./iterations/neb0_image01_iter47_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 11:36:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 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 1.65
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 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 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 92 1.63 100 1.64 94 1.64 95 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 0.384 0.688 0.567- 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 0.189 0.860 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 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 0.845 0.718 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 0.888 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 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.645- 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 1.65
95 0.572 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.552 0.759- 115 0.97 31 1.64
101 0.363 0.694 0.799- 117 0.98 116 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 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 0.609 0.666- 99 0.97
115 0.705 0.539 0.769- 100 0.97
116 0.452 0.645 0.801- 101 0.99
117 0.345 0.695 0.758- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302084460 0.087433180 0.608375070
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346274700 0.344109100 0.536079260
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332027300 0.588387600 0.618610220
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347874550 0.837665700 0.539378520
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814716670 0.121285320 0.616713570
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840235430 0.352827850 0.535868700
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817975940 0.654731500 0.649600050
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843253100 0.855399620 0.544406720
0.965362620 0.385752240 0.651262260
0.543445170 0.215721310 0.647397310
0.566122670 0.514217310 0.693321330
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297629180 0.185594910 0.551631540
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361161250 0.434946550 0.594758120
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200305240 0.407177510 0.513072200
0.268303470 0.069554680 0.356021960
0.151627960 0.068321180 0.637620180
0.014977020 0.143995640 0.335854020
0.896986420 0.229344080 0.658677330
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383674000 0.688494330 0.566532030
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377857300 0.945196990 0.590970390
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188811180 0.860184630 0.519317210
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917272890 0.533807190 0.679911720
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786179620 0.201019710 0.556159540
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926306090 0.427044150 0.585711980
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707464330 0.435042180 0.514224780
0.759774050 0.096805540 0.359557990
0.667748010 0.098329030 0.650126490
0.509230030 0.185260820 0.337651730
0.393197970 0.152020120 0.661245750
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844533580 0.717524140 0.584689720
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887635710 0.978128730 0.593572770
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694552460 0.905287540 0.518988350
0.777189760 0.621330640 0.359507640
0.668777790 0.579766000 0.645377590
0.521155360 0.680751250 0.333947090
0.417900810 0.586979950 0.679534160
0.571737720 0.346192430 0.688572310
0.538776610 0.260337380 0.579222590
0.826951140 0.775583760 0.697948920
0.121457230 0.366872030 0.674241110
0.177447580 0.643331110 0.632395640
0.609238050 0.552383600 0.759024340
0.363244250 0.693924550 0.799268880
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
0.615944840 0.223364650 0.556874770
0.081238550 0.011304960 0.619703930
0.766865020 0.854682890 0.694405260
0.150920910 0.270981390 0.676614730
0.131531770 0.609096700 0.666437300
0.704915890 0.539360100 0.769424240
0.451849950 0.644774180 0.800933490
0.344547020 0.695047750 0.758079800
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
0.30208446 0.08743318 0.60837507
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34627470 0.34410910 0.53607926
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33202730 0.58838760 0.61861022
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34787455 0.83766570 0.53937852
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471667 0.12128532 0.61671357
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84023543 0.35282785 0.53586870
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81797594 0.65473150 0.64960005
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84325310 0.85539962 0.54440672
0.96536262 0.38575224 0.65126226
0.54344517 0.21572131 0.64739731
0.56612267 0.51421731 0.69332133
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29762918 0.18559491 0.55163154
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36116125 0.43494655 0.59475812
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030524 0.40717751 0.51307220
0.26830347 0.06955468 0.35602196
0.15162796 0.06832118 0.63762018
0.01497702 0.14399564 0.33585402
0.89698642 0.22934408 0.65867733
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38367400 0.68849433 0.56653203
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37785730 0.94519699 0.59097039
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18881118 0.86018463 0.51931721
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91727289 0.53380719 0.67991172
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78617962 0.20101971 0.55615954
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92630609 0.42704415 0.58571198
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70746433 0.43504218 0.51422478
0.75977405 0.09680554 0.35955799
0.66774801 0.09832903 0.65012649
0.50923003 0.18526082 0.33765173
0.39319797 0.15202012 0.66124575
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84453358 0.71752414 0.58468972
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88763571 0.97812873 0.59357277
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69455246 0.90528754 0.51898835
0.77718976 0.62133064 0.35950764
0.66877779 0.57976600 0.64537759
0.52115536 0.68075125 0.33394709
0.41790081 0.58697995 0.67953416
0.57173772 0.34619243 0.68857231
0.53877661 0.26033738 0.57922259
0.82695114 0.77558376 0.69794892
0.12145723 0.36687203 0.67424111
0.17744758 0.64333111 0.63239564
0.60923805 0.55238360 0.75902434
0.36324425 0.69392455 0.79926888
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
0.61594484 0.22336465 0.55687477
0.08123855 0.01130496 0.61970393
0.76686502 0.85468289 0.69440526
0.15092091 0.27098139 0.67661473
0.13153177 0.60909670 0.66643730
0.70491589 0.53936010 0.76942424
0.45184995 0.64477418 0.80093349
0.34454702 0.69504775 0.75807980
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94360765 0.85197688 14.25281646
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37421148 3.35310919 12.55909336
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23538026 5.73343706 14.49260228
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38980094 8.16248263 12.63638737
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93885994 1.18184297 14.44816817
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18752291 3.43806748 12.55416043
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97061931 6.37991325 15.21862210
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21692805 8.33528763 12.75418643
9.40680229 3.75889327 15.25756382
5.29550364 2.10205748 15.16701701
5.51648046 5.01069802 16.24291026
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90019397 1.80849619 12.92344720
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51927079 4.23825837 13.93380291
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95183836 3.96766795 12.02009132
2.61443487 0.67776306 8.34076855
1.47751136 0.66574344 14.93796154
0.14594088 1.40313959 7.86828051
8.74052271 2.23480211 15.43128171
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73864223 6.70890907 13.27253111
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68196245 9.21030193 13.84506519
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83983656 8.38191429 12.16639741
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93820057 5.20158808 15.92875420
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66078579 1.95880038 13.02952773
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02622296 4.16125485 13.72187284
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89375882 4.23919022 12.04709359
7.40348147 0.94330416 8.42360953
6.50675029 0.95814953 15.23095537
4.96210037 1.80524071 7.91039668
3.83144684 1.48133270 15.49145383
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22940545 6.99178483 13.69792366
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64940640 9.53119935 13.90603291
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76794143 8.82141148 12.15869299
7.57318572 6.05444458 8.42242995
6.51678479 5.64942543 15.11969966
5.07830460 6.63345802 7.82360556
4.07215922 5.71972047 15.91990885
5.57119530 3.37340982 16.13165174
5.25001170 2.53681074 13.56984149
8.05807653 7.55753634 16.35132395
1.18351812 3.57491846 15.79590497
1.72910600 6.26882420 14.81556269
5.93661052 5.38260256 17.78217935
3.53956821 6.76182287 18.72501555
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00196362 2.17653663 13.04628391
0.79161443 0.11015915 14.51822537
7.47257815 8.32830358 16.26830422
1.47062164 2.64052938 15.85151338
1.28168766 5.93523316 15.61307980
6.86892601 5.25569741 18.02582488
4.40297050 6.28288594 18.76401351
3.35737642 6.77276769 17.76005097
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231267E+04 (-0.2386294E+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 = 45887.46596370
-Hartree energ DENC = -75993.84668911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77450140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00759025
eigenvalues EBANDS = -1935.17960065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.26650149 eV
energy without entropy = 4231.27409174 energy(sigma->0) = 4231.26903157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661925E+04 (-0.4558893E+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 = 45887.46596370
-Hartree energ DENC = -75993.84668911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77450140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01995432
eigenvalues EBANDS = -6597.13237400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.65872729 eV
energy without entropy = -430.67868161 energy(sigma->0) = -430.66537873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127786E+03 (-0.5105649E+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 = 45887.46596370
-Hartree energ DENC = -75993.84668911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77450140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170418
eigenvalues EBANDS = -7109.90277324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.43737667 eV
energy without entropy = -943.44908085 energy(sigma->0) = -943.44127806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221494E+02 (-0.1216940E+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 = 45887.46596370
-Hartree energ DENC = -75993.84668911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77450140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168182
eigenvalues EBANDS = -7122.11769444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65232023 eV
energy without entropy = -955.66400205 energy(sigma->0) = -955.65621417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4017581E+00 (-0.4012178E+00)
number of electron 559.9999929 magnetization
augmentation part 51.8808507 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -75993.84668911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77450140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167810
eigenvalues EBANDS = -7122.51944883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.05407834 eV
energy without entropy = -956.06575644 energy(sigma->0) = -956.05797104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080205E+03 (-0.4709436E+02)
number of electron 559.9999944 magnetization
augmentation part 42.2360889 magnetization
Broyden mixing:
rms(total) = 0.37625E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37952E+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 = 45887.46596370
-Hartree energ DENC = -77298.59114992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.73376144
PAW double counting = 45909.51206934 -45512.86953610
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.01347660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03360134 eV
energy without entropy = -848.04519715 energy(sigma->0) = -848.03746661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4618262E+00 (-0.1437664E+01)
number of electron 559.9999945 magnetization
augmentation part 41.5587004 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14898E+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 = 45887.46596370
-Hartree energ DENC = -77506.50417866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.87060477
PAW double counting = 65559.03836495 -65162.05713023
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.11416650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57177515 eV
energy without entropy = -847.58337098 energy(sigma->0) = -847.57564043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3370144E+00 (-0.9575059E-01)
number of electron 559.9999945 magnetization
augmentation part 41.7720376 magnetization
Broyden mixing:
rms(total) = 0.59274E+00 rms(broyden)= 0.59273E+00
rms(prec ) = 0.61002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0861 1.0861 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77603.63389587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85019526
PAW double counting = 75609.69169886 -75212.76334969
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.57413984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23476075 eV
energy without entropy = -847.24635659 energy(sigma->0) = -847.23862603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.4543831E-01 (-0.4126054E-01)
number of electron 559.9999945 magnetization
augmentation part 41.6973033 magnetization
Broyden mixing:
rms(total) = 0.85734E-01 rms(broyden)= 0.85690E-01
rms(prec ) = 0.96287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.5224 1.0363 1.0363 1.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77727.64274647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75563813
PAW double counting = 83447.15974468 -83050.80453621
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.85215310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18932244 eV
energy without entropy = -847.20091828 energy(sigma->0) = -847.19318772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6576714E-02 (-0.7000959E-02)
number of electron 559.9999945 magnetization
augmentation part 41.6547945 magnetization
Broyden mixing:
rms(total) = 0.59240E-01 rms(broyden)= 0.59212E-01
rms(prec ) = 0.67480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
2.5551 1.6576 1.0254 1.0254 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77750.70041466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30934593
PAW double counting = 83019.61786588 -82623.22623245
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.39119439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19589915 eV
energy without entropy = -847.20749500 energy(sigma->0) = -847.19976443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1356511E-03 (-0.6435868E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6677690 magnetization
Broyden mixing:
rms(total) = 0.33263E-01 rms(broyden)= 0.33260E-01
rms(prec ) = 0.42152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.5024 2.2660 1.0268 1.0268 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77761.53923260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41573953
PAW double counting = 82803.44126983 -82406.96775185
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.74051895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19576350 eV
energy without entropy = -847.20735935 energy(sigma->0) = -847.19962878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1460775E-02 (-0.7028016E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6685181 magnetization
Broyden mixing:
rms(total) = 0.11642E-01 rms(broyden)= 0.11630E-01
rms(prec ) = 0.20714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.9699 2.5204 1.1497 1.1497 0.9047 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77778.63094403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55624955
PAW double counting = 82478.93715359 -82082.39543646
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.85897746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19722428 eV
energy without entropy = -847.20882012 energy(sigma->0) = -847.20108956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3430895E-02 (-0.4429198E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6734593 magnetization
Broyden mixing:
rms(total) = 0.13429E-01 rms(broyden)= 0.13423E-01
rms(prec ) = 0.17506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
3.1391 2.5403 1.1462 1.1462 1.1502 1.1502 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77791.25893794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62839464
PAW double counting = 82383.78419904 -81987.19517136
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.35387009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20065517 eV
energy without entropy = -847.21225102 energy(sigma->0) = -847.20452045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3952991E-02 (-0.2776125E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6726799 magnetization
Broyden mixing:
rms(total) = 0.93805E-02 rms(broyden)= 0.93723E-02
rms(prec ) = 0.12237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
3.5012 2.4373 2.2474 1.1529 1.1529 0.8920 1.0305 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77798.37426795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65393146
PAW double counting = 82433.22359367 -82036.63540516
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.26719072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20460816 eV
energy without entropy = -847.21620401 energy(sigma->0) = -847.20847344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4967701E-02 (-0.1301820E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6705578 magnetization
Broyden mixing:
rms(total) = 0.38502E-02 rms(broyden)= 0.38439E-02
rms(prec ) = 0.55081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
4.8722 2.7787 2.4842 1.0809 1.0809 1.0884 1.0884 0.9321 0.9321 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77807.09106170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68835096
PAW double counting = 82534.73741095 -82138.15783188
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.58117472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20957586 eV
energy without entropy = -847.22117171 energy(sigma->0) = -847.21344115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2115293E-02 (-0.3852840E-04)
number of electron 559.9999945 magnetization
augmentation part 41.6693911 magnetization
Broyden mixing:
rms(total) = 0.37427E-02 rms(broyden)= 0.37414E-02
rms(prec ) = 0.43878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.3506 2.8305 2.4696 1.0276 1.0276 1.2265 1.0251 1.0251 1.1103 0.9454
0.8476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77811.01901770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69203511
PAW double counting = 82547.31783440 -82150.74185780
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.65541570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21169116 eV
energy without entropy = -847.22328700 energy(sigma->0) = -847.21555644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1016317E-02 (-0.2209996E-04)
number of electron 559.9999945 magnetization
augmentation part 41.6696497 magnetization
Broyden mixing:
rms(total) = 0.26388E-02 rms(broyden)= 0.26370E-02
rms(prec ) = 0.30976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
5.6500 2.8298 2.4595 1.3320 1.3320 1.2330 1.0567 1.0567 0.8730 0.8730
0.9890 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77812.03450316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68680203
PAW double counting = 82531.87402478 -82135.29844874
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.63531293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21270747 eV
energy without entropy = -847.22430332 energy(sigma->0) = -847.21657276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7052342E-03 (-0.2868514E-05)
number of electron 559.9999945 magnetization
augmentation part 41.6698889 magnetization
Broyden mixing:
rms(total) = 0.13763E-02 rms(broyden)= 0.13760E-02
rms(prec ) = 0.17504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
6.9013 3.2563 2.5158 2.5085 0.9636 0.9636 1.1695 1.1695 1.0523 1.0523
0.8618 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77812.70083195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68411178
PAW double counting = 82521.60324142 -82125.02854665
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.96611785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21341271 eV
energy without entropy = -847.22500855 energy(sigma->0) = -847.21727799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5797175E-03 (-0.4331453E-05)
number of electron 559.9999945 magnetization
augmentation part 41.6701750 magnetization
Broyden mixing:
rms(total) = 0.74720E-03 rms(broyden)= 0.74642E-03
rms(prec ) = 0.88700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
7.0987 3.3953 2.5900 2.4930 1.2373 1.2373 0.9811 0.9811 1.0247 1.0247
0.8649 0.8649 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77813.43956763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68151014
PAW double counting = 82513.76053806 -82117.18670999
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.22449353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21399243 eV
energy without entropy = -847.22558827 energy(sigma->0) = -847.21785771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.8605369E-04 (-0.3195303E-05)
number of electron 559.9999945 magnetization
augmentation part 41.6699450 magnetization
Broyden mixing:
rms(total) = 0.68220E-03 rms(broyden)= 0.68104E-03
rms(prec ) = 0.76185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
7.3072 3.5094 2.7854 2.4805 1.2462 1.2462 0.9768 0.9768 1.1213 1.1213
0.9327 0.9327 0.9262 0.8386 0.7065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77813.56005513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68397320
PAW double counting = 82515.68070203 -82119.10644881
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.10698030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21407848 eV
energy without entropy = -847.22567432 energy(sigma->0) = -847.21794376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3557232E-04 (-0.3087058E-06)
number of electron 559.9999945 magnetization
augmentation part 41.6700774 magnetization
Broyden mixing:
rms(total) = 0.57604E-03 rms(broyden)= 0.57601E-03
rms(prec ) = 0.62828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
7.3968 3.7185 2.7958 2.4436 1.5881 1.2359 1.2359 1.0496 1.0496 0.8635
0.9001 0.9001 0.9851 0.9851 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77813.60382892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68377089
PAW double counting = 82515.01980200 -82118.44456098
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.06402758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21411405 eV
energy without entropy = -847.22570990 energy(sigma->0) = -847.21797933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2266288E-04 (-0.2225710E-06)
number of electron 559.9999945 magnetization
augmentation part 41.6701187 magnetization
Broyden mixing:
rms(total) = 0.25341E-03 rms(broyden)= 0.25328E-03
rms(prec ) = 0.29232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
7.7930 4.6674 2.9177 2.4996 2.2118 1.2294 1.2294 0.9772 0.9772 0.9797
0.9797 1.0149 1.0149 1.0227 1.0227 0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77813.65060057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68432716
PAW double counting = 82517.35901166 -82120.78320847
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.01839702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21413671 eV
energy without entropy = -847.22573256 energy(sigma->0) = -847.21800200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9728334E-05 (-0.1593936E-06)
number of electron 559.9999945 magnetization
augmentation part 41.6701187 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45887.46596370
-Hartree energ DENC = -77813.71776361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68513937
PAW double counting = 82517.86803478 -82121.29197103
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.95231648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21414644 eV
energy without entropy = -847.22574229 energy(sigma->0) = -847.21801172
--------------------------------------------------------------------------------------------------------
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 -90.3088 2 -90.2978 3 -90.2443 4 -89.9467 5 -90.0633
6 -90.2160 7 -90.4213 8 -90.1742 9 -90.2370 10 -90.1963
11 -89.9174 12 -90.4417 13 -90.2027 14 -90.3718 15 -90.4581
16 -90.2791 17 -91.1998 18 -89.9632 19 -90.4004 20 -90.1876
21 -90.4778 22 -90.2409 23 -90.1678 24 -90.6718 25 -89.9405
26 -90.5869 27 -90.1808 28 -91.1968 29 -90.7889 30 -90.7211
31 -90.5263 32 -75.4316 33 -76.3206 34 -76.1479 35 -75.9988
36 -76.4471 37 -76.1218 38 -76.1389 39 -75.9434 40 -76.0560
41 -76.2367 42 -76.0635 43 -75.6969 44 -76.1949 45 -76.3138
46 -76.1957 47 -76.7638 48 -75.4612 49 -75.9655 50 -76.0978
51 -76.1829 52 -76.4112 53 -76.2002 54 -76.1558 55 -76.2171
56 -76.0426 57 -76.3544 58 -76.0424 59 -76.3564 60 -76.1143
61 -76.0664 62 -76.5187 63 -75.4639 64 -76.5183 65 -76.1301
66 -76.9485 67 -76.5029 68 -76.4318 69 -76.1126 70 -76.6094
71 -76.0660 72 -76.3748 73 -76.0512 74 -76.5528 75 -76.2730
76 -76.8058 77 -76.2897 78 -76.4048 79 -75.4911 80 -76.1106
81 -76.0835 82 -76.5199 83 -76.4836 84 -76.2448 85 -76.1562
86 -76.9590 87 -76.0407 88 -76.5355 89 -76.0327 90 -76.4933
91 -76.1760 92 -76.3096 93 -76.1861 94 -76.3086 95 -76.6372
96 -76.6099 97 -76.3081 98 -76.3984 99 -76.0473 100 -76.4921
101 -74.6838 102 -38.9194 103 -40.6561 104 -38.9548 105 -40.6038
106 -38.9373 107 -40.7088 108 -38.9663 109 -40.6858 110 -40.4972
111 -40.3219 112 -40.5729 113 -40.2861 114 -40.1707 115 -40.7286
116 -38.4636 117 -38.6346
E-fermi : -1.1864 XC(G=0): -6.1508 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4588 2.00000
2 -21.8829 2.00000
3 -21.8691 2.00000
4 -21.7412 2.00000
5 -21.6428 2.00000
6 -21.6175 2.00000
7 -21.5624 2.00000
8 -21.4784 2.00000
9 -21.4589 2.00000
10 -21.4079 2.00000
11 -21.3842 2.00000
12 -21.3604 2.00000
13 -21.3002 2.00000
14 -21.2403 2.00000
15 -21.1315 2.00000
16 -21.1076 2.00000
17 -21.0993 2.00000
18 -21.0797 2.00000
19 -21.0519 2.00000
20 -21.0170 2.00000
21 -20.9550 2.00000
22 -20.8860 2.00000
23 -20.8737 2.00000
24 -20.7884 2.00000
25 -20.7742 2.00000
26 -20.7458 2.00000
27 -20.6424 2.00000
28 -20.5752 2.00000
29 -20.5476 2.00000
30 -20.5078 2.00000
31 -20.4841 2.00000
32 -20.4157 2.00000
33 -20.3978 2.00000
34 -20.3653 2.00000
35 -20.3400 2.00000
36 -20.3268 2.00000
37 -20.3107 2.00000
38 -20.2609 2.00000
39 -20.1931 2.00000
40 -20.1628 2.00000
41 -20.1463 2.00000
42 -20.1318 2.00000
43 -20.1269 2.00000
44 -20.0755 2.00000
45 -20.0652 2.00000
46 -20.0302 2.00000
47 -20.0029 2.00000
48 -19.9760 2.00000
49 -19.9574 2.00000
50 -19.9428 2.00000
51 -19.9240 2.00000
52 -19.9009 2.00000
53 -19.8833 2.00000
54 -19.8563 2.00000
55 -19.8497 2.00000
56 -19.8105 2.00000
57 -19.8036 2.00000
58 -19.7768 2.00000
59 -19.7609 2.00000
60 -19.7341 2.00000
61 -19.7272 2.00000
62 -19.6906 2.00000
63 -19.6803 2.00000
64 -19.6767 2.00000
65 -19.6542 2.00000
66 -19.6475 2.00000
67 -19.5717 2.00000
68 -19.5400 2.00000
69 -19.4919 2.00000
70 -19.2766 2.00000
71 -11.7186 2.00000
72 -11.2916 2.00000
73 -11.1718 2.00000
74 -10.9833 2.00000
75 -10.9386 2.00000
76 -10.9093 2.00000
77 -10.8838 2.00000
78 -10.7774 2.00000
79 -10.7671 2.00000
80 -10.7371 2.00000
81 -10.4993 2.00000
82 -10.1080 2.00000
83 -10.0027 2.00000
84 -9.9848 2.00000
85 -9.9674 2.00000
86 -9.9488 2.00000
87 -9.9354 2.00000
88 -9.8760 2.00000
89 -9.8608 2.00000
90 -9.7226 2.00000
91 -9.6512 2.00000
92 -9.5405 2.00000
93 -9.1527 2.00000
94 -9.0774 2.00000
95 -8.9742 2.00000
96 -8.9353 2.00000
97 -8.8626 2.00000
98 -8.8388 2.00000
99 -8.8176 2.00000
100 -8.7498 2.00000
101 -8.7263 2.00000
102 -8.6501 2.00000
103 -8.5942 2.00000
104 -8.5187 2.00000
105 -8.4763 2.00000
106 -8.3939 2.00000
107 -8.3085 2.00000
108 -8.2386 2.00000
109 -8.1610 2.00000
110 -8.1284 2.00000
111 -8.1143 2.00000
112 -8.0370 2.00000
113 -8.0203 2.00000
114 -7.9907 2.00000
115 -7.9780 2.00000
116 -7.9636 2.00000
117 -7.9413 2.00000
118 -7.9197 2.00000
119 -7.8868 2.00000
120 -7.8810 2.00000
121 -7.8698 2.00000
122 -7.8365 2.00000
123 -7.8126 2.00000
124 -7.7765 2.00000
125 -7.7263 2.00000
126 -7.6934 2.00000
127 -7.6757 2.00000
128 -7.6344 2.00000
129 -7.6002 2.00000
130 -7.5445 2.00000
131 -7.5275 2.00000
132 -7.4798 2.00000
133 -7.4698 2.00000
134 -7.4218 2.00000
135 -7.4135 2.00000
136 -7.3633 2.00000
137 -7.2741 2.00000
138 -7.2433 2.00000
139 -7.1602 2.00000
140 -7.0722 2.00000
141 -6.9551 2.00000
142 -6.6821 2.00000
143 -6.2480 2.00000
144 -6.0265 2.00000
145 -5.9680 2.00000
146 -5.8139 2.00000
147 -5.7505 2.00000
148 -5.7473 2.00000
149 -5.6877 2.00000
150 -5.6646 2.00000
151 -5.6256 2.00000
152 -5.6163 2.00000
153 -5.5624 2.00000
154 -5.5248 2.00000
155 -5.5011 2.00000
156 -5.4708 2.00000
157 -5.4506 2.00000
158 -5.4396 2.00000
159 -5.3989 2.00000
160 -5.3881 2.00000
161 -5.3797 2.00000
162 -5.3609 2.00000
163 -5.3506 2.00000
164 -5.3120 2.00000
165 -5.2432 2.00000
166 -5.2382 2.00000
167 -5.2071 2.00000
168 -5.1750 2.00000
169 -5.1016 2.00000
170 -5.0642 2.00000
171 -5.0496 2.00000
172 -5.0344 2.00000
173 -5.0160 2.00000
174 -4.9947 2.00000
175 -4.9821 2.00000
176 -4.9431 2.00000
177 -4.9171 2.00000
178 -4.8999 2.00000
179 -4.8658 2.00000
180 -4.8538 2.00000
181 -4.8381 2.00000
182 -4.8258 2.00000
183 -4.8104 2.00000
184 -4.7955 2.00000
185 -4.7374 2.00000
186 -4.7212 2.00000
187 -4.7025 2.00000
188 -4.6960 2.00000
189 -4.6838 2.00000
190 -4.6757 2.00000
191 -4.6348 2.00000
192 -4.6051 2.00000
193 -4.5817 2.00000
194 -4.5773 2.00000
195 -4.5340 2.00000
196 -4.5076 2.00000
197 -4.4962 2.00000
198 -4.4601 2.00000
199 -4.4406 2.00000
200 -4.4309 2.00000
201 -4.3949 2.00000
202 -4.3890 2.00000
203 -4.3528 2.00000
204 -4.3333 2.00000
205 -4.3172 2.00000
206 -4.2922 2.00000
207 -4.2788 2.00000
208 -4.2543 2.00000
209 -4.2417 2.00000
210 -4.2137 2.00000
211 -4.1880 2.00000
212 -4.1637 2.00000
213 -4.1348 2.00000
214 -4.1034 2.00000
215 -4.0761 2.00000
216 -4.0519 2.00000
217 -4.0197 2.00000
218 -3.9763 2.00000
219 -3.9688 2.00000
220 -3.9410 2.00000
221 -3.9114 2.00000
222 -3.9010 2.00000
223 -3.8624 2.00000
224 -3.8575 2.00000
225 -3.8443 2.00000
226 -3.8202 2.00000
227 -3.8018 2.00000
228 -3.7782 2.00000
229 -3.7419 2.00000
230 -3.7310 2.00000
231 -3.7084 2.00000
232 -3.6937 2.00000
233 -3.6699 2.00000
234 -3.6524 2.00000
235 -3.6076 2.00000
236 -3.6008 2.00000
237 -3.5704 2.00000
238 -3.5577 2.00000
239 -3.5382 2.00000
240 -3.4952 2.00000
241 -3.4739 2.00000
242 -3.4604 2.00000
243 -3.4347 2.00000
244 -3.4185 2.00000
245 -3.3900 2.00000
246 -3.3838 2.00000
247 -3.3429 2.00000
248 -3.3360 2.00000
249 -3.3099 2.00000
250 -3.2919 2.00000
251 -3.2624 2.00000
252 -3.2438 2.00000
253 -3.2365 2.00000
254 -3.2142 2.00000
255 -3.1964 2.00000
256 -3.1707 2.00000
257 -3.1496 2.00000
258 -3.1305 2.00000
259 -3.0984 2.00000
260 -3.0804 2.00000
261 -3.0751 2.00000
262 -3.0521 2.00000
263 -3.0278 2.00000
264 -3.0059 2.00000
265 -2.9956 2.00000
266 -2.9804 2.00000
267 -2.9650 2.00000
268 -2.9448 2.00000
269 -2.8675 2.00000
270 -2.8394 2.00000
271 -2.8040 2.00000
272 -2.7443 2.00000
273 -2.7153 2.00000
274 -2.6885 2.00000
275 -2.6529 2.00000
276 -2.5551 2.00000
277 -2.4965 2.00000
278 -2.4503 2.00000
279 -2.4188 2.00000
280 -1.3547 1.99991
281 2.5450 -0.00000
282 3.1394 -0.00000
283 3.6241 -0.00000
284 4.0151 -0.00000
285 4.3715 0.00000
286 4.4685 0.00000
287 4.4988 0.00000
288 4.5629 0.00000
289 4.6109 0.00000
290 4.8080 0.00000
291 4.8362 0.00000
292 5.0978 0.00000
293 5.1616 0.00000
294 5.1937 0.00000
295 5.2403 0.00000
296 5.2905 0.00000
297 5.3636 0.00000
298 5.3776 0.00000
299 5.4496 0.00000
300 5.4831 0.00000
301 5.5906 0.00000
302 5.6351 0.00000
303 5.7071 0.00000
304 5.7119 0.00000
305 5.8488 0.00000
306 5.9078 0.00000
307 5.9891 0.00000
308 6.0301 0.00000
309 6.0843 0.00000
310 6.1142 0.00000
311 6.1904 0.00000
312 6.2234 0.00000
313 6.2492 0.00000
314 6.2616 0.00000
315 6.3387 0.00000
316 6.3496 0.00000
317 6.3630 0.00000
318 6.4114 0.00000
319 6.4519 0.00000
320 6.5133 0.00000
321 6.5477 0.00000
322 6.5575 0.00000
323 6.5775 0.00000
324 6.5906 0.00000
325 6.6320 0.00000
326 6.6535 0.00000
327 6.6643 0.00000
328 6.7449 0.00000
329 6.7648 0.00000
330 6.8030 0.00000
331 6.8246 0.00000
332 6.8418 0.00000
333 6.8527 0.00000
334 6.8776 0.00000
335 6.8803 0.00000
336 6.9247 0.00000
337 6.9928 0.00000
338 6.9973 0.00000
339 7.0358 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4420 2.00000
2 -21.9563 2.00000
3 -21.8030 2.00000
4 -21.7068 2.00000
5 -21.6922 2.00000
6 -21.5965 2.00000
7 -21.5493 2.00000
8 -21.5101 2.00000
9 -21.4277 2.00000
10 -21.3820 2.00000
11 -21.3534 2.00000
12 -21.3148 2.00000
13 -21.2958 2.00000
14 -21.2863 2.00000
15 -21.2566 2.00000
16 -21.2326 2.00000
17 -21.2020 2.00000
18 -21.1729 2.00000
19 -20.9926 2.00000
20 -20.9659 2.00000
21 -20.8556 2.00000
22 -20.8238 2.00000
23 -20.8208 2.00000
24 -20.7788 2.00000
25 -20.7081 2.00000
26 -20.6768 2.00000
27 -20.6448 2.00000
28 -20.6018 2.00000
29 -20.5859 2.00000
30 -20.5480 2.00000
31 -20.4708 2.00000
32 -20.4354 2.00000
33 -20.4149 2.00000
34 -20.3645 2.00000
35 -20.3146 2.00000
36 -20.2949 2.00000
37 -20.2386 2.00000
38 -20.2313 2.00000
39 -20.2085 2.00000
40 -20.1972 2.00000
41 -20.1594 2.00000
42 -20.1281 2.00000
43 -20.0976 2.00000
44 -20.0746 2.00000
45 -20.0309 2.00000
46 -20.0163 2.00000
47 -20.0073 2.00000
48 -19.9855 2.00000
49 -19.9707 2.00000
50 -19.9627 2.00000
51 -19.9253 2.00000
52 -19.9153 2.00000
53 -19.8846 2.00000
54 -19.8716 2.00000
55 -19.8494 2.00000
56 -19.8189 2.00000
57 -19.8108 2.00000
58 -19.7697 2.00000
59 -19.7560 2.00000
60 -19.7448 2.00000
61 -19.7323 2.00000
62 -19.7257 2.00000
63 -19.7207 2.00000
64 -19.6808 2.00000
65 -19.6642 2.00000
66 -19.6428 2.00000
67 -19.5627 2.00000
68 -19.5386 2.00000
69 -19.4916 2.00000
70 -19.2767 2.00000
71 -11.5071 2.00000
72 -11.3822 2.00000
73 -11.2130 2.00000
74 -11.0775 2.00000
75 -10.9865 2.00000
76 -10.9127 2.00000
77 -10.7007 2.00000
78 -10.6531 2.00000
79 -10.5985 2.00000
80 -10.5782 2.00000
81 -10.5665 2.00000
82 -10.5114 2.00000
83 -10.4259 2.00000
84 -10.3503 2.00000
85 -10.0278 2.00000
86 -9.9573 2.00000
87 -9.8726 2.00000
88 -9.7754 2.00000
89 -9.6513 2.00000
90 -9.3357 2.00000
91 -9.2673 2.00000
92 -9.2175 2.00000
93 -9.1845 2.00000
94 -9.1617 2.00000
95 -9.1486 2.00000
96 -9.1128 2.00000
97 -9.0751 2.00000
98 -8.9471 2.00000
99 -8.8344 2.00000
100 -8.7790 2.00000
101 -8.7345 2.00000
102 -8.6712 2.00000
103 -8.6064 2.00000
104 -8.5432 2.00000
105 -8.4732 2.00000
106 -8.3573 2.00000
107 -8.2501 2.00000
108 -8.2401 2.00000
109 -8.1502 2.00000
110 -8.1044 2.00000
111 -8.0840 2.00000
112 -8.0297 2.00000
113 -8.0262 2.00000
114 -8.0158 2.00000
115 -7.9894 2.00000
116 -7.9551 2.00000
117 -7.9177 2.00000
118 -7.9090 2.00000
119 -7.8730 2.00000
120 -7.8595 2.00000
121 -7.8274 2.00000
122 -7.8044 2.00000
123 -7.7755 2.00000
124 -7.7419 2.00000
125 -7.7272 2.00000
126 -7.7135 2.00000
127 -7.6951 2.00000
128 -7.6591 2.00000
129 -7.6374 2.00000
130 -7.5626 2.00000
131 -7.5604 2.00000
132 -7.5029 2.00000
133 -7.4564 2.00000
134 -7.4293 2.00000
135 -7.4195 2.00000
136 -7.4075 2.00000
137 -7.3297 2.00000
138 -7.2085 2.00000
139 -7.1350 2.00000
140 -7.0721 2.00000
141 -6.9417 2.00000
142 -6.7211 2.00000
143 -6.1753 2.00000
144 -6.0454 2.00000
145 -5.9483 2.00000
146 -5.8387 2.00000
147 -5.7709 2.00000
148 -5.7224 2.00000
149 -5.6971 2.00000
150 -5.6797 2.00000
151 -5.6538 2.00000
152 -5.6177 2.00000
153 -5.5584 2.00000
154 -5.5392 2.00000
155 -5.5090 2.00000
156 -5.4691 2.00000
157 -5.4370 2.00000
158 -5.3823 2.00000
159 -5.3542 2.00000
160 -5.3472 2.00000
161 -5.3282 2.00000
162 -5.3211 2.00000
163 -5.2897 2.00000
164 -5.2477 2.00000
165 -5.2440 2.00000
166 -5.2083 2.00000
167 -5.1875 2.00000
168 -5.1739 2.00000
169 -5.1346 2.00000
170 -5.1201 2.00000
171 -5.1169 2.00000
172 -5.0677 2.00000
173 -5.0591 2.00000
174 -5.0367 2.00000
175 -5.0075 2.00000
176 -4.9929 2.00000
177 -4.9787 2.00000
178 -4.9525 2.00000
179 -4.9190 2.00000
180 -4.8736 2.00000
181 -4.8508 2.00000
182 -4.8374 2.00000
183 -4.8130 2.00000
184 -4.7644 2.00000
185 -4.7533 2.00000
186 -4.7354 2.00000
187 -4.6839 2.00000
188 -4.6760 2.00000
189 -4.6477 2.00000
190 -4.6237 2.00000
191 -4.6006 2.00000
192 -4.5779 2.00000
193 -4.5354 2.00000
194 -4.5186 2.00000
195 -4.5087 2.00000
196 -4.4940 2.00000
197 -4.4755 2.00000
198 -4.4658 2.00000
199 -4.4424 2.00000
200 -4.4254 2.00000
201 -4.3900 2.00000
202 -4.3614 2.00000
203 -4.3572 2.00000
204 -4.3365 2.00000
205 -4.3015 2.00000
206 -4.2880 2.00000
207 -4.2617 2.00000
208 -4.2300 2.00000
209 -4.2257 2.00000
210 -4.2134 2.00000
211 -4.1637 2.00000
212 -4.1505 2.00000
213 -4.1276 2.00000
214 -4.1116 2.00000
215 -4.0835 2.00000
216 -4.0714 2.00000
217 -4.0597 2.00000
218 -4.0538 2.00000
219 -3.9689 2.00000
220 -3.9491 2.00000
221 -3.9102 2.00000
222 -3.8730 2.00000
223 -3.8624 2.00000
224 -3.8553 2.00000
225 -3.8396 2.00000
226 -3.8236 2.00000
227 -3.8150 2.00000
228 -3.8099 2.00000
229 -3.7810 2.00000
230 -3.7380 2.00000
231 -3.7307 2.00000
232 -3.7111 2.00000
233 -3.6736 2.00000
234 -3.6680 2.00000
235 -3.6515 2.00000
236 -3.6215 2.00000
237 -3.5997 2.00000
238 -3.5654 2.00000
239 -3.5390 2.00000
240 -3.5259 2.00000
241 -3.4907 2.00000
242 -3.4529 2.00000
243 -3.4330 2.00000
244 -3.3849 2.00000
245 -3.3671 2.00000
246 -3.3442 2.00000
247 -3.3386 2.00000
248 -3.3267 2.00000
249 -3.2937 2.00000
250 -3.2861 2.00000
251 -3.2701 2.00000
252 -3.2547 2.00000
253 -3.2244 2.00000
254 -3.2053 2.00000
255 -3.1758 2.00000
256 -3.1654 2.00000
257 -3.1322 2.00000
258 -3.1098 2.00000
259 -3.0886 2.00000
260 -3.0774 2.00000
261 -3.0677 2.00000
262 -3.0559 2.00000
263 -3.0382 2.00000
264 -3.0085 2.00000
265 -2.9885 2.00000
266 -2.9786 2.00000
267 -2.9513 2.00000
268 -2.9236 2.00000
269 -2.8778 2.00000
270 -2.8738 2.00000
271 -2.8027 2.00000
272 -2.7835 2.00000
273 -2.7291 2.00000
274 -2.6524 2.00000
275 -2.6268 2.00000
276 -2.5785 2.00000
277 -2.5092 2.00000
278 -2.4599 2.00000
279 -2.4558 2.00000
280 -1.3545 1.99953
281 2.8324 -0.00000
282 3.5656 -0.00000
283 3.6644 -0.00000
284 3.7288 -0.00000
285 3.9724 -0.00000
286 4.1793 0.00000
287 4.3309 0.00000
288 4.7481 0.00000
289 4.7607 0.00000
290 4.7734 0.00000
291 4.8319 0.00000
292 4.8587 0.00000
293 4.9128 0.00000
294 5.0890 0.00000
295 5.1588 0.00000
296 5.3160 0.00000
297 5.3728 0.00000
298 5.4504 0.00000
299 5.5520 0.00000
300 5.6296 0.00000
301 5.6720 0.00000
302 5.7286 0.00000
303 5.7704 0.00000
304 5.7863 0.00000
305 5.8093 0.00000
306 5.8891 0.00000
307 5.9818 0.00000
308 6.0633 0.00000
309 6.1009 0.00000
310 6.1338 0.00000
311 6.1564 0.00000
312 6.1826 0.00000
313 6.2515 0.00000
314 6.2911 0.00000
315 6.3032 0.00000
316 6.3686 0.00000
317 6.4104 0.00000
318 6.4380 0.00000
319 6.5072 0.00000
320 6.5345 0.00000
321 6.5538 0.00000
322 6.5900 0.00000
323 6.6219 0.00000
324 6.6528 0.00000
325 6.6645 0.00000
326 6.7109 0.00000
327 6.7421 0.00000
328 6.7610 0.00000
329 6.7895 0.00000
330 6.8138 0.00000
331 6.8279 0.00000
332 6.8568 0.00000
333 6.8680 0.00000
334 6.9067 0.00000
335 6.9315 0.00000
336 6.9473 0.00000
337 6.9670 0.00000
338 7.0033 0.00000
339 7.0674 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4473 2.00000
2 -21.8864 2.00000
3 -21.8393 2.00000
4 -21.7521 2.00000
5 -21.7127 2.00000
6 -21.5672 2.00000
7 -21.5467 2.00000
8 -21.4916 2.00000
9 -21.4542 2.00000
10 -21.3608 2.00000
11 -21.3601 2.00000
12 -21.3380 2.00000
13 -21.2941 2.00000
14 -21.2854 2.00000
15 -21.2528 2.00000
16 -21.2256 2.00000
17 -21.1996 2.00000
18 -21.1132 2.00000
19 -21.0061 2.00000
20 -20.9751 2.00000
21 -20.8931 2.00000
22 -20.8675 2.00000
23 -20.7941 2.00000
24 -20.7708 2.00000
25 -20.7297 2.00000
26 -20.6865 2.00000
27 -20.6371 2.00000
28 -20.5902 2.00000
29 -20.5698 2.00000
30 -20.5343 2.00000
31 -20.4941 2.00000
32 -20.4646 2.00000
33 -20.4056 2.00000
34 -20.3626 2.00000
35 -20.3222 2.00000
36 -20.2703 2.00000
37 -20.2387 2.00000
38 -20.2308 2.00000
39 -20.2193 2.00000
40 -20.2070 2.00000
41 -20.1710 2.00000
42 -20.1255 2.00000
43 -20.0899 2.00000
44 -20.0437 2.00000
45 -20.0355 2.00000
46 -20.0206 2.00000
47 -19.9990 2.00000
48 -19.9688 2.00000
49 -19.9417 2.00000
50 -19.9387 2.00000
51 -19.9025 2.00000
52 -19.8969 2.00000
53 -19.8843 2.00000
54 -19.8661 2.00000
55 -19.8459 2.00000
56 -19.8405 2.00000
57 -19.8238 2.00000
58 -19.7856 2.00000
59 -19.7717 2.00000
60 -19.7665 2.00000
61 -19.7516 2.00000
62 -19.7390 2.00000
63 -19.6830 2.00000
64 -19.6596 2.00000
65 -19.6453 2.00000
66 -19.6227 2.00000
67 -19.6133 2.00000
68 -19.5841 2.00000
69 -19.4804 2.00000
70 -19.2768 2.00000
71 -11.5392 2.00000
72 -11.4358 2.00000
73 -11.2168 2.00000
74 -11.0490 2.00000
75 -10.8916 2.00000
76 -10.8711 2.00000
77 -10.7471 2.00000
78 -10.6624 2.00000
79 -10.5964 2.00000
80 -10.5217 2.00000
81 -10.5150 2.00000
82 -10.5001 2.00000
83 -10.4686 2.00000
84 -10.4510 2.00000
85 -9.9958 2.00000
86 -9.9420 2.00000
87 -9.9122 2.00000
88 -9.8620 2.00000
89 -9.4207 2.00000
90 -9.3459 2.00000
91 -9.3287 2.00000
92 -9.2643 2.00000
93 -9.2117 2.00000
94 -9.1849 2.00000
95 -9.1250 2.00000
96 -9.1060 2.00000
97 -9.0886 2.00000
98 -8.9240 2.00000
99 -8.8643 2.00000
100 -8.7298 2.00000
101 -8.6199 2.00000
102 -8.5596 2.00000
103 -8.4806 2.00000
104 -8.4620 2.00000
105 -8.4232 2.00000
106 -8.3932 2.00000
107 -8.3714 2.00000
108 -8.3591 2.00000
109 -8.3066 2.00000
110 -8.2109 2.00000
111 -8.1735 2.00000
112 -8.1295 2.00000
113 -8.0719 2.00000
114 -8.0190 2.00000
115 -7.9710 2.00000
116 -7.9434 2.00000
117 -7.9202 2.00000
118 -7.8729 2.00000
119 -7.8519 2.00000
120 -7.8383 2.00000
121 -7.8199 2.00000
122 -7.7931 2.00000
123 -7.7661 2.00000
124 -7.7450 2.00000
125 -7.7234 2.00000
126 -7.7166 2.00000
127 -7.6755 2.00000
128 -7.6418 2.00000
129 -7.6062 2.00000
130 -7.6000 2.00000
131 -7.5819 2.00000
132 -7.5145 2.00000
133 -7.4925 2.00000
134 -7.4139 2.00000
135 -7.3814 2.00000
136 -7.3612 2.00000
137 -7.3487 2.00000
138 -7.2403 2.00000
139 -7.1603 2.00000
140 -7.0715 2.00000
141 -6.9670 2.00000
142 -6.6752 2.00000
143 -6.2019 2.00000
144 -6.0395 2.00000
145 -5.9685 2.00000
146 -5.8828 2.00000
147 -5.7642 2.00000
148 -5.6767 2.00000
149 -5.6427 2.00000
150 -5.5997 2.00000
151 -5.5915 2.00000
152 -5.5688 2.00000
153 -5.5480 2.00000
154 -5.5343 2.00000
155 -5.5019 2.00000
156 -5.4758 2.00000
157 -5.4519 2.00000
158 -5.4146 2.00000
159 -5.4010 2.00000
160 -5.3845 2.00000
161 -5.3499 2.00000
162 -5.3210 2.00000
163 -5.2988 2.00000
164 -5.2477 2.00000
165 -5.2083 2.00000
166 -5.1813 2.00000
167 -5.1701 2.00000
168 -5.1493 2.00000
169 -5.1343 2.00000
170 -5.1055 2.00000
171 -5.0771 2.00000
172 -5.0620 2.00000
173 -5.0374 2.00000
174 -5.0167 2.00000
175 -4.9967 2.00000
176 -4.9613 2.00000
177 -4.9381 2.00000
178 -4.9242 2.00000
179 -4.9015 2.00000
180 -4.8588 2.00000
181 -4.8391 2.00000
182 -4.8089 2.00000
183 -4.8002 2.00000
184 -4.7786 2.00000
185 -4.7591 2.00000
186 -4.7437 2.00000
187 -4.7242 2.00000
188 -4.7089 2.00000
189 -4.6853 2.00000
190 -4.6740 2.00000
191 -4.6372 2.00000
192 -4.6350 2.00000
193 -4.5923 2.00000
194 -4.5720 2.00000
195 -4.5477 2.00000
196 -4.5154 2.00000
197 -4.4941 2.00000
198 -4.4742 2.00000
199 -4.4464 2.00000
200 -4.4107 2.00000
201 -4.3772 2.00000
202 -4.3571 2.00000
203 -4.3364 2.00000
204 -4.3199 2.00000
205 -4.2860 2.00000
206 -4.2612 2.00000
207 -4.2374 2.00000
208 -4.2060 2.00000
209 -4.1971 2.00000
210 -4.1586 2.00000
211 -4.1486 2.00000
212 -4.1284 2.00000
213 -4.1220 2.00000
214 -4.0947 2.00000
215 -4.0675 2.00000
216 -4.0572 2.00000
217 -4.0359 2.00000
218 -4.0111 2.00000
219 -3.9957 2.00000
220 -3.9841 2.00000
221 -3.9759 2.00000
222 -3.9309 2.00000
223 -3.9274 2.00000
224 -3.9231 2.00000
225 -3.8840 2.00000
226 -3.8503 2.00000
227 -3.8292 2.00000
228 -3.7920 2.00000
229 -3.7401 2.00000
230 -3.7235 2.00000
231 -3.6953 2.00000
232 -3.6887 2.00000
233 -3.6860 2.00000
234 -3.6595 2.00000
235 -3.6253 2.00000
236 -3.5948 2.00000
237 -3.5929 2.00000
238 -3.5766 2.00000
239 -3.5086 2.00000
240 -3.4753 2.00000
241 -3.4608 2.00000
242 -3.4428 2.00000
243 -3.4217 2.00000
244 -3.4085 2.00000
245 -3.4029 2.00000
246 -3.3376 2.00000
247 -3.3271 2.00000
248 -3.3221 2.00000
249 -3.3009 2.00000
250 -3.2667 2.00000
251 -3.2593 2.00000
252 -3.2473 2.00000
253 -3.2360 2.00000
254 -3.2079 2.00000
255 -3.1957 2.00000
256 -3.1703 2.00000
257 -3.1681 2.00000
258 -3.1346 2.00000
259 -3.1259 2.00000
260 -3.1002 2.00000
261 -3.0950 2.00000
262 -3.0683 2.00000
263 -3.0375 2.00000
264 -2.9922 2.00000
265 -2.9764 2.00000
266 -2.9483 2.00000
267 -2.9466 2.00000
268 -2.9155 2.00000
269 -2.8940 2.00000
270 -2.8737 2.00000
271 -2.8610 2.00000
272 -2.7683 2.00000
273 -2.7087 2.00000
274 -2.6715 2.00000
275 -2.6175 2.00000
276 -2.6067 2.00000
277 -2.4811 2.00000
278 -2.4747 2.00000
279 -2.4402 2.00000
280 -1.3550 2.00060
281 3.0245 -0.00000
282 3.2874 -0.00000
283 3.6281 -0.00000
284 3.6762 -0.00000
285 4.0776 -0.00000
286 4.1031 -0.00000
287 4.4214 0.00000
288 4.6409 0.00000
289 4.7633 0.00000
290 4.7795 0.00000
291 4.8087 0.00000
292 4.8333 0.00000
293 5.0617 0.00000
294 5.1449 0.00000
295 5.2511 0.00000
296 5.3053 0.00000
297 5.3768 0.00000
298 5.4802 0.00000
299 5.5292 0.00000
300 5.5889 0.00000
301 5.6525 0.00000
302 5.6655 0.00000
303 5.7428 0.00000
304 5.7926 0.00000
305 5.8791 0.00000
306 5.8991 0.00000
307 5.9313 0.00000
308 5.9975 0.00000
309 6.0273 0.00000
310 6.1035 0.00000
311 6.1897 0.00000
312 6.2490 0.00000
313 6.2876 0.00000
314 6.3077 0.00000
315 6.3878 0.00000
316 6.3923 0.00000
317 6.4171 0.00000
318 6.4601 0.00000
319 6.4656 0.00000
320 6.4875 0.00000
321 6.5279 0.00000
322 6.5344 0.00000
323 6.6119 0.00000
324 6.6355 0.00000
325 6.6538 0.00000
326 6.6686 0.00000
327 6.7283 0.00000
328 6.7584 0.00000
329 6.7783 0.00000
330 6.7923 0.00000
331 6.8043 0.00000
332 6.8339 0.00000
333 6.8485 0.00000
334 6.9345 0.00000
335 6.9395 0.00000
336 6.9797 0.00000
337 6.9951 0.00000
338 7.0261 0.00000
339 7.0537 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4316 2.00000
2 -21.9290 2.00000
3 -21.7998 2.00000
4 -21.7243 2.00000
5 -21.6634 2.00000
6 -21.6408 2.00000
7 -21.5561 2.00000
8 -21.4981 2.00000
9 -21.4727 2.00000
10 -21.4396 2.00000
11 -21.3851 2.00000
12 -21.3610 2.00000
13 -21.3006 2.00000
14 -21.2823 2.00000
15 -21.2156 2.00000
16 -21.1722 2.00000
17 -21.1358 2.00000
18 -21.0989 2.00000
19 -21.0632 2.00000
20 -20.9682 2.00000
21 -20.9436 2.00000
22 -20.9030 2.00000
23 -20.8117 2.00000
24 -20.7785 2.00000
25 -20.7151 2.00000
26 -20.6651 2.00000
27 -20.6344 2.00000
28 -20.5677 2.00000
29 -20.5177 2.00000
30 -20.4870 2.00000
31 -20.4531 2.00000
32 -20.4223 2.00000
33 -20.3998 2.00000
34 -20.3784 2.00000
35 -20.3539 2.00000
36 -20.3161 2.00000
37 -20.2396 2.00000
38 -20.2024 2.00000
39 -20.1664 2.00000
40 -20.1245 2.00000
41 -20.1091 2.00000
42 -20.1037 2.00000
43 -20.0894 2.00000
44 -20.0671 2.00000
45 -20.0550 2.00000
46 -20.0538 2.00000
47 -20.0203 2.00000
48 -19.9945 2.00000
49 -19.9745 2.00000
50 -19.9437 2.00000
51 -19.9348 2.00000
52 -19.9108 2.00000
53 -19.8855 2.00000
54 -19.8704 2.00000
55 -19.8495 2.00000
56 -19.8359 2.00000
57 -19.8253 2.00000
58 -19.7918 2.00000
59 -19.7702 2.00000
60 -19.7537 2.00000
61 -19.7437 2.00000
62 -19.7383 2.00000
63 -19.7338 2.00000
64 -19.7177 2.00000
65 -19.6327 2.00000
66 -19.6134 2.00000
67 -19.6072 2.00000
68 -19.5819 2.00000
69 -19.4796 2.00000
70 -19.2768 2.00000
71 -11.3918 2.00000
72 -11.2165 2.00000
73 -11.1540 2.00000
74 -11.0961 2.00000
75 -11.0648 2.00000
76 -10.8945 2.00000
77 -10.8410 2.00000
78 -10.8232 2.00000
79 -10.7539 2.00000
80 -10.7011 2.00000
81 -10.4992 2.00000
82 -10.4238 2.00000
83 -10.3241 2.00000
84 -10.2918 2.00000
85 -10.0219 2.00000
86 -9.9770 2.00000
87 -9.8492 2.00000
88 -9.7224 2.00000
89 -9.5430 2.00000
90 -9.4606 2.00000
91 -9.4359 2.00000
92 -9.2737 2.00000
93 -9.2367 2.00000
94 -9.1276 2.00000
95 -9.0801 2.00000
96 -8.9875 2.00000
97 -8.9274 2.00000
98 -8.8486 2.00000
99 -8.7902 2.00000
100 -8.7593 2.00000
101 -8.7111 2.00000
102 -8.6955 2.00000
103 -8.6047 2.00000
104 -8.4749 2.00000
105 -8.4436 2.00000
106 -8.4209 2.00000
107 -8.3490 2.00000
108 -8.3226 2.00000
109 -8.3149 2.00000
110 -8.2198 2.00000
111 -8.1650 2.00000
112 -8.0623 2.00000
113 -7.9875 2.00000
114 -7.9824 2.00000
115 -7.9618 2.00000
116 -7.9351 2.00000
117 -7.9164 2.00000
118 -7.9036 2.00000
119 -7.8737 2.00000
120 -7.8466 2.00000
121 -7.8161 2.00000
122 -7.8048 2.00000
123 -7.7743 2.00000
124 -7.7619 2.00000
125 -7.7248 2.00000
126 -7.6900 2.00000
127 -7.6794 2.00000
128 -7.6457 2.00000
129 -7.6367 2.00000
130 -7.6063 2.00000
131 -7.5851 2.00000
132 -7.5072 2.00000
133 -7.5014 2.00000
134 -7.4464 2.00000
135 -7.3915 2.00000
136 -7.3818 2.00000
137 -7.3763 2.00000
138 -7.1811 2.00000
139 -7.1591 2.00000
140 -7.0713 2.00000
141 -6.9607 2.00000
142 -6.7200 2.00000
143 -6.1248 2.00000
144 -6.0408 2.00000
145 -5.9398 2.00000
146 -5.8505 2.00000
147 -5.7574 2.00000
148 -5.7385 2.00000
149 -5.6666 2.00000
150 -5.6164 2.00000
151 -5.5992 2.00000
152 -5.5600 2.00000
153 -5.5474 2.00000
154 -5.5082 2.00000
155 -5.5047 2.00000
156 -5.4978 2.00000
157 -5.4357 2.00000
158 -5.4064 2.00000
159 -5.3740 2.00000
160 -5.3352 2.00000
161 -5.3080 2.00000
162 -5.3050 2.00000
163 -5.2812 2.00000
164 -5.2527 2.00000
165 -5.2342 2.00000
166 -5.2241 2.00000
167 -5.1990 2.00000
168 -5.1695 2.00000
169 -5.1574 2.00000
170 -5.1292 2.00000
171 -5.1115 2.00000
172 -5.0866 2.00000
173 -5.0483 2.00000
174 -5.0108 2.00000
175 -4.9926 2.00000
176 -4.9332 2.00000
177 -4.9187 2.00000
178 -4.9056 2.00000
179 -4.8796 2.00000
180 -4.8546 2.00000
181 -4.8379 2.00000
182 -4.8254 2.00000
183 -4.8112 2.00000
184 -4.8033 2.00000
185 -4.7651 2.00000
186 -4.7557 2.00000
187 -4.7385 2.00000
188 -4.7181 2.00000
189 -4.6803 2.00000
190 -4.6637 2.00000
191 -4.6484 2.00000
192 -4.6202 2.00000
193 -4.5767 2.00000
194 -4.5604 2.00000
195 -4.5309 2.00000
196 -4.4735 2.00000
197 -4.4496 2.00000
198 -4.4417 2.00000
199 -4.4135 2.00000
200 -4.3974 2.00000
201 -4.3679 2.00000
202 -4.3399 2.00000
203 -4.3339 2.00000
204 -4.2997 2.00000
205 -4.2666 2.00000
206 -4.2550 2.00000
207 -4.2269 2.00000
208 -4.2076 2.00000
209 -4.1902 2.00000
210 -4.1887 2.00000
211 -4.1819 2.00000
212 -4.1519 2.00000
213 -4.1439 2.00000
214 -4.1345 2.00000
215 -4.1074 2.00000
216 -4.0515 2.00000
217 -4.0316 2.00000
218 -4.0045 2.00000
219 -3.9728 2.00000
220 -3.9563 2.00000
221 -3.9440 2.00000
222 -3.9278 2.00000
223 -3.8969 2.00000
224 -3.8925 2.00000
225 -3.8672 2.00000
226 -3.8574 2.00000
227 -3.8192 2.00000
228 -3.8119 2.00000
229 -3.7802 2.00000
230 -3.7725 2.00000
231 -3.7234 2.00000
232 -3.7164 2.00000
233 -3.7030 2.00000
234 -3.6778 2.00000
235 -3.6679 2.00000
236 -3.6307 2.00000
237 -3.6001 2.00000
238 -3.5636 2.00000
239 -3.5542 2.00000
240 -3.5269 2.00000
241 -3.5008 2.00000
242 -3.4725 2.00000
243 -3.4169 2.00000
244 -3.3958 2.00000
245 -3.3801 2.00000
246 -3.3342 2.00000
247 -3.3193 2.00000
248 -3.3044 2.00000
249 -3.2701 2.00000
250 -3.2648 2.00000
251 -3.2355 2.00000
252 -3.2228 2.00000
253 -3.2092 2.00000
254 -3.1864 2.00000
255 -3.1820 2.00000
256 -3.1615 2.00000
257 -3.1397 2.00000
258 -3.1270 2.00000
259 -3.1114 2.00000
260 -3.0990 2.00000
261 -3.0661 2.00000
262 -3.0569 2.00000
263 -3.0342 2.00000
264 -2.9894 2.00000
265 -2.9848 2.00000
266 -2.9563 2.00000
267 -2.9347 2.00000
268 -2.9259 2.00000
269 -2.8922 2.00000
270 -2.8784 2.00000
271 -2.8721 2.00000
272 -2.8005 2.00000
273 -2.7239 2.00000
274 -2.7157 2.00000
275 -2.5688 2.00000
276 -2.5513 2.00000
277 -2.5305 2.00000
278 -2.4953 2.00000
279 -2.4840 2.00000
280 -1.3547 1.99995
281 3.2434 -0.00000
282 3.5343 -0.00000
283 4.0067 -0.00000
284 4.0547 -0.00000
285 4.0913 -0.00000
286 4.1111 -0.00000
287 4.1320 -0.00000
288 4.2024 0.00000
289 4.4231 0.00000
290 4.4784 0.00000
291 4.6540 0.00000
292 4.6823 0.00000
293 4.8246 0.00000
294 4.9876 0.00000
295 5.1030 0.00000
296 5.2138 0.00000
297 5.3075 0.00000
298 5.3782 0.00000
299 5.4765 0.00000
300 5.6175 0.00000
301 5.6484 0.00000
302 5.6622 0.00000
303 5.7270 0.00000
304 5.8363 0.00000
305 5.9815 0.00000
306 6.0028 0.00000
307 6.1177 0.00000
308 6.1263 0.00000
309 6.2006 0.00000
310 6.2603 0.00000
311 6.2789 0.00000
312 6.3226 0.00000
313 6.3353 0.00000
314 6.3694 0.00000
315 6.3968 0.00000
316 6.4661 0.00000
317 6.4784 0.00000
318 6.5140 0.00000
319 6.5389 0.00000
320 6.5604 0.00000
321 6.5823 0.00000
322 6.6305 0.00000
323 6.6813 0.00000
324 6.7126 0.00000
325 6.7183 0.00000
326 6.7545 0.00000
327 6.7583 0.00000
328 6.7832 0.00000
329 6.8088 0.00000
330 6.8636 0.00000
331 6.8868 0.00000
332 6.8969 0.00000
333 6.9144 0.00000
334 6.9357 0.00000
335 6.9495 0.00000
336 6.9824 0.00000
337 6.9946 0.00000
338 6.9986 0.00000
339 7.0730 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.073 -0.082 -0.008 -0.032
-7.077 3.881 -0.118 -0.012 -0.040 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57553.10881 57493.01044-69158.84187 -99.68402 441.20625 -166.99107
Hartree 67491.18599 67195.15400-56872.50305 -6.99924 465.50023 -108.81650
E(xc) -2610.84290 -2609.35687 -2610.96031 0.53471 -0.15336 -0.35738
Local ************************118128.83432 108.94933 -925.46927 246.02970
n-local -800.01985 -795.17307 -780.49867 -10.90307 -4.04968 -0.11995
augment 335.31426 332.13853 329.58675 1.11864 1.55750 1.90454
Kinetic 10530.63128 10478.86525 10438.94482 15.09270 23.49038 27.10654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4867201 -24.8968944 -41.8408149 8.1090576 2.0820431 -1.2441185
in kB -13.3149055 -17.9317799 -30.1354970 5.8404809 1.4995741 -0.8960659
external PRESSURE = -20.4607275 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 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.452E+00 -.750E+00 -.357E-01 -.245E-04 -.115E-03 -.268E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.767E-01 -.258E+00 -.308E+00 -.158E-04 -.514E-04 0.166E-03
0.450E+02 0.564E+02 -.458E+03 -.450E+02 -.574E+02 0.458E+03 -.512E-01 0.105E+01 0.261E+00 0.154E-04 -.299E-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 0.881E-04 -.496E-04 0.196E-03
0.182E+02 -.273E-02 -.778E+02 -.154E+02 0.140E+01 0.783E+02 -.285E+01 -.861E+00 -.109E+01 -.932E-04 -.621E-04 -.494E-03
0.814E+01 0.282E+00 0.375E+03 -.797E+01 -.985E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.711E-04 -.335E-04 0.397E-03
-.611E+01 0.424E+01 -.215E+03 -.493E+00 -.147E+01 0.215E+03 0.660E+01 -.274E+01 -.797E+00 0.883E-04 -.136E-03 -.124E-03
-.418E+00 -.163E+00 0.740E+02 0.288E+00 -.489E-01 -.738E+02 0.192E-01 -.159E-01 0.107E-01 0.468E-05 0.628E-04 -.240E-03
-.312E+00 0.558E+01 0.227E+03 0.178E+00 -.523E+01 -.227E+03 0.103E+00 -.347E+00 -.266E+00 0.318E-05 -.625E-05 0.210E-03
0.279E+02 -.649E+02 -.450E+03 -.297E+02 0.640E+02 0.449E+03 0.178E+01 0.972E+00 0.461E+00 0.640E-04 0.370E-03 0.837E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.832E-04 0.207E-03 0.541E-04
0.941E+01 0.251E+01 -.105E+03 -.894E+01 -.305E+01 0.103E+03 -.406E-01 0.304E+00 0.102E+01 -.130E-03 0.578E-04 -.242E-03
0.662E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.762E-01 -.191E-01 0.374E+00 -.698E-04 0.123E-03 0.367E-03
0.277E+01 0.236E+02 -.271E+03 -.241E+01 -.221E+02 0.272E+03 -.366E+00 -.154E+01 -.138E+01 -.149E-04 0.657E-04 0.172E-04
-.409E+01 -.160E+01 0.815E+02 0.416E+01 0.115E+01 -.820E+02 -.333E-01 0.411E+00 0.261E+00 0.560E-04 -.859E-04 -.202E-03
-.652E+01 0.635E+01 0.227E+03 0.652E+01 -.607E+01 -.227E+03 0.703E-01 -.316E+00 0.248E+00 -.106E-05 -.275E-04 0.179E-03
-.464E+02 0.862E+02 -.496E+03 0.435E+02 -.823E+02 0.493E+03 0.291E+01 -.384E+01 0.249E+01 -.127E-04 -.211E-03 0.238E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.470E-04 -.115E-03 0.312E-03
0.927E+00 -.171E+02 -.648E+02 -.167E+01 0.183E+02 0.643E+02 0.487E+00 -.367E+00 0.310E+00 0.808E-04 -.121E-03 -.475E-03
-.126E+01 0.712E+00 0.381E+03 0.130E+01 -.679E+00 -.380E+03 -.297E-01 0.358E-01 -.336E+00 -.308E-04 -.391E-04 0.414E-03
-.120E+02 -.247E+02 -.230E+03 0.146E+02 0.243E+02 0.229E+03 -.268E+01 0.488E+00 0.164E+01 -.265E-04 -.929E-04 -.161E-03
-.256E+01 -.857E+01 0.744E+02 0.238E+01 0.757E+01 -.741E+02 0.120E+00 0.920E+00 -.197E+00 0.603E-04 0.111E-03 -.274E-03
-.255E-01 0.450E+01 0.232E+03 0.405E+00 -.428E+01 -.232E+03 -.306E+00 -.205E+00 0.237E+00 -.394E-04 0.287E-04 0.192E-03
-.391E+02 -.693E+02 -.480E+03 0.346E+02 0.710E+02 0.483E+03 0.446E+01 -.175E+01 -.345E+01 -.301E-05 0.178E-03 0.695E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.268E-04 0.155E-03 0.202E-03
-.339E+01 0.470E+01 -.103E+03 0.236E+01 -.621E+01 0.101E+03 0.142E+01 0.856E+00 0.240E+01 0.737E-04 0.463E-04 -.335E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.366E+00 -.619E-01 -.456E-04 0.123E-03 0.438E-03
-.236E+02 0.123E+02 -.281E+03 0.212E+02 -.135E+02 0.280E+03 0.236E+01 0.122E+01 0.848E+00 0.196E-04 0.748E-04 -.984E-04
-.243E+02 0.227E+02 -.558E+03 0.275E+02 -.219E+02 0.556E+03 -.314E+01 -.753E+00 0.221E+01 0.540E-05 0.154E-03 0.733E-03
-.591E+01 0.641E+02 -.575E+03 0.366E+01 -.632E+02 0.572E+03 0.222E+01 -.891E+00 0.290E+01 -.477E-04 -.162E-03 0.614E-03
0.142E+02 -.121E+02 -.562E+03 -.124E+02 0.142E+02 0.562E+03 -.191E+01 -.197E+01 0.138E+00 -.211E-03 0.329E-03 0.994E-03
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.107E-03 -.320E-03 -.215E-03
0.519E+02 -.243E+02 -.116E+03 -.623E+02 0.365E+02 0.129E+03 0.103E+02 -.122E+02 -.128E+02 -.229E-03 -.226E-03 -.499E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.252E+00 -.136E-04 -.886E-04 0.517E-03
0.947E+02 0.975E+02 -.345E+03 -.105E+03 -.107E+03 0.326E+03 0.105E+02 0.972E+01 0.189E+02 -.709E-04 -.550E-03 0.246E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.492E-04 -.136E-03 -.333E-03
-.615E+02 -.290E+02 0.698E+02 0.799E+02 0.386E+02 -.788E+02 -.184E+02 -.980E+01 0.894E+01 -.132E-03 -.209E-03 -.645E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.703E-01 0.783E-05 -.125E-03 0.567E-03
0.305E+02 -.266E+02 -.617E+03 -.224E+02 0.138E+02 0.632E+03 -.808E+01 0.128E+02 -.152E+02 0.110E-04 0.315E-03 0.738E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.436E+01 -.554E-04 -.554E-05 0.622E-03
0.638E+02 -.115E+02 -.909E+02 -.778E+02 0.880E+01 0.755E+02 0.135E+02 0.200E+01 0.166E+02 0.213E-03 -.724E-04 -.836E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.115E-03 -.906E-04 0.539E-03
0.476E+02 -.939E+02 -.326E+03 -.523E+02 0.112E+03 0.341E+03 0.468E+01 -.180E+02 -.158E+02 -.142E-03 -.915E-04 -.488E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.135E-04 -.925E-04 -.169E-03
0.790E+02 0.866E+02 -.866E+03 -.819E+02 -.707E+02 0.897E+03 0.286E+01 -.159E+02 -.311E+02 0.300E-03 -.604E-03 0.858E-03
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.680E-04 -.199E-03 0.336E-04
-.549E+02 0.108E+03 -.955E+03 0.586E+02 -.115E+03 0.977E+03 -.376E+01 0.727E+01 -.226E+02 0.734E-04 0.336E-04 0.709E-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 0.258E-03 -.364E-03 0.158E-03
0.728E+02 -.459E+02 -.696E+02 -.881E+02 0.550E+02 0.789E+02 0.150E+02 -.898E+01 -.984E+01 -.108E-03 0.224E-03 -.611E-03
0.103E+03 -.248E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.444E+00 0.385E-04 0.125E-03 0.565E-03
-.642E+02 -.160E+02 -.448E+03 0.814E+02 0.476E+01 0.437E+03 -.172E+02 0.113E+02 0.111E+02 0.375E-05 0.555E-03 0.432E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.132E-03 0.393E-03 -.547E-03
-.520E+02 -.408E+02 0.579E+02 0.665E+02 0.513E+02 -.688E+02 -.146E+02 -.104E+02 0.109E+02 -.167E-03 0.208E-03 -.307E-03
-.892E+02 0.392E+01 0.446E+03 0.111E+03 -.565E+01 -.446E+03 -.219E+02 0.170E+01 -.192E+00 -.947E-05 0.467E-04 0.598E-03
-.662E+02 0.777E+02 -.698E+03 0.869E+02 -.852E+02 0.715E+03 -.207E+02 0.747E+01 -.166E+02 -.109E-03 -.187E-03 0.651E-03
0.984E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.695E+03 0.224E+01 0.232E+02 0.247E+01 -.676E-04 0.291E-03 0.557E-03
0.485E+02 0.329E+02 -.145E+03 -.605E+02 -.367E+02 0.128E+03 0.121E+02 0.374E+01 0.173E+02 0.107E-03 0.108E-03 -.361E-03
0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.145E-03 0.166E-03 0.432E-03
0.576E+02 0.163E+02 -.404E+03 -.693E+02 -.150E+02 0.421E+03 0.117E+02 -.134E+01 -.164E+02 -.105E-03 0.126E-03 -.177E-03
-.356E+02 0.763E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.519E-04 0.930E-04 -.214E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.555E-04 0.430E-04 0.185E-03
-.864E+02 -.532E+02 -.958E+03 0.946E+02 0.600E+02 0.984E+03 -.828E+01 -.681E+01 -.252E+02 0.139E-03 0.402E-03 0.145E-02
0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.666E+01 0.249E+02 0.612E-04 -.286E-03 -.479E-04
0.530E+02 -.165E+02 -.116E+03 -.661E+02 0.302E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.230E-03 -.238E-03 -.603E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.909E-04 -.807E-04 0.678E-03
-.220E+02 0.108E+03 -.354E+03 0.117E+02 -.122E+03 0.335E+03 0.103E+02 0.141E+02 0.186E+02 0.199E-03 -.416E-03 -.142E-03
-.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.255E-03 -.216E-03 -.101E-03
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.765E-04 -.167E-03 -.616E-03
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.208E-04 -.112E-03 0.379E-03
-.814E+02 -.104E+03 -.499E+03 0.923E+02 0.127E+03 0.493E+03 -.110E+02 -.234E+02 0.618E+01 -.158E-03 -.651E-04 0.434E-03
0.160E+00 0.701E+02 0.696E+03 0.269E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.842E-04 -.698E-04 0.563E-03
0.744E+01 0.631E+02 -.129E+03 -.118E+02 -.794E+02 0.115E+03 0.550E+01 0.160E+02 0.124E+02 -.253E-03 -.254E-03 -.368E-03
0.541E+01 -.822E+02 0.643E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.301E-04 -.146E-03 0.678E-03
-.967E+01 -.144E+03 -.319E+03 0.222E+01 0.165E+03 0.333E+03 0.745E+01 -.210E+02 -.135E+02 0.223E-03 0.165E-04 -.463E-03
-.314E+02 0.591E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.309E-04 -.412E-04 -.578E-04
0.135E+02 0.207E+03 -.910E+03 -.197E+02 -.231E+03 0.926E+03 0.616E+01 0.242E+02 -.156E+02 -.208E-03 -.522E-03 0.821E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.792E-04 -.156E-03 0.698E-04
0.731E+02 0.108E+03 -.100E+04 -.863E+02 -.109E+03 0.103E+04 0.133E+02 0.122E+01 -.297E+02 0.199E-04 -.587E-03 0.134E-02
0.701E+02 -.465E+02 0.905E+03 -.923E+02 0.406E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.407E-04 -.380E-03 0.306E-03
0.470E+02 -.596E+02 -.111E+03 -.582E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.259E-03 0.217E-03 -.768E-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 0.461E-04 0.669E-04 0.750E-03
-.356E+02 0.581E+01 -.496E+03 0.404E+02 -.213E+02 0.485E+03 -.472E+01 0.155E+02 0.106E+02 -.117E-03 0.444E-03 0.571E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.138E-03 0.399E-03 -.184E-03
-.599E+02 -.360E+02 0.805E+02 0.750E+02 0.480E+02 -.935E+02 -.151E+02 -.119E+02 0.130E+02 -.281E-05 0.161E-03 -.248E-03
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.152E-04 0.128E-03 0.449E-03
-.106E+03 0.577E+02 -.652E+03 0.124E+03 -.657E+02 0.659E+03 -.182E+02 0.798E+01 -.775E+01 0.712E-05 -.283E-03 0.216E-03
0.467E+01 0.491E+02 0.701E+03 -.473E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.990E-04 0.372E-03 0.448E-03
0.430E+02 0.625E+02 -.179E+03 -.566E+02 -.769E+02 0.163E+03 0.130E+02 0.149E+02 0.172E+02 -.200E-04 0.265E-03 -.516E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.473E-04 0.175E-03 0.531E-03
0.251E+02 0.179E+02 -.389E+03 -.354E+02 -.117E+02 0.402E+03 0.103E+02 -.624E+01 -.123E+02 0.105E-03 -.170E-05 -.281E-03
-.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.709E-04 0.112E-03 -.913E-04
0.344E+02 -.899E+02 -.619E+03 -.441E+02 0.886E+02 0.595E+03 0.972E+01 0.125E+01 0.243E+02 0.449E-04 0.627E-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 0.588E-04 0.917E-04 0.197E-03
0.932E+02 -.135E+03 -.874E+03 -.106E+03 0.149E+03 0.894E+03 0.128E+02 -.134E+02 -.194E+02 -.237E-03 0.619E-03 0.162E-02
-.153E+02 0.919E+02 -.959E+03 0.218E+02 -.970E+02 0.977E+03 -.650E+01 0.514E+01 -.187E+02 -.225E-03 0.133E-03 0.147E-02
0.181E+01 0.151E+02 -.477E+03 -.243E+02 0.446E+01 0.469E+03 0.225E+02 -.196E+02 0.791E+01 0.917E-04 -.331E-03 0.390E-03
-.769E+02 -.157E+03 -.949E+03 0.103E+03 0.149E+03 0.977E+03 -.260E+02 0.758E+01 -.279E+02 -.240E-03 -.190E-03 0.777E-03
-.891E+02 0.997E+01 -.928E+03 0.110E+03 0.214E+02 0.939E+03 -.209E+02 -.314E+02 -.100E+02 -.196E-04 0.145E-03 0.174E-02
0.996E+02 -.154E+03 -.716E+03 -.113E+03 0.179E+03 0.691E+03 0.132E+02 -.246E+02 0.254E+02 0.228E-03 0.499E-03 0.154E-02
-.239E+02 -.356E+02 -.916E+03 -.429E+01 0.481E+02 0.937E+03 0.281E+02 -.124E+02 -.210E+02 -.310E-03 0.369E-03 0.114E-02
0.103E+03 -.101E+03 -.679E+03 -.128E+03 0.118E+03 0.715E+03 0.256E+02 -.177E+02 -.358E+02 -.711E-03 0.460E-03 0.912E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.483E-05 -.308E-04 -.400E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.896E-05 -.366E-04 -.107E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.263E-04 0.320E-05 -.203E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.170E-04 0.663E-04 -.212E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.224E-04 0.525E-06 -.123E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.734E-05 -.641E-04 -.188E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.792E-05 0.132E-04 0.214E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.997E-05 0.734E-04 -.108E-03
-.351E+02 0.370E+02 -.270E+02 0.410E+02 -.398E+02 0.227E+02 -.586E+01 0.278E+01 0.431E+01 -.243E-04 -.396E-04 0.213E-04
0.456E+02 0.544E+02 -.971E+02 -.515E+02 -.590E+02 0.938E+02 0.582E+01 0.463E+01 0.329E+01 -.654E-05 -.111E-03 0.717E-04
0.466E+02 -.766E+02 -.146E+03 -.515E+02 0.833E+02 0.146E+03 0.492E+01 -.668E+01 0.444E+00 -.101E-03 -.766E-05 0.141E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.257E+01 0.772E+01 -.581E+00 0.545E-04 -.544E-04 0.277E-03
0.326E+02 -.906E+00 -.203E+03 -.365E+02 -.181E+01 0.209E+03 0.399E+01 0.270E+01 -.675E+01 0.781E-05 0.575E-04 0.367E-03
-.878E+02 0.100E+02 -.165E+03 0.957E+02 -.110E+02 0.167E+03 -.792E+01 0.975E+00 -.232E+01 -.388E-04 0.761E-04 0.134E-03
-.540E+02 0.231E+02 -.123E+03 0.605E+02 -.266E+02 0.123E+03 -.688E+01 0.378E+01 -.518E+00 -.175E-03 0.898E-04 0.126E-03
0.339E+02 -.240E+02 -.553E+02 -.355E+02 0.242E+02 0.478E+02 0.166E+01 -.183E+00 0.783E+01 -.642E-04 0.670E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.190E+02 0.102E+03 -.263E-12 -.217E-12 0.168E-11 0.138E+03 0.191E+02 -.102E+03 -.661E-03 0.111E-02 0.250E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017376 0.085839 0.065171
3.65212 1.18156 7.18930 -0.084968 -0.053448 -0.084091
2.94361 0.85198 14.25282 -0.024020 0.009412 -0.028662
0.98910 3.84707 3.50002 -0.006844 -0.017652 -0.036147
0.92085 3.69558 10.83033 -0.010838 0.536812 -0.545409
3.43530 3.58730 5.34971 -0.010865 0.012703 -0.086812
3.37421 3.35311 12.55909 -0.001860 0.029309 0.038988
1.26609 6.12413 8.94221 -0.111447 -0.227939 0.232432
3.70954 6.05660 7.17783 -0.031923 0.002589 0.034568
3.23538 5.73344 14.49260 -0.041290 0.018264 -0.102962
1.11662 8.70475 3.42756 0.001044 -0.009470 -0.044125
0.87078 8.50959 10.85368 0.426100 -0.233289 -0.012537
3.51474 8.46827 5.34655 -0.020328 -0.031724 -0.095959
3.38980 8.16248 12.63639 -0.003424 -0.050264 0.040849
6.09869 1.66134 9.05363 0.034525 -0.040567 -0.231843
8.48284 0.93746 7.21389 0.067404 -0.036911 -0.118749
7.93886 1.18184 14.44817 0.025630 -0.006122 -0.023941
5.82459 3.56938 3.47336 0.043831 -0.007635 -0.016708
5.85726 4.11193 10.79327 -0.258172 0.859716 -0.189345
8.26296 3.36034 5.36980 0.009005 0.067827 -0.091323
8.18752 3.43807 12.55416 0.005120 -0.000663 -0.011082
6.17059 6.58832 9.01652 -0.060317 -0.081935 0.103148
8.54518 5.86533 7.14066 0.072930 0.015150 0.011952
7.97062 6.37991 15.21862 0.019338 -0.017186 -0.051734
5.89578 8.44666 3.45139 0.049349 -0.009028 -0.000150
5.76001 8.98597 10.84576 0.396517 -0.650417 0.560866
8.36136 8.25931 5.29831 0.010857 0.003464 -0.110534
8.21693 8.33529 12.75419 -0.001762 0.005343 -0.033153
9.40680 3.75889 15.25756 0.046769 -0.024679 0.003416
5.29550 2.10206 15.16702 -0.030476 -0.002135 -0.037650
5.51648 5.01070 16.24291 -0.125023 0.096737 -0.149050
0.70693 0.14143 2.41478 -0.017039 -0.015162 0.022810
0.80354 0.27316 10.26625 -0.105962 -0.016526 -0.015883
2.94701 2.33916 6.28181 0.005212 0.006844 0.037504
2.90019 1.80850 12.92345 -0.021284 -0.024254 0.002111
1.51405 2.61122 2.51433 0.000537 0.037683 0.012019
1.53129 2.68814 9.71572 -0.029365 -0.172230 -0.065180
4.08418 4.76374 6.26957 0.020915 -0.068337 -0.005319
3.51927 4.23826 13.93380 -0.018242 -0.024910 -0.059198
4.54227 3.00340 4.30632 0.032158 -0.020666 0.012569
4.37915 3.64663 11.25426 -0.476832 -0.666605 1.140846
2.17960 4.23687 4.54798 -0.037504 0.019760 0.021654
1.95184 3.96767 12.02009 -0.021398 0.003300 -0.031347
2.61443 0.67776 8.34077 0.025477 -0.005418 -0.011950
1.47751 0.66574 14.93796 -0.001867 -0.002897 -0.007262
0.14594 1.40314 7.86828 -0.034943 0.025691 -0.019056
8.74052 2.23480 15.43128 -0.001096 0.005770 0.007150
0.50429 5.06347 2.56386 -0.008836 -0.017769 0.024215
0.70026 5.12930 10.09721 -0.298163 0.176538 -0.492972
3.01379 7.22496 6.27768 -0.012826 0.050383 -0.006977
3.73864 6.70891 13.27253 -0.014531 0.044154 -0.036390
1.62502 7.42434 2.49227 0.003236 0.006995 0.024771
1.41301 7.57706 9.64875 -0.043896 0.133168 0.019176
4.11910 9.66193 6.27926 0.020825 -0.023055 0.026954
3.68196 9.21030 13.84507 -0.000042 0.012055 -0.005261
4.65353 7.88023 4.34164 0.015027 0.004380 0.032953
4.29534 8.47306 11.32413 0.149183 -0.076610 0.017322
2.28489 9.10392 4.49575 -0.011632 0.025672 0.035832
1.83984 8.38191 12.16640 -0.005730 -0.030895 -0.014259
2.70938 5.61923 8.39061 0.069291 0.018836 -0.070625
0.28934 6.25201 7.65414 -0.017276 0.064434 -0.081934
8.93820 5.20159 15.92875 -0.035175 0.035371 0.006946
5.44646 9.61874 2.44216 0.012247 -0.010989 0.014925
5.61774 0.77526 10.33697 0.066719 -0.056589 0.257098
7.97477 1.89250 6.00260 -0.025803 0.023226 0.042604
7.66079 1.95880 13.02953 0.003204 0.008560 0.010918
6.34807 2.30089 2.53032 -0.009532 0.026434 0.007579
6.42912 3.15709 9.60395 0.085955 -0.053607 0.203175
8.57548 4.32833 6.63677 -0.010981 -0.087590 -0.031473
9.02622 4.16125 13.72187 0.021256 0.002731 0.002658
9.51132 3.20221 4.34874 0.051932 -0.032562 0.004907
9.23204 3.17467 11.40587 1.099246 -0.329984 -1.733859
6.98899 3.94268 4.55149 -0.044363 0.012825 0.015686
6.89376 4.23919 12.04709 -0.004147 0.006929 -0.000725
7.40348 0.94330 8.42361 -0.098023 0.025570 0.086439
6.50675 0.95815 15.23096 -0.019372 -0.008178 -0.005472
4.96210 1.80524 7.91040 0.077808 0.018139 0.096119
3.83145 1.48133 15.49145 0.054772 0.044893 -0.000305
5.40975 4.75821 2.47045 -0.008064 -0.002566 -0.007353
5.73783 5.63544 10.25661 -0.195944 0.060714 -0.330872
8.05979 6.77225 5.88408 -0.032666 0.040491 0.008645
8.22941 6.99178 13.69792 0.011296 -0.037009 0.065107
6.38818 7.16377 2.51243 0.008935 0.018043 0.014759
6.32809 8.08806 9.62085 -0.014828 0.128399 -0.046090
8.67768 9.19784 6.59030 0.012365 -0.020904 0.023115
8.64941 9.53120 13.90603 0.012038 0.012815 0.001825
9.60864 8.12604 4.27782 0.060143 -0.026612 0.024269
9.13650 8.06737 11.37972 -0.655185 0.475887 1.598944
7.09137 8.85605 4.48321 -0.050758 0.036923 0.003773
6.76794 8.82141 12.15869 0.016776 -0.002511 0.011005
7.57319 6.05444 8.42243 -0.024860 -0.005472 -0.000243
6.51678 5.64943 15.11970 0.001978 -0.017909 -0.031288
5.07830 6.63346 7.82361 0.012189 0.022514 -0.042173
4.07216 5.71972 15.91991 0.162204 -0.057631 0.094320
5.57120 3.37341 16.13165 0.030821 -0.031879 -0.034617
5.25001 2.53681 13.56984 0.017801 -0.058817 -0.004393
8.05808 7.55754 16.35132 -0.010870 -0.018243 0.000227
1.18352 3.57492 15.79590 -0.006092 -0.017129 -0.008250
1.72911 6.26882 14.81556 -0.031354 0.020534 0.004125
5.93661 5.38260 17.78218 -0.073224 0.086665 -0.015406
3.53957 6.76182 18.72502 0.305654 -0.187010 -0.221684
1.01464 1.08523 2.51103 0.002839 -0.016269 -0.013656
1.95568 2.89529 1.69761 0.007114 -0.015320 -0.005473
0.94436 5.95778 2.56480 0.010538 0.012232 -0.012142
2.05618 7.67303 1.65822 -0.000179 -0.016241 0.000773
5.78160 0.81113 2.52924 0.002045 -0.015314 -0.027817
6.72430 2.56641 1.67514 0.000090 -0.011985 0.003748
5.78424 5.68039 2.53562 0.012797 0.019797 -0.010982
6.77779 7.41649 1.65929 0.003792 -0.018480 0.004553
6.00196 2.17654 13.04628 -0.014562 0.000442 -0.012339
0.79161 0.11016 14.51823 -0.003986 -0.001643 -0.000405
7.47258 8.32830 16.26830 -0.000272 -0.011925 -0.003386
1.47062 2.64053 15.85151 -0.000075 0.013747 -0.000871
1.28169 5.93523 15.61308 0.065614 -0.010398 0.062467
6.86893 5.25570 18.02582 -0.038692 0.036143 0.063916
4.40297 6.28289 18.76401 -0.439120 0.282726 -0.014289
3.35738 6.77277 17.76005 0.052322 -0.004417 0.377241
-----------------------------------------------------------------------------------
total drift: 0.100078 0.031019 0.005292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2141464428 eV
energy without entropy= -847.2257422868 energy(sigma->0) = -847.21801172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.996 0.529 2.149
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 0.624 0.970 0.493 2.086
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.942
29 0.624 0.959 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.969 0.489 2.083
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 1.237 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 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
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 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.189
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 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.970 0.006 4.215
95 1.233 2.990 0.005 4.227
96 1.244 2.985 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.243 2.962 0.011 4.216
100 1.240 2.964 0.010 4.215
101 1.251 2.923 0.015 4.188
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 0.146 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 0.158
116 0.151 0.005 0.000 0.157
117 0.154 0.005 0.000 0.160
--------------------------------------------------
tot 108.13 239.30 16.12 363.54
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1046.069
User time (sec): 852.305
System time (sec): 193.764
Elapsed time (sec): 1048.290
Maximum memory used (kb): 946788.
Average memory used (kb): N/A
Minor page faults: 298042
Major page faults: 0
Voluntary context switches: 23384