4.8370 0.00000
292 5.0893 0.00000
293 5.1632 0.00000
294 5.1959 0.00000
295 5.2408 0.00000
296 5.2922 0.00000
297 5.3619 0.00000
298 5.3754 0.00000
299 5.4409 0.00000
300 5.4816 0.00000
301 5.5888 0.00000
302 5.6331 0.00000
303 5.7084 0.00000
304 5.7131 0.00000
305 5.8503 0.00000
306 5.9081 0.00000
307 5.9800 0.00000
308 6.0268 0.00000
309 6.0808 0.00000
310 6.1091 0.00000
311 6.1904 0.00000
312 6.2252 0.00000
313 6.2510 0.00000
314 6.2589 0.00000
315 6.3400 0.00000
316 6.3530 0.00000
317 6.3676 0.00000
318 6.4138 0.00000
319 6.4524 0.00000
320 6.5174 0.00000
321 6.5476 0.00000
322 6.5616 0.00000
323 6.5660 0.00000
324 6.5899 0.00000
325 6.6345 0.00000
326 6.6518 0.00000
327 6.6634 0.00000
328 6.7516 0.00000
329 6.7651 0.00000
330 6.8059 0.00000
331 6.8251 0.00000
332 6.8417 0.00000
333 6.8546 0.00000
334 6.8786 0.00000
335 6.8844 0.00000
336 6.9244 0.00000
337 6.9898 0.00000
338 7.0033 0.00000
339 7.0450 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4344 2.00000
2 -21.9553 2.00000
3 -21.8023 2.00000
4 -21.7069 2.00000
5 -21.6923 2.00000
6 -21.5926 2.00000
7 -21.5482 2.00000
8 -21.5080 2.00000
9 -21.4263 2.00000
10 -21.3806 2.00000
11 -21.3515 2.00000
12 -21.3135 2.00000
13 -21.2952 2.00000
14 -21.2853 2.00000
15 -21.2559 2.00000
16 -21.2322 2.00000
17 -21.2000 2.00000
18 -21.1747 2.00000
19 -20.9840 2.00000
20 -20.9629 2.00000
21 -20.8544 2.00000
22 -20.8227 2.00000
23 -20.8107 2.00000
24 -20.7780 2.00000
25 -20.7030 2.00000
26 -20.6764 2.00000
27 -20.6431 2.00000
28 -20.6011 2.00000
29 -20.5856 2.00000
30 -20.5362 2.00000
31 -20.4663 2.00000
32 -20.4362 2.00000
33 -20.4126 2.00000
34 -20.3572 2.00000
35 -20.3115 2.00000
36 -20.2976 2.00000
37 -20.2421 2.00000
38 -20.2328 2.00000
39 -20.2086 2.00000
40 -20.1968 2.00000
41 -20.1702 2.00000
42 -20.1323 2.00000
43 -20.0963 2.00000
44 -20.0760 2.00000
45 -20.0317 2.00000
46 -20.0177 2.00000
47 -20.0091 2.00000
48 -19.9844 2.00000
49 -19.9708 2.00000
50 -19.9615 2.00000
51 -19.9293 2.00000
52 -19.9150 2.00000
53 -19.8874 2.00000
54 -19.8723 2.00000
55 -19.8501 2.00000
56 -19.8190 2.00000
57 -19.8109 2.00000
58 -19.7692 2.00000
59 -19.7553 2.00000
60 -19.7445 2.00000
61 -19.7319 2.00000
62 -19.7257 2.00000
63 -19.7202 2.00000
64 -19.6784 2.00000
65 -19.6632 2.00000
66 -19.6420 2.00000
67 -19.5616 2.00000
68 -19.5377 2.00000
69 -19.4997 2.00000
70 -19.3471 2.00000
71 -11.5067 2.00000
72 -11.3825 2.00000
73 -11.2150 2.00000
74 -11.0796 2.00000
75 -10.9874 2.00000
76 -10.9167 2.00000
77 -10.7001 2.00000
78 -10.6524 2.00000
79 -10.5985 2.00000
80 -10.5785 2.00000
81 -10.5677 2.00000
82 -10.5113 2.00000
83 -10.4251 2.00000
84 -10.3510 2.00000
85 -10.0294 2.00000
86 -9.9565 2.00000
87 -9.8725 2.00000
88 -9.7749 2.00000
89 -9.6478 2.00000
90 -9.3318 2.00000
91 -9.2679 2.00000
92 -9.2168 2.00000
93 -9.1836 2.00000
94 -9.1619 2.00000
95 -9.1497 2.00000
96 -9.1117 2.00000
97 -9.0744 2.00000
98 -8.9459 2.00000
99 -8.8175 2.00000
100 -8.7785 2.00000
101 -8.7335 2.00000
102 -8.6709 2.00000
103 -8.6072 2.00000
104 -8.5398 2.00000
105 -8.4725 2.00000
106 -8.3562 2.00000
107 -8.2462 2.00000
108 -8.2409 2.00000
109 -8.1485 2.00000
110 -8.1047 2.00000
111 -8.0828 2.00000
112 -8.0291 2.00000
113 -8.0247 2.00000
114 -8.0168 2.00000
115 -7.9920 2.00000
116 -7.9544 2.00000
117 -7.9201 2.00000
118 -7.9103 2.00000
119 -7.8738 2.00000
120 -7.8586 2.00000
121 -7.8282 2.00000
122 -7.8051 2.00000
123 -7.7743 2.00000
124 -7.7418 2.00000
125 -7.7306 2.00000
126 -7.7116 2.00000
127 -7.6961 2.00000
128 -7.6592 2.00000
129 -7.6371 2.00000
130 -7.5632 2.00000
131 -7.5605 2.00000
132 -7.5032 2.00000
133 -7.4577 2.00000
134 -7.4498 2.00000
135 -7.4278 2.00000
136 -7.4083 2.00000
137 -7.3291 2.00000
138 -7.2186 2.00000
139 -7.1377 2.00000
140 -7.0861 2.00000
141 -6.9361 2.00000
142 -6.7121 2.00000
143 -6.1733 2.00000
144 -6.0412 2.00000
145 -5.9470 2.00000
146 -5.8362 2.00000
147 -5.7682 2.00000
148 -5.7212 2.00000
149 -5.6963 2.00000
150 -5.6777 2.00000
151 -5.6511 2.00000
152 -5.6189 2.00000
153 -5.5589 2.00000
154 -5.5370 2.00000
155 -5.5102 2.00000
156 -5.4672 2.00000
157 -5.4371 2.00000
158 -5.3824 2.00000
159 -5.3526 2.00000
160 -5.3457 2.00000
161 -5.3263 2.00000
162 -5.3188 2.00000
163 -5.2887 2.00000
164 -5.2473 2.00000
165 -5.2424 2.00000
166 -5.2083 2.00000
167 -5.1866 2.00000
168 -5.1728 2.00000
169 -5.1341 2.00000
170 -5.1190 2.00000
171 -5.1171 2.00000
172 -5.0676 2.00000
173 -5.0565 2.00000
174 -5.0409 2.00000
175 -5.0057 2.00000
176 -4.9955 2.00000
177 -4.9786 2.00000
178 -4.9518 2.00000
179 -4.9210 2.00000
180 -4.8735 2.00000
181 -4.8393 2.00000
182 -4.8360 2.00000
183 -4.8106 2.00000
184 -4.7639 2.00000
185 -4.7515 2.00000
186 -4.7349 2.00000
187 -4.6830 2.00000
188 -4.6754 2.00000
189 -4.6467 2.00000
190 -4.6234 2.00000
191 -4.6015 2.00000
192 -4.5782 2.00000
193 -4.5341 2.00000
194 -4.5178 2.00000
195 -4.5081 2.00000
196 -4.4938 2.00000
197 -4.4786 2.00000
198 -4.4661 2.00000
199 -4.4412 2.00000
200 -4.4258 2.00000
201 -4.3896 2.00000
202 -4.3598 2.00000
203 -4.3587 2.00000
204 -4.3348 2.00000
205 -4.2995 2.00000
206 -4.2852 2.00000
207 -4.2618 2.00000
208 -4.2295 2.00000
209 -4.2263 2.00000
210 -4.2138 2.00000
211 -4.1628 2.00000
212 -4.1505 2.00000
213 -4.1267 2.00000
214 -4.1104 2.00000
215 -4.0825 2.00000
216 -4.0712 2.00000
217 -4.0575 2.00000
218 -4.0517 2.00000
219 -3.9717 2.00000
220 -3.9518 2.00000
221 -3.9094 2.00000
222 -3.8728 2.00000
223 -3.8594 2.00000
224 -3.8550 2.00000
225 -3.8379 2.00000
226 -3.8228 2.00000
227 -3.8147 2.00000
228 -3.8095 2.00000
229 -3.7795 2.00000
230 -3.7359 2.00000
231 -3.7307 2.00000
232 -3.7125 2.00000
233 -3.6727 2.00000
234 -3.6690 2.00000
235 -3.6517 2.00000
236 -3.6212 2.00000
237 -3.5983 2.00000
238 -3.5648 2.00000
239 -3.5379 2.00000
240 -3.5227 2.00000
241 -3.4902 2.00000
242 -3.4533 2.00000
243 -3.4322 2.00000
244 -3.3812 2.00000
245 -3.3687 2.00000
246 -3.3499 2.00000
247 -3.3391 2.00000
248 -3.3265 2.00000
249 -3.2975 2.00000
250 -3.2928 2.00000
251 -3.2719 2.00000
252 -3.2554 2.00000
253 -3.2372 2.00000
254 -3.2054 2.00000
255 -3.1781 2.00000
256 -3.1657 2.00000
257 -3.1315 2.00000
258 -3.1097 2.00000
259 -3.0874 2.00000
260 -3.0770 2.00000
261 -3.0679 2.00000
262 -3.0541 2.00000
263 -3.0395 2.00000
264 -3.0079 2.00000
265 -2.9878 2.00000
266 -2.9782 2.00000
267 -2.9533 2.00000
268 -2.9227 2.00000
269 -2.8777 2.00000
270 -2.8735 2.00000
271 -2.8036 2.00000
272 -2.7813 2.00000
273 -2.7288 2.00000
274 -2.6529 2.00000
275 -2.6258 2.00000
276 -2.5777 2.00000
277 -2.5082 2.00000
278 -2.4618 2.00000
279 -2.4580 2.00000
280 -1.3946 1.99955
281 2.8301 -0.00000
282 3.5617 -0.00000
283 3.6649 -0.00000
284 3.7239 -0.00000
285 3.9725 -0.00000
286 4.1761 0.00000
287 4.3295 0.00000
288 4.7487 0.00000
289 4.7604 0.00000
290 4.7741 0.00000
291 4.8320 0.00000
292 4.8560 0.00000
293 4.9138 0.00000
294 5.0851 0.00000
295 5.1510 0.00000
296 5.3024 0.00000
297 5.3683 0.00000
298 5.4474 0.00000
299 5.5536 0.00000
300 5.6294 0.00000
301 5.6734 0.00000
302 5.7279 0.00000
303 5.7720 0.00000
304 5.7842 0.00000
305 5.8090 0.00000
306 5.8896 0.00000
307 5.9870 0.00000
308 6.0663 0.00000
309 6.0990 0.00000
310 6.1329 0.00000
311 6.1544 0.00000
312 6.1809 0.00000
313 6.2510 0.00000
314 6.2896 0.00000
315 6.3009 0.00000
316 6.3651 0.00000
317 6.4129 0.00000
318 6.4387 0.00000
319 6.5114 0.00000
320 6.5319 0.00000
321 6.5526 0.00000
322 6.5930 0.00000
323 6.6282 0.00000
324 6.6518 0.00000
325 6.6663 0.00000
326 6.7137 0.00000
327 6.7434 0.00000
328 6.7614 0.00000
329 6.7908 0.00000
330 6.8115 0.00000
331 6.8295 0.00000
332 6.8583 0.00000
333 6.8706 0.00000
334 6.9065 0.00000
335 6.9305 0.00000
336 6.9432 0.00000
337 6.9687 0.00000
338 7.0061 0.00000
339 7.0698 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4398 2.00000
2 -21.8862 2.00000
3 -21.8387 2.00000
4 -21.7505 2.00000
5 -21.7128 2.00000
6 -21.5670 2.00000
7 -21.5446 2.00000
8 -21.4897 2.00000
9 -21.4511 2.00000
10 -21.3612 2.00000
11 -21.3585 2.00000
12 -21.3355 2.00000
13 -21.2909 2.00000
14 -21.2845 2.00000
15 -21.2527 2.00000
16 -21.2245 2.00000
17 -21.1985 2.00000
18 -21.1042 2.00000
19 -21.0059 2.00000
20 -20.9744 2.00000
21 -20.8929 2.00000
22 -20.8672 2.00000
23 -20.7916 2.00000
24 -20.7618 2.00000
25 -20.7252 2.00000
26 -20.6888 2.00000
27 -20.6343 2.00000
28 -20.5855 2.00000
29 -20.5689 2.00000
30 -20.5342 2.00000
31 -20.4802 2.00000
32 -20.4612 2.00000
33 -20.4041 2.00000
34 -20.3635 2.00000
35 -20.3235 2.00000
36 -20.2795 2.00000
37 -20.2371 2.00000
38 -20.2298 2.00000
39 -20.2191 2.00000
40 -20.2062 2.00000
41 -20.1717 2.00000
42 -20.1291 2.00000
43 -20.0885 2.00000
44 -20.0428 2.00000
45 -20.0370 2.00000
46 -20.0212 2.00000
47 -19.9993 2.00000
48 -19.9689 2.00000
49 -19.9448 2.00000
50 -19.9412 2.00000
51 -19.9060 2.00000
52 -19.8974 2.00000
53 -19.8838 2.00000
54 -19.8661 2.00000
55 -19.8451 2.00000
56 -19.8414 2.00000
57 -19.8237 2.00000
58 -19.7851 2.00000
59 -19.7718 2.00000
60 -19.7666 2.00000
61 -19.7522 2.00000
62 -19.7392 2.00000
63 -19.6822 2.00000
64 -19.6588 2.00000
65 -19.6443 2.00000
66 -19.6217 2.00000
67 -19.6123 2.00000
68 -19.5832 2.00000
69 -19.4880 2.00000
70 -19.3472 2.00000
71 -11.5398 2.00000
72 -11.4359 2.00000
73 -11.2184 2.00000
74 -11.0492 2.00000
75 -10.8927 2.00000
76 -10.8759 2.00000
77 -10.7464 2.00000
78 -10.6623 2.00000
79 -10.5969 2.00000
80 -10.5220 2.00000
81 -10.5143 2.00000
82 -10.5011 2.00000
83 -10.4696 2.00000
84 -10.4515 2.00000
85 -9.9963 2.00000
86 -9.9410 2.00000
87 -9.9113 2.00000
88 -9.8607 2.00000
89 -9.4184 2.00000
90 -9.3444 2.00000
91 -9.3267 2.00000
92 -9.2629 2.00000
93 -9.2129 2.00000
94 -9.1876 2.00000
95 -9.1244 2.00000
96 -9.1052 2.00000
97 -9.0881 2.00000
98 -8.9132 2.00000
99 -8.8608 2.00000
100 -8.7241 2.00000
101 -8.6184 2.00000
102 -8.5564 2.00000
103 -8.4754 2.00000
104 -8.4600 2.00000
105 -8.4220 2.00000
106 -8.3921 2.00000
107 -8.3697 2.00000
108 -8.3579 2.00000
109 -8.3065 2.00000
110 -8.2132 2.00000
111 -8.1726 2.00000
112 -8.1324 2.00000
113 -8.0721 2.00000
114 -8.0180 2.00000
115 -7.9748 2.00000
116 -7.9495 2.00000
117 -7.9227 2.00000
118 -7.8724 2.00000
119 -7.8517 2.00000
120 -7.8365 2.00000
121 -7.8199 2.00000
122 -7.7928 2.00000
123 -7.7655 2.00000
124 -7.7459 2.00000
125 -7.7243 2.00000
126 -7.7171 2.00000
127 -7.6761 2.00000
128 -7.6439 2.00000
129 -7.6063 2.00000
130 -7.6003 2.00000
131 -7.5805 2.00000
132 -7.5136 2.00000
133 -7.4922 2.00000
134 -7.4400 2.00000
135 -7.3826 2.00000
136 -7.3651 2.00000
137 -7.3495 2.00000
138 -7.2400 2.00000
139 -7.1713 2.00000
140 -7.0853 2.00000
141 -6.9603 2.00000
142 -6.6664 2.00000
143 -6.1973 2.00000
144 -6.0367 2.00000
145 -5.9618 2.00000
146 -5.8838 2.00000
147 -5.7593 2.00000
148 -5.6762 2.00000
149 -5.6438 2.00000
150 -5.5987 2.00000
151 -5.5898 2.00000
152 -5.5658 2.00000
153 -5.5472 2.00000
154 -5.5346 2.00000
155 -5.5021 2.00000
156 -5.4739 2.00000
157 -5.4510 2.00000
158 -5.4152 2.00000
159 -5.4001 2.00000
160 -5.3824 2.00000
161 -5.3501 2.00000
162 -5.3200 2.00000
163 -5.2987 2.00000
164 -5.2478 2.00000
165 -5.2075 2.00000
166 -5.1807 2.00000
167 -5.1699 2.00000
168 -5.1486 2.00000
169 -5.1336 2.00000
170 -5.1071 2.00000
171 -5.0771 2.00000
172 -5.0617 2.00000
173 -5.0369 2.00000
174 -5.0148 2.00000
175 -4.9971 2.00000
176 -4.9615 2.00000
177 -4.9397 2.00000
178 -4.9235 2.00000
179 -4.9001 2.00000
180 -4.8577 2.00000
181 -4.8412 2.00000
182 -4.8088 2.00000
183 -4.8016 2.00000
184 -4.7765 2.00000
185 -4.7591 2.00000
186 -4.7448 2.00000
187 -4.7240 2.00000
188 -4.6941 2.00000
189 -4.6835 2.00000
190 -4.6737 2.00000
191 -4.6388 2.00000
192 -4.6329 2.00000
193 -4.5925 2.00000
194 -4.5717 2.00000
195 -4.5467 2.00000
196 -4.5153 2.00000
197 -4.4926 2.00000
198 -4.4709 2.00000
199 -4.4460 2.00000
200 -4.4106 2.00000
201 -4.3770 2.00000
202 -4.3563 2.00000
203 -4.3357 2.00000
204 -4.3180 2.00000
205 -4.2842 2.00000
206 -4.2608 2.00000
207 -4.2362 2.00000
208 -4.2056 2.00000
209 -4.1975 2.00000
210 -4.1582 2.00000
211 -4.1484 2.00000
212 -4.1276 2.00000
213 -4.1215 2.00000
214 -4.0940 2.00000
215 -4.0669 2.00000
216 -4.0572 2.00000
217 -4.0360 2.00000
218 -4.0115 2.00000
219 -3.9985 2.00000
220 -3.9839 2.00000
221 -3.9758 2.00000
222 -3.9305 2.00000
223 -3.9279 2.00000
224 -3.9216 2.00000
225 -3.8836 2.00000
226 -3.8503 2.00000
227 -3.8306 2.00000
228 -3.7917 2.00000
229 -3.7363 2.00000
230 -3.7221 2.00000
231 -3.6965 2.00000
232 -3.6876 2.00000
233 -3.6849 2.00000
234 -3.6591 2.00000
235 -3.6239 2.00000
236 -3.5930 2.00000
237 -3.5908 2.00000
238 -3.5769 2.00000
239 -3.5079 2.00000
240 -3.4741 2.00000
241 -3.4600 2.00000
242 -3.4377 2.00000
243 -3.4215 2.00000
244 -3.4069 2.00000
245 -3.4038 2.00000
246 -3.3368 2.00000
247 -3.3270 2.00000
248 -3.3199 2.00000
249 -3.3018 2.00000
250 -3.2945 2.00000
251 -3.2606 2.00000
252 -3.2559 2.00000
253 -3.2352 2.00000
254 -3.2091 2.00000
255 -3.1931 2.00000
256 -3.1709 2.00000
257 -3.1689 2.00000
258 -3.1329 2.00000
259 -3.1258 2.00000
260 -3.0984 2.00000
261 -3.0947 2.00000
262 -3.0686 2.00000
263 -3.0376 2.00000
264 -2.9934 2.00000
265 -2.9768 2.00000
266 -2.9519 2.00000
267 -2.9474 2.00000
268 -2.9148 2.00000
269 -2.8928 2.00000
270 -2.8736 2.00000
271 -2.8614 2.00000
272 -2.7664 2.00000
273 -2.7070 2.00000
274 -2.6723 2.00000
275 -2.6167 2.00000
276 -2.6058 2.00000
277 -2.4871 2.00000
278 -2.4739 2.00000
279 -2.4395 2.00000
280 -1.3950 2.00057
281 3.0237 -0.00000
282 3.2786 -0.00000
283 3.6292 -0.00000
284 3.6769 -0.00000
285 4.0776 -0.00000
286 4.1034 0.00000
287 4.4148 0.00000
288 4.6302 0.00000
289 4.7600 0.00000
290 4.7801 0.00000
291 4.8068 0.00000
292 4.8345 0.00000
293 5.0646 0.00000
294 5.1427 0.00000
295 5.2523 0.00000
296 5.3065 0.00000
297 5.3762 0.00000
298 5.4776 0.00000
299 5.5205 0.00000
300 5.5888 0.00000
301 5.6535 0.00000
302 5.6648 0.00000
303 5.7373 0.00000
304 5.7882 0.00000
305 5.8828 0.00000
306 5.9026 0.00000
307 5.9330 0.00000
308 5.9973 0.00000
309 6.0293 0.00000
310 6.1072 0.00000
311 6.1829 0.00000
312 6.2437 0.00000
313 6.2878 0.00000
314 6.3058 0.00000
315 6.3819 0.00000
316 6.3907 0.00000
317 6.4173 0.00000
318 6.4643 0.00000
319 6.4666 0.00000
320 6.4879 0.00000
321 6.5286 0.00000
322 6.5352 0.00000
323 6.6110 0.00000
324 6.6368 0.00000
325 6.6535 0.00000
326 6.6732 0.00000
327 6.7257 0.00000
328 6.7544 0.00000
329 6.7786 0.00000
330 6.7924 0.00000
331 6.8055 0.00000
332 6.8337 0.00000
333 6.8526 0.00000
334 6.9355 0.00000
335 6.9393 0.00000
336 6.9748 0.00000
337 6.9935 0.00000
338 7.0313 0.00000
339 7.0589 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4237 2.00000
2 -21.9276 2.00000
3 -21.8006 2.00000
4 -21.7239 2.00000
5 -21.6631 2.00000
6 -21.6390 2.00000
7 -21.5544 2.00000
8 -21.4973 2.00000
9 -21.4709 2.00000
10 -21.4377 2.00000
11 -21.3830 2.00000
12 -21.3598 2.00000
13 -21.2977 2.00000
14 -21.2793 2.00000
15 -21.2135 2.00000
16 -21.1723 2.00000
17 -21.1375 2.00000
18 -21.0943 2.00000
19 -21.0636 2.00000
20 -20.9644 2.00000
21 -20.9415 2.00000
22 -20.9021 2.00000
23 -20.8080 2.00000
24 -20.7700 2.00000
25 -20.7123 2.00000
26 -20.6639 2.00000
27 -20.6314 2.00000
28 -20.5592 2.00000
29 -20.5137 2.00000
30 -20.4828 2.00000
31 -20.4519 2.00000
32 -20.4185 2.00000
33 -20.4006 2.00000
34 -20.3779 2.00000
35 -20.3563 2.00000
36 -20.3108 2.00000
37 -20.2403 2.00000
38 -20.2040 2.00000
39 -20.1732 2.00000
40 -20.1336 2.00000
41 -20.1091 2.00000
42 -20.1026 2.00000
43 -20.0893 2.00000
44 -20.0685 2.00000
45 -20.0561 2.00000
46 -20.0535 2.00000
47 -20.0245 2.00000
48 -19.9936 2.00000
49 -19.9742 2.00000
50 -19.9437 2.00000
51 -19.9350 2.00000
52 -19.9094 2.00000
53 -19.8885 2.00000
54 -19.8702 2.00000
55 -19.8493 2.00000
56 -19.8358 2.00000
57 -19.8259 2.00000
58 -19.7923 2.00000
59 -19.7703 2.00000
60 -19.7534 2.00000
61 -19.7437 2.00000
62 -19.7378 2.00000
63 -19.7332 2.00000
64 -19.7172 2.00000
65 -19.6315 2.00000
66 -19.6124 2.00000
67 -19.6062 2.00000
68 -19.5810 2.00000
69 -19.4871 2.00000
70 -19.3472 2.00000
71 -11.3934 2.00000
72 -11.2161 2.00000
73 -11.1539 2.00000
74 -11.0981 2.00000
75 -11.0655 2.00000
76 -10.8951 2.00000
77 -10.8424 2.00000
78 -10.8235 2.00000
79 -10.7560 2.00000
80 -10.7026 2.00000
81 -10.4988 2.00000
82 -10.4249 2.00000
83 -10.3246 2.00000
84 -10.2916 2.00000
85 -10.0218 2.00000
86 -9.9768 2.00000
87 -9.8476 2.00000
88 -9.7228 2.00000
89 -9.5404 2.00000
90 -9.4596 2.00000
91 -9.4324 2.00000
92 -9.2722 2.00000
93 -9.2385 2.00000
94 -9.1252 2.00000
95 -9.0802 2.00000
96 -8.9815 2.00000
97 -8.9241 2.00000
98 -8.8436 2.00000
99 -8.7891 2.00000
100 -8.7594 2.00000
101 -8.7096 2.00000
102 -8.6923 2.00000
103 -8.6070 2.00000
104 -8.4709 2.00000
105 -8.4425 2.00000
106 -8.4199 2.00000
107 -8.3481 2.00000
108 -8.3195 2.00000
109 -8.3137 2.00000
110 -8.2189 2.00000
111 -8.1601 2.00000
112 -8.0670 2.00000
113 -7.9864 2.00000
114 -7.9811 2.00000
115 -7.9620 2.00000
116 -7.9378 2.00000
117 -7.9186 2.00000
118 -7.9044 2.00000
119 -7.8770 2.00000
120 -7.8463 2.00000
121 -7.8170 2.00000
122 -7.8059 2.00000
123 -7.7736 2.00000
124 -7.7638 2.00000
125 -7.7250 2.00000
126 -7.6909 2.00000
127 -7.6794 2.00000
128 -7.6456 2.00000
129 -7.6375 2.00000
130 -7.6068 2.00000
131 -7.5837 2.00000
132 -7.5071 2.00000
133 -7.5009 2.00000
134 -7.4466 2.00000
135 -7.4163 2.00000
136 -7.3886 2.00000
137 -7.3759 2.00000
138 -7.1924 2.00000
139 -7.1581 2.00000
140 -7.0853 2.00000
141 -6.9546 2.00000
142 -6.7111 2.00000
143 -6.1216 2.00000
144 -6.0360 2.00000
145 -5.9364 2.00000
146 -5.8528 2.00000
147 -5.7533 2.00000
148 -5.7370 2.00000
149 -5.6664 2.00000
150 -5.6159 2.00000
151 -5.5990 2.00000
152 -5.5606 2.00000
153 -5.5449 2.00000
154 -5.5076 2.00000
155 -5.4994 2.00000
156 -5.4969 2.00000
157 -5.4355 2.00000
158 -5.4054 2.00000
159 -5.3744 2.00000
160 -5.3348 2.00000
161 -5.3071 2.00000
162 -5.3042 2.00000
163 -5.2778 2.00000
164 -5.2530 2.00000
165 -5.2349 2.00000
166 -5.2237 2.00000
167 -5.1995 2.00000
168 -5.1680 2.00000
169 -5.1562 2.00000
170 -5.1282 2.00000
171 -5.1110 2.00000
172 -5.0860 2.00000
173 -5.0473 2.00000
174 -5.0109 2.00000
175 -4.9946 2.00000
176 -4.9327 2.00000
177 -4.9191 2.00000
178 -4.9045 2.00000
179 -4.8807 2.00000
180 -4.8527 2.00000
181 -4.8372 2.00000
182 -4.8206 2.00000
183 -4.8123 2.00000
184 -4.8041 2.00000
185 -4.7651 2.00000
186 -4.7549 2.00000
187 -4.7386 2.00000
188 -4.7164 2.00000
189 -4.6750 2.00000
190 -4.6634 2.00000
191 -4.6512 2.00000
192 -4.6172 2.00000
193 -4.5732 2.00000
194 -4.5587 2.00000
195 -4.5305 2.00000
196 -4.4724 2.00000
197 -4.4483 2.00000
198 -4.4381 2.00000
199 -4.4153 2.00000
200 -4.3979 2.00000
201 -4.3666 2.00000
202 -4.3385 2.00000
203 -4.3347 2.00000
204 -4.2987 2.00000
205 -4.2650 2.00000
206 -4.2545 2.00000
207 -4.2270 2.00000
208 -4.2077 2.00000
209 -4.1898 2.00000
210 -4.1881 2.00000
211 -4.1823 2.00000
212 -4.1512 2.00000
213 -4.1428 2.00000
214 -4.1363 2.00000
215 -4.1091 2.00000
216 -4.0500 2.00000
217 -4.0294 2.00000
218 -4.0012 2.00000
219 -3.9729 2.00000
220 -3.9561 2.00000
221 -3.9458 2.00000
222 -3.9294 2.00000
223 -3.8970 2.00000
224 -3.8914 2.00000
225 -3.8673 2.00000
226 -3.8573 2.00000
227 -3.8192 2.00000
228 -3.8111 2.00000
229 -3.7793 2.00000
230 -3.7734 2.00000
231 -3.7223 2.00000
232 -3.7145 2.00000
233 -3.7026 2.00000
234 -3.6779 2.00000
235 -3.6660 2.00000
236 -3.6277 2.00000
237 -3.6000 2.00000
238 -3.5635 2.00000
239 -3.5528 2.00000
240 -3.5280 2.00000
241 -3.5002 2.00000
242 -3.4691 2.00000
243 -3.4158 2.00000
244 -3.3899 2.00000
245 -3.3814 2.00000
246 -3.3340 2.00000
247 -3.3277 2.00000
248 -3.3167 2.00000
249 -3.2933 2.00000
250 -3.2562 2.00000
251 -3.2341 2.00000
252 -3.2256 2.00000
253 -3.2096 2.00000
254 -3.1864 2.00000
255 -3.1825 2.00000
256 -3.1602 2.00000
257 -3.1383 2.00000
258 -3.1274 2.00000
259 -3.1107 2.00000
260 -3.0985 2.00000
261 -3.0654 2.00000
262 -3.0558 2.00000
263 -3.0344 2.00000
264 -2.9916 2.00000
265 -2.9886 2.00000
266 -2.9570 2.00000
267 -2.9344 2.00000
268 -2.9248 2.00000
269 -2.8923 2.00000
270 -2.8779 2.00000
271 -2.8719 2.00000
272 -2.7981 2.00000
273 -2.7234 2.00000
274 -2.7156 2.00000
275 -2.5677 2.00000
276 -2.5504 2.00000
277 -2.5296 2.00000
278 -2.4957 2.00000
279 -2.4887 2.00000
280 -1.3947 1.99994
281 3.2415 -0.00000
282 3.5300 -0.00000
283 4.0018 -0.00000
284 4.0530 -0.00000
285 4.0928 -0.00000
286 4.1115 0.00000
287 4.1232 0.00000
288 4.1966 0.00000
289 4.4239 0.00000
290 4.4796 0.00000
291 4.6512 0.00000
292 4.6802 0.00000
293 4.8236 0.00000
294 4.9883 0.00000
295 5.1056 0.00000
296 5.2123 0.00000
297 5.3063 0.00000
298 5.3796 0.00000
299 5.4779 0.00000
300 5.6142 0.00000
301 5.6479 0.00000
302 5.6629 0.00000
303 5.7259 0.00000
304 5.8378 0.00000
305 5.9793 0.00000
306 6.0007 0.00000
307 6.1164 0.00000
308 6.1240 0.00000
309 6.2022 0.00000
310 6.2643 0.00000
311 6.2735 0.00000
312 6.3183 0.00000
313 6.3282 0.00000
314 6.3704 0.00000
315 6.3979 0.00000
316 6.4630 0.00000
317 6.4786 0.00000
318 6.5133 0.00000
319 6.5405 0.00000
320 6.5602 0.00000
321 6.5878 0.00000
322 6.6333 0.00000
323 6.6817 0.00000
324 6.7141 0.00000
325 6.7180 0.00000
326 6.7540 0.00000
327 6.7604 0.00000
328 6.7850 0.00000
329 6.8098 0.00000
330 6.8635 0.00000
331 6.8872 0.00000
332 6.8977 0.00000
333 6.9171 0.00000
334 6.9388 0.00000
335 6.9487 0.00000
336 6.9824 0.00000
337 6.9895 0.00000
338 6.9991 0.00000
339 7.0690 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 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.074 -0.082 -0.008 -0.032
-7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57496.29762 57441.37098-69100.95843 -96.01169 436.36190 -164.09450
Hartree 67435.20057 67144.87843-56816.88319 -4.38055 461.80859 -107.09091
E(xc) -2610.87242 -2609.37599 -2610.95758 0.54135 -0.14778 -0.36375
Local ************************118015.44845 102.42709 -916.43530 241.15617
n-local -800.07345 -795.34107 -780.64320 -10.86059 -4.16964 0.03986
augment 335.34149 332.20271 329.57720 1.12196 1.53721 1.90725
Kinetic 10530.84687 10479.50873 10438.29954 15.08832 23.14213 27.15995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9271706 -24.6757418 -42.5200059 7.9258824 2.0971224 -1.2859320
in kB -12.9118947 -17.7724966 -30.6246786 5.7085505 1.5104349 -0.9261817
external PRESSURE = -20.4363567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.742E+00 -.421E-01 -.196E-04 -.113E-03 -.263E-03
0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.777E-01 -.258E+00 -.309E+00 -.180E-04 -.562E-04 0.165E-03
0.447E+02 0.565E+02 -.458E+03 -.447E+02 -.575E+02 0.458E+03 -.413E-01 0.102E+01 0.183E+00 0.152E-04 -.296E-03 0.421E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.803E-04 -.188E-04 0.172E-03
0.185E+02 0.989E-01 -.775E+02 -.156E+02 0.130E+01 0.781E+02 -.291E+01 -.869E+00 -.115E+01 -.927E-04 -.641E-04 -.475E-03
0.814E+01 0.281E+00 0.375E+03 -.796E+01 -.993E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.696E-04 -.325E-04 0.379E-03
-.671E+01 0.454E+01 -.214E+03 0.951E-01 -.178E+01 0.215E+03 0.662E+01 -.272E+01 -.772E+00 0.811E-04 -.142E-03 -.129E-03
-.395E+00 -.199E+00 0.739E+02 0.263E+00 -.310E-01 -.737E+02 0.194E-01 -.828E-02 0.117E-01 0.318E-05 0.630E-04 -.230E-03
-.327E+00 0.558E+01 0.227E+03 0.194E+00 -.523E+01 -.227E+03 0.103E+00 -.347E+00 -.265E+00 0.241E-05 -.611E-05 0.207E-03
0.249E+02 -.667E+02 -.453E+03 -.271E+02 0.655E+02 0.452E+03 0.211E+01 0.117E+01 0.904E+00 0.589E-04 0.375E-03 0.850E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.762E-04 0.228E-03 0.324E-04
0.962E+01 0.331E+01 -.104E+03 -.913E+01 -.374E+01 0.103E+03 -.112E+00 0.241E+00 0.905E+00 -.148E-03 0.509E-04 -.224E-03
0.661E+01 -.218E+01 0.373E+03 -.655E+01 0.217E+01 -.374E+03 -.764E-01 -.197E-01 0.374E+00 -.686E-04 0.124E-03 0.350E-03
0.201E+01 0.232E+02 -.271E+03 -.168E+01 -.218E+02 0.273E+03 -.300E+00 -.151E+01 -.138E+01 -.151E-04 0.748E-04 0.284E-04
-.409E+01 -.162E+01 0.813E+02 0.416E+01 0.117E+01 -.818E+02 -.332E-01 0.411E+00 0.261E+00 0.578E-04 -.906E-04 -.191E-03
-.650E+01 0.635E+01 0.227E+03 0.650E+01 -.606E+01 -.227E+03 0.692E-01 -.316E+00 0.248E+00 -.371E-05 -.285E-04 0.177E-03
-.461E+02 0.865E+02 -.495E+03 0.433E+02 -.826E+02 0.493E+03 0.288E+01 -.389E+01 0.249E+01 -.174E-04 -.207E-03 0.275E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.358E-04 -.938E-04 0.289E-03
0.851E+00 -.171E+02 -.650E+02 -.157E+01 0.183E+02 0.645E+02 0.474E+00 -.366E+00 0.302E+00 0.777E-04 -.124E-03 -.455E-03
-.125E+01 0.711E+00 0.381E+03 0.129E+01 -.679E+00 -.380E+03 -.295E-01 0.363E-01 -.335E+00 -.314E-04 -.379E-04 0.403E-03
-.118E+02 -.243E+02 -.230E+03 0.145E+02 0.238E+02 0.228E+03 -.268E+01 0.455E+00 0.158E+01 -.252E-04 -.836E-04 -.150E-03
-.257E+01 -.855E+01 0.743E+02 0.240E+01 0.755E+01 -.740E+02 0.120E+00 0.919E+00 -.196E+00 0.665E-04 0.116E-03 -.265E-03
-.131E-01 0.450E+01 0.232E+03 0.390E+00 -.428E+01 -.232E+03 -.305E+00 -.205E+00 0.238E+00 -.426E-04 0.290E-04 0.191E-03
-.398E+02 -.690E+02 -.479E+03 0.352E+02 0.707E+02 0.483E+03 0.457E+01 -.176E+01 -.351E+01 0.180E-04 0.191E-03 0.707E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.169E-04 0.173E-03 0.179E-03
-.337E+01 0.465E+01 -.103E+03 0.235E+01 -.615E+01 0.102E+03 0.140E+01 0.852E+00 0.239E+01 0.817E-04 0.467E-04 -.322E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.365E+00 -.619E-01 -.450E-04 0.125E-03 0.422E-03
-.241E+02 0.127E+02 -.281E+03 0.216E+02 -.138E+02 0.280E+03 0.244E+01 0.117E+01 0.802E+00 0.209E-04 0.688E-04 -.976E-04
-.242E+02 0.226E+02 -.558E+03 0.273E+02 -.219E+02 0.556E+03 -.315E+01 -.734E+00 0.225E+01 -.452E-05 0.143E-03 0.742E-03
-.653E+01 0.642E+02 -.575E+03 0.424E+01 -.633E+02 0.572E+03 0.226E+01 -.971E+00 0.292E+01 -.302E-04 -.185E-03 0.621E-03
0.141E+02 -.140E+02 -.564E+03 -.123E+02 0.159E+02 0.563E+03 -.172E+01 -.183E+01 0.616E+00 -.210E-03 0.332E-03 0.100E-02
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.927E+03 0.198E+02 0.691E+01 0.256E+02 0.109E-03 -.324E-03 -.232E-03
0.521E+02 -.245E+02 -.116E+03 -.625E+02 0.367E+02 0.129E+03 0.102E+02 -.122E+02 -.128E+02 -.227E-03 -.235E-03 -.479E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.252E+00 -.397E-05 -.947E-04 0.504E-03
0.942E+02 0.976E+02 -.345E+03 -.105E+03 -.107E+03 0.326E+03 0.105E+02 0.974E+01 0.188E+02 -.787E-04 -.568E-03 0.272E-03
-.377E+02 0.793E+02 0.862E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.656E-04 -.121E-03 -.354E-03
-.615E+02 -.289E+02 0.697E+02 0.799E+02 0.385E+02 -.788E+02 -.184E+02 -.979E+01 0.894E+01 -.131E-03 -.217E-03 -.628E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.684E-01 0.493E-05 -.119E-03 0.550E-03
0.297E+02 -.269E+02 -.618E+03 -.218E+02 0.140E+02 0.633E+03 -.782E+01 0.130E+02 -.151E+02 0.398E-05 0.311E-03 0.757E-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 -.567E-04 -.543E-05 0.589E-03
0.634E+02 -.111E+02 -.913E+02 -.773E+02 0.845E+01 0.759E+02 0.134E+02 0.200E+01 0.166E+02 0.224E-03 -.769E-04 -.824E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.110E-03 -.897E-04 0.508E-03
0.476E+02 -.932E+02 -.325E+03 -.523E+02 0.111E+03 0.341E+03 0.473E+01 -.180E+02 -.159E+02 -.159E-03 -.902E-04 -.464E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.899E+01 0.164E-04 -.963E-04 -.167E-03
0.795E+02 0.868E+02 -.866E+03 -.823E+02 -.710E+02 0.898E+03 0.286E+01 -.158E+02 -.312E+02 0.288E-03 -.607E-03 0.855E-03
-.255E+02 -.454E+02 0.302E+03 0.320E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.740E-04 -.207E-03 0.355E-04
-.551E+02 0.108E+03 -.953E+03 0.590E+02 -.116E+03 0.976E+03 -.396E+01 0.732E+01 -.225E+02 0.750E-04 0.297E-04 0.735E-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 0.249E-03 -.343E-03 0.132E-03
0.730E+02 -.459E+02 -.696E+02 -.883E+02 0.551E+02 0.789E+02 0.150E+02 -.897E+01 -.985E+01 -.120E-03 0.232E-03 -.595E-03
0.103E+03 -.248E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.442E+00 0.447E-04 0.126E-03 0.550E-03
-.633E+02 -.154E+02 -.446E+03 0.797E+02 0.376E+01 0.435E+03 -.163E+02 0.117E+02 0.116E+02 -.213E-05 0.577E-03 0.444E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.146E-03 0.402E-03 -.577E-03
-.520E+02 -.407E+02 0.576E+02 0.665E+02 0.513E+02 -.686E+02 -.146E+02 -.104E+02 0.110E+02 -.176E-03 0.214E-03 -.290E-03
-.892E+02 0.392E+01 0.446E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.170E+01 -.192E+00 -.115E-04 0.503E-04 0.587E-03
-.671E+02 0.786E+02 -.698E+03 0.878E+02 -.861E+02 0.715E+03 -.207E+02 0.748E+01 -.166E+02 -.109E-03 -.186E-03 0.671E-03
0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.247E+01 -.721E-04 0.290E-03 0.523E-03
0.482E+02 0.331E+02 -.146E+03 -.600E+02 -.370E+02 0.128E+03 0.120E+02 0.386E+01 0.173E+02 0.123E-03 0.117E-03 -.336E-03
0.183E+02 -.986E+02 0.646E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.143E-03 0.158E-03 0.398E-03
0.575E+02 0.150E+02 -.405E+03 -.691E+02 -.132E+02 0.422E+03 0.117E+02 -.177E+01 -.166E+02 -.117E-03 0.128E-03 -.152E-03
-.356E+02 0.762E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.515E-04 0.101E-03 -.215E-03
-.412E+02 -.395E+02 0.344E+03 0.521E+02 0.500E+02 -.360E+03 -.109E+02 -.104E+02 0.159E+02 -.635E-04 0.458E-04 0.187E-03
-.865E+02 -.525E+02 -.957E+03 0.946E+02 0.592E+02 0.982E+03 -.805E+01 -.666E+01 -.251E+02 0.132E-03 0.400E-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 0.338E-04 -.292E-03 -.763E-04
0.529E+02 -.166E+02 -.117E+03 -.660E+02 0.303E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.233E-03 -.246E-03 -.582E-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 0.916E-04 -.859E-04 0.669E-03
-.216E+02 0.108E+03 -.354E+03 0.113E+02 -.122E+03 0.335E+03 0.104E+02 0.141E+02 0.186E+02 0.207E-03 -.417E-03 -.108E-03
-.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.244E-03 -.204E-03 -.128E-03
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.772E-04 -.172E-03 -.600E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.205E-04 -.108E-03 0.368E-03
-.804E+02 -.104E+03 -.499E+03 0.913E+02 0.127E+03 0.493E+03 -.109E+02 -.234E+02 0.618E+01 -.163E-03 -.742E-04 0.460E-03
0.163E+00 0.701E+02 0.696E+03 0.266E+00 -.869E+02 -.699E+03 -.377E+00 0.168E+02 0.367E+01 0.823E-04 -.655E-04 0.541E-03
0.780E+01 0.630E+02 -.129E+03 -.122E+02 -.792E+02 0.115E+03 0.547E+01 0.159E+02 0.124E+02 -.255E-03 -.261E-03 -.340E-03
0.542E+01 -.822E+02 0.642E+03 -.823E+01 0.102E+03 -.637E+03 0.278E+01 -.197E+02 -.489E+01 0.322E-04 -.145E-03 0.651E-03
-.956E+01 -.144E+03 -.320E+03 0.215E+01 0.165E+03 0.334E+03 0.742E+01 -.210E+02 -.136E+02 0.228E-03 0.279E-04 -.427E-03
-.313E+02 0.591E+02 0.146E+03 0.365E+02 -.743E+02 -.134E+03 -.528E+01 0.152E+02 -.118E+02 -.325E-04 -.455E-04 -.520E-04
0.128E+02 0.207E+03 -.910E+03 -.190E+02 -.231E+03 0.926E+03 0.615E+01 0.240E+02 -.156E+02 -.196E-03 -.540E-03 0.852E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.788E-04 -.168E-03 0.725E-04
0.732E+02 0.109E+03 -.100E+04 -.865E+02 -.110E+03 0.103E+04 0.133E+02 0.129E+01 -.297E+02 0.270E-04 -.596E-03 0.133E-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 -.613E-04 -.370E-03 0.268E-03
0.469E+02 -.596E+02 -.111E+03 -.580E+02 0.717E+02 0.127E+03 0.109E+02 -.121E+02 -.154E+02 0.266E-03 0.227E-03 -.752E-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 0.524E-04 0.701E-04 0.737E-03
-.344E+02 0.605E+01 -.495E+03 0.387E+02 -.215E+02 0.484E+03 -.429E+01 0.154E+02 0.106E+02 -.115E-03 0.458E-03 0.593E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.134E-03 0.401E-03 -.225E-03
-.599E+02 -.360E+02 0.802E+02 0.750E+02 0.480E+02 -.932E+02 -.151E+02 -.119E+02 0.130E+02 0.498E-05 0.164E-03 -.228E-03
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.114E-04 0.131E-03 0.440E-03
-.106E+03 0.572E+02 -.652E+03 0.124E+03 -.652E+02 0.659E+03 -.182E+02 0.798E+01 -.777E+01 0.103E-05 -.300E-03 0.253E-03
0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.991E-04 0.368E-03 0.420E-03
0.433E+02 0.627E+02 -.179E+03 -.569E+02 -.770E+02 0.163E+03 0.129E+02 0.147E+02 0.172E+02 -.324E-04 0.260E-03 -.493E-03
0.109E+01 -.922E+02 0.654E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.486E-04 0.171E-03 0.506E-03
0.254E+02 0.177E+02 -.389E+03 -.357E+02 -.114E+02 0.402E+03 0.103E+02 -.630E+01 -.124E+02 0.107E-03 -.306E-05 -.248E-03
-.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.112E+03 -.977E+01 0.743E+01 -.144E+02 -.735E-04 0.121E-03 -.810E-04
0.356E+02 -.906E+02 -.621E+03 -.455E+02 0.895E+02 0.597E+03 0.991E+01 0.967E+00 0.239E+02 0.599E-04 0.625E-03 0.134E-02
-.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.312E+03 -.563E+01 -.131E+02 0.114E+02 0.634E-04 0.927E-04 0.202E-03
0.948E+02 -.137E+03 -.873E+03 -.108E+03 0.151E+03 0.892E+03 0.128E+02 -.134E+02 -.190E+02 -.225E-03 0.622E-03 0.162E-02
-.143E+02 0.916E+02 -.957E+03 0.205E+02 -.967E+02 0.976E+03 -.610E+01 0.503E+01 -.187E+02 -.204E-03 0.123E-03 0.145E-02
0.140E+01 0.137E+02 -.478E+03 -.238E+02 0.633E+01 0.470E+03 0.224E+02 -.200E+02 0.781E+01 0.106E-03 -.342E-03 0.423E-03
-.775E+02 -.157E+03 -.949E+03 0.104E+03 0.149E+03 0.977E+03 -.261E+02 0.743E+01 -.279E+02 -.242E-03 -.170E-03 0.757E-03
-.889E+02 0.971E+01 -.929E+03 0.110E+03 0.217E+02 0.939E+03 -.208E+02 -.314E+02 -.101E+02 -.403E-04 0.128E-03 0.173E-02
0.987E+02 -.153E+03 -.713E+03 -.112E+03 0.177E+03 0.687E+03 0.133E+02 -.236E+02 0.263E+02 0.208E-03 0.514E-03 0.154E-02
-.233E+02 -.325E+02 -.915E+03 -.483E+01 0.435E+02 0.936E+03 0.280E+02 -.109E+02 -.215E+02 -.288E-03 0.366E-03 0.112E-02
0.103E+03 -.101E+03 -.677E+03 -.128E+03 0.119E+03 0.712E+03 0.256E+02 -.182E+02 -.360E+02 -.650E-03 0.427E-03 0.846E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.102E-05 -.524E-04 -.434E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.310E-05 -.316E-04 -.113E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.148E-04 -.183E-04 -.232E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.225E-04 0.696E-04 -.219E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.138E-04 -.163E-04 -.161E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.813E-05 -.594E-04 -.264E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.157E-04 -.116E-05 0.158E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.119E-04 0.748E-04 -.115E-03
-.350E+02 0.375E+02 -.269E+02 0.408E+02 -.404E+02 0.225E+02 -.584E+01 0.284E+01 0.435E+01 -.189E-04 -.430E-04 0.227E-04
0.458E+02 0.543E+02 -.968E+02 -.516E+02 -.589E+02 0.935E+02 0.581E+01 0.462E+01 0.333E+01 -.917E-05 -.111E-03 0.729E-04
0.470E+02 -.765E+02 -.146E+03 -.519E+02 0.832E+02 0.145E+03 0.496E+01 -.667E+01 0.461E+00 -.911E-04 -.157E-04 0.139E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.772E+01 -.568E+00 0.496E-04 -.532E-04 0.275E-03
0.325E+02 -.229E+01 -.203E+03 -.364E+02 -.289E+00 0.210E+03 0.401E+01 0.257E+01 -.678E+01 0.346E-05 0.586E-04 0.365E-03
-.880E+02 0.860E+01 -.164E+03 0.958E+02 -.939E+01 0.166E+03 -.792E+01 0.827E+00 -.224E+01 -.436E-04 0.751E-04 0.126E-03
-.548E+02 0.242E+02 -.121E+03 0.618E+02 -.281E+02 0.122E+03 -.708E+01 0.397E+01 -.450E+00 -.165E-03 0.859E-04 0.121E-03
0.339E+02 -.238E+02 -.555E+02 -.355E+02 0.240E+02 0.483E+02 0.164E+01 -.168E+00 0.770E+01 -.599E-04 0.643E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.203E+02 0.102E+03 -.101E-11 -.611E-12 0.156E-11 0.140E+03 0.204E+02 -.102E+03 -.655E-03 0.108E-02 0.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011409 0.079954 0.070706
3.65212 1.18156 7.18930 -0.085717 -0.053601 -0.083801
2.94581 0.85307 14.25589 -0.028293 -0.012287 -0.042090
0.98910 3.84707 3.50002 -0.007049 -0.017775 -0.036499
0.92085 3.69558 10.83033 -0.050309 0.527673 -0.577261
3.43530 3.58730 5.34971 -0.011039 0.012092 -0.087422
3.37257 3.35397 12.55766 0.011173 0.042415 0.091417
1.26609 6.12413 8.94221 -0.112798 -0.238711 0.229638
3.70954 6.05660 7.17783 -0.031134 0.002542 0.032914
3.23528 5.73330 14.49359 -0.078499 0.004826 -0.150303
1.11662 8.70475 3.42756 0.000878 -0.009353 -0.044475
0.87078 8.50959 10.85368 0.374424 -0.188589 -0.044690
3.51474 8.46827 5.34655 -0.020135 -0.031072 -0.096666
3.38485 8.16672 12.63451 0.030813 -0.094442 0.055053
6.09869 1.66134 9.05363 0.035363 -0.041589 -0.232116
8.48284 0.93746 7.21389 0.069126 -0.036088 -0.117729
7.93702 1.17993 14.44901 0.042382 0.008292 -0.026831
5.82459 3.56938 3.47336 0.043856 -0.007674 -0.017436
5.85726 4.11193 10.79327 -0.250339 0.858279 -0.184359
8.26296 3.36034 5.36980 0.008804 0.067160 -0.091767
8.18635 3.43503 12.55419 0.001066 0.005123 -0.018338
6.17059 6.58832 9.01652 -0.060352 -0.081789 0.102501
8.54518 5.86533 7.14066 0.071411 0.014520 0.010768
7.96699 6.38223 15.22147 0.024696 -0.027568 -0.051532
5.89578 8.44666 3.45139 0.049408 -0.009020 -0.000792
5.76001 8.98597 10.84576 0.386482 -0.650172 0.560918
8.36136 8.25931 5.29831 0.010717 0.004142 -0.110894
8.21471 8.33228 12.75413 0.006058 0.040272 -0.037536
9.40530 3.75929 15.25843 0.031766 -0.051263 -0.009121
5.29402 2.10739 15.17322 -0.025213 -0.023512 -0.063189
5.51299 5.01458 16.25459 0.116998 0.034190 0.049799
0.70693 0.14143 2.41478 -0.017068 -0.015274 0.022968
0.80354 0.27316 10.26625 -0.111784 -0.006974 -0.038563
2.94701 2.33916 6.28181 0.005261 0.007079 0.037491
2.90225 1.80929 12.92610 -0.020057 -0.030291 -0.004212
1.51405 2.61122 2.51433 0.000445 0.037711 0.012183
1.53129 2.68814 9.71572 -0.027858 -0.170844 -0.066259
4.08418 4.76374 6.26957 0.020749 -0.067799 -0.004632
3.51499 4.23810 13.93370 0.020784 -0.007120 -0.025185
4.54227 3.00340 4.30632 0.031875 -0.020601 0.012932
4.37915 3.64663 11.25426 -0.487894 -0.672353 1.146990
2.17960 4.23687 4.54798 -0.037444 0.019855 0.021939
1.95051 3.96720 12.01952 -0.002711 0.004967 -0.013649
2.61443 0.67776 8.34077 0.027233 -0.005412 -0.013134
1.48048 0.66339 14.94222 -0.006488 -0.000670 -0.017589
0.14594 1.40314 7.86828 -0.036175 0.026660 -0.021764
8.74334 2.23207 15.43030 -0.009178 0.014949 0.003442
0.50429 5.06347 2.56386 -0.008845 -0.017765 0.024366
0.70026 5.12930 10.09721 -0.297693 0.180631 -0.495918
3.01379 7.22496 6.27768 -0.013084 0.049915 -0.006256
3.71997 6.70520 13.26078 0.061163 0.054472 0.045794
1.62502 7.42434 2.49227 0.003144 0.006987 0.024877
1.41301 7.57706 9.64875 -0.036534 0.136912 0.039918
4.11910 9.66193 6.27926 0.020802 -0.023303 0.026937
3.68278 9.21011 13.84583 0.000604 0.011712 -0.002587
4.65353 7.88023 4.34164 0.014669 0.004278 0.033355
4.29534 8.47306 11.32413 0.118734 -0.072834 0.025511
2.28489 9.10392 4.49575 -0.011596 0.025522 0.036100
1.83552 8.39405 12.16823 0.029143 -0.048186 -0.001905
2.70938 5.61923 8.39061 0.068264 0.019850 -0.069570
0.28934 6.25201 7.65414 -0.015442 0.066126 -0.079876
8.93083 5.20119 15.92844 0.023472 0.008722 0.017570
5.44646 9.61874 2.44216 0.012122 -0.011122 0.015178
5.61774 0.77526 10.33697 0.067010 -0.055955 0.256782
7.97477 1.89250 6.00260 -0.026142 0.023451 0.042387
7.65918 1.95612 13.02952 0.007565 0.002490 0.009780
6.34807 2.30089 2.53032 -0.009664 0.026470 0.007905
6.42912 3.15709 9.60395 0.084575 -0.052656 0.203310
8.57548 4.32833 6.63677 -0.010789 -0.086768 -0.030884
9.02294 4.15924 13.72256 0.029606 0.010564 0.010785
9.51132 3.20221 4.34874 0.051848 -0.032462 0.005074
9.23204 3.17467 11.40587 1.084480 -0.332414 -1.722629
6.98899 3.94268 4.55149 -0.044279 0.012911 0.016067
6.89291 4.23833 12.04788 0.005566 -0.001671 -0.005560
7.40348 0.94330 8.42361 -0.098830 0.025645 0.086547
6.50502 0.96413 15.23499 0.013947 -0.036671 -0.001310
4.96210 1.80524 7.91040 0.077814 0.018423 0.096304
3.83240 1.48151 15.49427 0.026049 0.028969 0.017834
5.40975 4.75821 2.47045 -0.008186 -0.002602 -0.006916
5.73783 5.63544 10.25661 -0.195042 0.058902 -0.329561
8.05979 6.77225 5.88408 -0.032549 0.040100 0.009219
8.21811 6.99049 13.69983 0.051261 -0.035046 0.020178
6.38818 7.16377 2.51243 0.008807 0.018157 0.015062
6.32809 8.08806 9.62085 -0.014860 0.128192 -0.045427
8.67768 9.19784 6.59030 0.012174 -0.021511 0.022935
8.64696 9.52776 13.90693 -0.002248 0.036016 0.015648
9.60864 8.12604 4.27782 0.060020 -0.026742 0.024483
9.13650 8.06737 11.37972 -0.683419 0.450387 1.620302
7.09137 8.85605 4.48321 -0.050729 0.036812 0.004046
6.76677 8.82099 12.15917 0.011734 -0.004391 -0.002163
7.57319 6.05444 8.42243 -0.024879 -0.005293 0.000027
6.51136 5.66019 15.13455 -0.060956 -0.062572 -0.060786
5.07830 6.63346 7.82361 0.012036 0.022424 -0.041742
4.07510 5.72246 15.92538 -0.090793 0.036949 -0.021974
5.55903 3.37843 16.13729 0.061874 -0.029529 -0.023046
5.25167 2.54426 13.57812 -0.003120 -0.040796 -0.047156
8.05798 7.56052 16.35100 0.020081 0.006440 0.036555
1.18180 3.57693 15.79862 -0.014404 -0.015075 -0.007351
1.71926 6.25604 14.79620 0.018363 0.037585 0.099139
5.94875 5.35952 17.80275 -0.157195 0.124131 -0.168910
3.52640 6.77160 18.72754 -0.044114 -0.021993 -0.498889
1.01464 1.08523 2.51103 0.002750 -0.016236 -0.013669
1.95568 2.89529 1.69761 0.007055 -0.015343 -0.005484
0.94436 5.95778 2.56480 0.010437 0.012201 -0.012150
2.05618 7.67303 1.65822 -0.000254 -0.016231 0.000825
5.78160 0.81113 2.52924 0.002000 -0.015217 -0.027865
6.72430 2.56641 1.67514 -0.000018 -0.011966 0.003563
5.78424 5.68039 2.53562 0.012737 0.019762 -0.011089
6.77779 7.41649 1.65929 0.003698 -0.018544 0.004423
5.99791 2.17774 13.05261 0.012106 -0.011096 -0.026547
0.79577 0.10913 14.51880 -0.008407 0.002822 0.002661
7.46984 8.32852 16.26622 -0.007853 0.012754 0.003174
1.46958 2.64258 15.85264 -0.003057 0.015138 0.001473
1.26906 5.93842 15.59880 0.075946 -0.014126 0.059102
6.88702 5.25036 18.03743 -0.114518 0.041521 0.008310
4.37832 6.28988 18.75667 -0.057127 0.080908 0.073476
3.34114 6.78121 17.75869 0.047327 0.020010 0.568417
-----------------------------------------------------------------------------------
total drift: 0.109386 0.031610 0.003500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1999151954 eV
energy without entropy= -847.2115110363 energy(sigma->0) = -847.20378048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.489 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.623 0.959 0.477 2.059
30 0.627 0.975 0.493 2.096
31 0.624 0.968 0.489 2.081
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.005 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.970 0.006 4.214
95 1.232 2.991 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.958 0.011 4.214
99 1.243 2.962 0.011 4.215
100 1.239 2.961 0.010 4.211
101 1.251 2.924 0.015 4.190
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.154 0.006 0.000 0.160
117 0.153 0.005 0.000 0.159
--------------------------------------------------
tot 108.13 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1062.331
User time (sec): 868.920
System time (sec): 193.411
Elapsed time (sec): 1063.631
Maximum memory used (kb): 941744.
Average memory used (kb): N/A
Minor page faults: 294868
Major page faults: 0
Voluntary context switches: 22717