./iterations/neb0_image01_iter57_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 15:18:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 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 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.216 0.647- 95 1.62 78 1.62 96 1.65 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 0.297 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 0.151 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 0.689 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 0.859 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 0.927 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 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 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 0.679- 31 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.554 0.758- 115 0.97 31 1.64
101 0.364 0.694 0.799- 117 0.96 116 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.133 0.609 0.667- 99 0.97
115 0.704 0.540 0.770- 100 0.97
116 0.452 0.645 0.801- 101 0.98
117 0.346 0.694 0.759- 101 0.96
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
0.301898500 0.087546220 0.608298760
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346212350 0.344101260 0.536058740
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331658830 0.588650970 0.618346210
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347942770 0.837512860 0.539417590
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814897070 0.121310100 0.616666670
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840299000 0.353006540 0.535862240
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818155540 0.654453650 0.649473080
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843355690 0.855340820 0.544393300
0.965575120 0.385767160 0.651270600
0.543593320 0.215573360 0.647236330
0.566470640 0.514242820 0.692895660
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297267590 0.185517610 0.551564450
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360973400 0.435065170 0.594567060
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200257640 0.407261510 0.512994590
0.268303470 0.069554680 0.356021960
0.151476180 0.068384890 0.637520450
0.014977020 0.143995640 0.335854020
0.896912280 0.229459720 0.658726560
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384135170 0.688756140 0.566505970
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377761790 0.945310600 0.590937690
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188874430 0.859260820 0.519228450
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917420430 0.533989990 0.679902370
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786282680 0.201258810 0.556194630
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926690980 0.427086500 0.585686350
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707433150 0.435150130 0.514225490
0.759774050 0.096805540 0.359557990
0.667704360 0.097955110 0.649982440
0.509230030 0.185260820 0.337651730
0.393358660 0.152354740 0.661114380
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845105680 0.717498990 0.584804620
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887944000 0.978268350 0.593518150
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694681080 0.905309750 0.519014750
0.777189760 0.621330640 0.359507640
0.669101680 0.579132690 0.644914590
0.521155360 0.680751250 0.333947090
0.418038530 0.586817050 0.679338620
0.572513820 0.346037470 0.688315520
0.538679480 0.259455940 0.579059010
0.826791960 0.775172630 0.697909190
0.121623100 0.366721550 0.674152110
0.177349130 0.644001090 0.632680810
0.608729210 0.553750040 0.758454290
0.363770900 0.693594210 0.799232390
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
0.616045670 0.223241270 0.556678430
0.081001630 0.011328340 0.619681880
0.766971910 0.854462690 0.694401170
0.151014180 0.270871780 0.676578480
0.132951490 0.608873900 0.666947630
0.703846310 0.540058500 0.769575510
0.452173170 0.645338040 0.801031860
0.345736780 0.694351220 0.758793850
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
0.30189850 0.08754622 0.60829876
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34621235 0.34410126 0.53605874
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33165883 0.58865097 0.61834621
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34794277 0.83751286 0.53941759
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81489707 0.12131010 0.61666667
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84029900 0.35300654 0.53586224
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81815554 0.65445365 0.64947308
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84335569 0.85534082 0.54439330
0.96557512 0.38576716 0.65127060
0.54359332 0.21557336 0.64723633
0.56647064 0.51424282 0.69289566
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29726759 0.18551761 0.55156445
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36097340 0.43506517 0.59456706
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20025764 0.40726151 0.51299459
0.26830347 0.06955468 0.35602196
0.15147618 0.06838489 0.63752045
0.01497702 0.14399564 0.33585402
0.89691228 0.22945972 0.65872656
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38413517 0.68875614 0.56650597
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37776179 0.94531060 0.59093769
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18887443 0.85926082 0.51922845
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91742043 0.53398999 0.67990237
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78628268 0.20125881 0.55619463
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92669098 0.42708650 0.58568635
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70743315 0.43515013 0.51422549
0.75977405 0.09680554 0.35955799
0.66770436 0.09795511 0.64998244
0.50923003 0.18526082 0.33765173
0.39335866 0.15235474 0.66111438
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84510568 0.71749899 0.58480462
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88794400 0.97826835 0.59351815
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468108 0.90530975 0.51901475
0.77718976 0.62133064 0.35950764
0.66910168 0.57913269 0.64491459
0.52115536 0.68075125 0.33394709
0.41803853 0.58681705 0.67933862
0.57251382 0.34603747 0.68831552
0.53867948 0.25945594 0.57905901
0.82679196 0.77517263 0.69790919
0.12162310 0.36672155 0.67415211
0.17734913 0.64400109 0.63268081
0.60872921 0.55375004 0.75845429
0.36377090 0.69359421 0.79923239
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
0.61604567 0.22324127 0.55667843
0.08100163 0.01132834 0.61968188
0.76697191 0.85446269 0.69440117
0.15101418 0.27087178 0.67657848
0.13295149 0.60887390 0.66694763
0.70384631 0.54005850 0.76957551
0.45217317 0.64533804 0.80103186
0.34573678 0.69435122 0.75879385
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94179559 0.85307838 14.25102869
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37360393 3.35303279 12.55861262
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23178977 5.73600342 14.48641714
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39046569 8.16099331 12.63730268
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94061782 1.18208443 14.44706941
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18814235 3.43980869 12.55400908
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97236939 6.37720579 15.21564749
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21792772 8.33471466 12.75387203
9.40887295 3.75903865 15.25775921
5.29694726 2.10061580 15.16324562
5.51987119 5.01094660 16.23293780
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89667052 1.80774296 12.92187543
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51744032 4.23941424 13.92932682
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95137453 3.96848648 12.01827310
2.61443487 0.67776306 8.34076855
1.47603237 0.66636425 14.93562510
0.14594088 1.40313959 7.86828051
8.73980027 2.23592894 15.43243506
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74313602 6.71146023 13.27192058
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68103177 9.21140899 13.84429910
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84045289 8.37291239 12.16431797
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93963824 5.20336934 15.92853516
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66179004 1.96113025 13.03034981
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02997345 4.16166752 13.72127239
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89345499 4.24024211 12.04711023
7.40348147 0.94330416 8.42360953
6.50632495 0.95450594 15.22758061
4.96210037 1.80524071 7.91039668
3.83301266 1.48459334 15.48837614
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23498018 6.99153976 13.70061550
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65241048 9.53255985 13.90475329
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76919474 8.82162790 12.15931148
7.57318572 6.05444458 8.42242995
6.51994088 5.64325425 15.10885264
5.07830460 6.63345802 7.82360556
4.07350121 5.71813312 15.91532780
5.57875787 3.37189984 16.12563574
5.24906523 2.52822171 13.56600919
8.05652543 7.55353016 16.35039317
1.18513441 3.57345213 15.79381990
1.72814667 6.27535270 14.82224356
5.93165222 5.39591759 17.76882440
3.54470006 6.75860393 18.72416068
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
6.00294614 2.17533437 13.04168412
0.78930580 0.11038697 14.51770879
7.47361972 8.32615788 16.26820840
1.47153049 2.63946130 15.85066412
1.29552186 5.93306212 15.62503565
6.85850368 5.26250284 18.02936878
4.40612006 6.28838037 18.76631809
3.36896982 6.76598048 17.77677950
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1352
Maximum index for augmentation-charges 1352 (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) : 0.4232037E+04 (-0.2386406E+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 = 45938.69965123
-Hartree energ DENC = -76043.50343563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83982640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00760046
eigenvalues EBANDS = -1936.05100074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.03735720 eV
energy without entropy = 4232.04495767 energy(sigma->0) = 4232.03989069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662681E+04 (-0.4559698E+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 = 45938.69965123
-Hartree energ DENC = -76043.50343563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83982640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02084786
eigenvalues EBANDS = -6598.76090245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.64409618 eV
energy without entropy = -430.66494404 energy(sigma->0) = -430.65104547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128628E+03 (-0.5106466E+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 = 45938.69965123
-Hartree energ DENC = -76043.50343563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83982640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01269659
eigenvalues EBANDS = -7111.61559859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50694359 eV
energy without entropy = -943.51964018 energy(sigma->0) = -943.51117578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221814E+02 (-0.1217331E+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 = 45938.69965123
-Hartree energ DENC = -76043.50343563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83982640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01257596
eigenvalues EBANDS = -7123.83361865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72508428 eV
energy without entropy = -955.73766024 energy(sigma->0) = -955.72927627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3951113E+00 (-0.3945708E+00)
number of electron 559.9999932 magnetization
augmentation part 51.8876455 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -76043.50343563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83982640
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01254192
eigenvalues EBANDS = -7124.22869593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12019559 eV
energy without entropy = -956.13273752 energy(sigma->0) = -956.12437624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080714E+03 (-0.4710077E+02)
number of electron 559.9999944 magnetization
augmentation part 42.2441452 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77348.80651792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82046371
PAW double counting = 45916.55451126 -45519.92284629
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.12282998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04880119 eV
energy without entropy = -848.06039700 energy(sigma->0) = -848.05266646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4686888E+00 (-0.1437870E+01)
number of electron 559.9999945 magnetization
augmentation part 41.5647017 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+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 = 45938.69965123
-Hartree energ DENC = -77557.09109468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98139425
PAW double counting = 65580.66143251 -65183.69920935
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.86105318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58011238 eV
energy without entropy = -847.59170822 energy(sigma->0) = -847.58397766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3372261E+00 (-0.9555162E-01)
number of electron 559.9999945 magnetization
augmentation part 41.7782520 magnetization
Broyden mixing:
rms(total) = 0.59251E+00 rms(broyden)= 0.59250E+00
rms(prec ) = 0.60980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0867 1.0867 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77654.27442859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96497057
PAW double counting = 75641.58160356 -75244.67253017
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.27091974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24288631 eV
energy without entropy = -847.25448215 energy(sigma->0) = -847.24675159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4610926E-01 (-0.4105919E-01)
number of electron 559.9999945 magnetization
augmentation part 41.7035799 magnetization
Broyden mixing:
rms(total) = 0.85702E-01 rms(broyden)= 0.85658E-01
rms(prec ) = 0.96269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.5209 1.0380 1.0380 1.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77778.50700408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88119923
PAW double counting = 83484.63742239 -83088.30276678
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.33404589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19677705 eV
energy without entropy = -847.20837289 energy(sigma->0) = -847.20064233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6384347E-02 (-0.7047910E-02)
number of electron 559.9999945 magnetization
augmentation part 41.6604225 magnetization
Broyden mixing:
rms(total) = 0.58699E-01 rms(broyden)= 0.58670E-01
rms(prec ) = 0.66993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
2.5544 1.6771 1.0282 1.0282 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77801.68165601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43112516
PAW double counting = 83035.50693100 -82639.13587784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.75210177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20316139 eV
energy without entropy = -847.21475724 energy(sigma->0) = -847.20702667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2100239E-03 (-0.6493304E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6739024 magnetization
Broyden mixing:
rms(total) = 0.32997E-01 rms(broyden)= 0.32994E-01
rms(prec ) = 0.41935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.5004 2.2644 1.0301 1.0301 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77812.48917560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53593706
PAW double counting = 82822.87480078 -82426.42189784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.13103384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20295137 eV
energy without entropy = -847.21454721 energy(sigma->0) = -847.20681665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1441066E-02 (-0.7029292E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6745970 magnetization
Broyden mixing:
rms(total) = 0.11707E-01 rms(broyden)= 0.11695E-01
rms(prec ) = 0.20791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.9611 2.5193 1.1488 1.1488 0.9000 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77829.45012264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67461473
PAW double counting = 82505.65326753 -82109.13402746
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.37654267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20439244 eV
energy without entropy = -847.21598828 energy(sigma->0) = -847.20825772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3414934E-02 (-0.4356953E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6797353 magnetization
Broyden mixing:
rms(total) = 0.13439E-01 rms(broyden)= 0.13434E-01
rms(prec ) = 0.17571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
3.1321 2.5401 1.1526 1.1526 1.1458 1.1458 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77842.00333184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74513885
PAW double counting = 82411.86193240 -82015.29506662
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.94489822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20780737 eV
energy without entropy = -847.21940321 energy(sigma->0) = -847.21167265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4010475E-02 (-0.2803926E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6789519 magnetization
Broyden mixing:
rms(total) = 0.93616E-02 rms(broyden)= 0.93533E-02
rms(prec ) = 0.12244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
3.5106 2.4394 2.2413 1.1364 1.1364 0.8936 1.0304 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77849.23289702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77121789
PAW double counting = 82461.13185595 -82064.56494349
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.74546926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21181784 eV
energy without entropy = -847.22341369 energy(sigma->0) = -847.21568313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4906445E-02 (-0.1225515E-03)
number of electron 559.9999945 magnetization
augmentation part 41.6769792 magnetization
Broyden mixing:
rms(total) = 0.35979E-02 rms(broyden)= 0.35917E-02
rms(prec ) = 0.53771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
4.8421 2.7792 2.4844 1.0800 1.0800 1.0868 1.0868 0.9215 0.9215 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77857.83452646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80464012
PAW double counting = 82560.10408951 -82163.54495280
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.17439273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21672429 eV
energy without entropy = -847.22832014 energy(sigma->0) = -847.22058957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2209959E-02 (-0.4074498E-04)
number of electron 559.9999945 magnetization
augmentation part 41.6756738 magnetization
Broyden mixing:
rms(total) = 0.36610E-02 rms(broyden)= 0.36596E-02
rms(prec ) = 0.43248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.3498 2.8274 2.4697 1.0190 1.0190 1.0256 1.0256 1.1897 1.1222 0.8514
0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77861.89580221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80928158
PAW double counting = 82574.89421939 -82178.33916460
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.11588648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21893425 eV
energy without entropy = -847.23053009 energy(sigma->0) = -847.22279953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1053554E-02 (-0.1910769E-04)
number of electron 559.9999945 magnetization
augmentation part 41.6758585 magnetization
Broyden mixing:
rms(total) = 0.24635E-02 rms(broyden)= 0.24619E-02
rms(prec ) = 0.29357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
5.6654 2.8289 2.4569 1.3431 1.3431 1.2774 1.0556 1.0556 0.8747 0.8747
0.9917 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77862.97745176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80437283
PAW double counting = 82559.36375828 -82162.80921437
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.02987085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21998780 eV
energy without entropy = -847.23158365 energy(sigma->0) = -847.22385309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.7293886E-03 (-0.2712190E-05)
number of electron 559.9999945 magnetization
augmentation part 41.6760974 magnetization
Broyden mixing:
rms(total) = 0.13399E-02 rms(broyden)= 0.13397E-02
rms(prec ) = 0.17091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
6.9079 3.2404 2.5411 2.4740 0.9672 0.9672 1.1810 1.1810 1.0446 1.0446
0.8655 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77863.65008416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80116227
PAW double counting = 82548.92026678 -82152.36649931
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.35398085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22071719 eV
energy without entropy = -847.23231304 energy(sigma->0) = -847.22458247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5524561E-03 (-0.4045165E-05)
number of electron 559.9999945 magnetization
augmentation part 41.6764452 magnetization
Broyden mixing:
rms(total) = 0.73019E-03 rms(broyden)= 0.72950E-03
rms(prec ) = 0.87514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
7.1058 3.4192 2.6170 2.4791 1.2482 1.2482 0.9883 0.9883 1.0306 1.0306
0.8706 0.8706 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77864.35427282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79849982
PAW double counting = 82541.93328699 -82145.38026787
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.64693385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22126965 eV
energy without entropy = -847.23286549 energy(sigma->0) = -847.22513493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9512335E-04 (-0.3251734E-05)
number of electron 559.9999945 magnetization
augmentation part 41.6761685 magnetization
Broyden mixing:
rms(total) = 0.68240E-03 rms(broyden)= 0.68124E-03
rms(prec ) = 0.75736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8223
7.3660 3.5527 2.8074 2.4764 1.2598 1.2598 0.9834 0.9834 1.1254 1.1254
0.9102 0.9102 0.9616 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77864.49098563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80140957
PAW double counting = 82543.47862355 -82146.92545473
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.51337560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22136477 eV
energy without entropy = -847.23296062 energy(sigma->0) = -847.22523005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3303924E-04 (-0.3428292E-06)
number of electron 559.9999945 magnetization
augmentation part 41.6763148 magnetization
Broyden mixing:
rms(total) = 0.59455E-03 rms(broyden)= 0.59451E-03
rms(prec ) = 0.64250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8263
7.4230 3.7640 2.8256 2.4503 1.6253 1.2693 1.2693 1.0546 1.0546 0.8583
0.9003 0.9003 0.9729 0.9729 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77864.54045548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80111317
PAW double counting = 82542.82481899 -82146.27060150
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.46469105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22139781 eV
energy without entropy = -847.23299366 energy(sigma->0) = -847.22526309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1951970E-04 (-0.2049010E-06)
number of electron 559.9999945 magnetization
augmentation part 41.6763439 magnetization
Broyden mixing:
rms(total) = 0.28092E-03 rms(broyden)= 0.28081E-03
rms(prec ) = 0.31543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
7.8370 4.6854 2.9349 2.4933 2.2326 1.2501 1.2501 0.9898 0.9898 1.0106
1.0106 1.0245 1.0245 0.8650 0.8650 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77864.58205354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80172877
PAW double counting = 82545.02927634 -82148.47452707
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.42425991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22141733 eV
energy without entropy = -847.23301318 energy(sigma->0) = -847.22528261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8284151E-05 (-0.1645935E-06)
number of electron 559.9999945 magnetization
augmentation part 41.6763439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45938.69965123
-Hartree energ DENC = -77864.64309055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80232314
PAW double counting = 82545.59626328 -82149.04124261
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.36409695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22142561 eV
energy without entropy = -847.23302146 energy(sigma->0) = -847.22529090
--------------------------------------------------------------------------------------------------------
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 -90.3109 2 -90.2991 3 -90.2439 4 -89.9482 5 -90.0581
6 -90.2172 7 -90.4238 8 -90.1713 9 -90.2374 10 -90.2113
11 -89.9189 12 -90.4426 13 -90.2038 14 -90.3723 15 -90.4600
16 -90.2805 17 -91.1935 18 -89.9648 19 -90.4023 20 -90.1888
21 -90.4785 22 -90.2421 23 -90.1681 24 -90.6483 25 -89.9421
26 -90.5905 27 -90.1820 28 -91.2011 29 -90.7858 30 -90.7017
31 -90.5002 32 -75.4332 33 -76.3265 34 -76.1491 35 -76.0000
36 -76.4488 37 -76.1212 38 -76.1397 39 -75.9607 40 -76.0574
41 -76.2376 42 -76.0648 43 -75.6986 44 -76.1962 45 -76.3139
46 -76.1974 47 -76.7561 48 -75.4629 49 -75.9619 50 -76.0984
51 -76.2176 52 -76.4129 53 -76.1936 54 -76.1570 55 -76.2168
56 -76.0440 57 -76.3507 58 -76.0437 59 -76.3574 60 -76.1134
61 -76.0653 62 -76.5027 63 -75.4656 64 -76.5207 65 -76.1315
66 -76.9467 67 -76.5048 68 -76.4340 69 -76.1134 70 -76.6032
71 -76.0673 72 -76.3738 73 -76.0526 74 -76.5566 75 -76.2746
76 -76.7848 77 -76.2912 78 -76.3971 79 -75.4929 80 -76.1118
81 -76.0844 82 -76.5189 83 -76.4854 84 -76.2470 85 -76.1574
86 -76.9556 87 -76.0420 88 -76.5385 89 -76.0342 90 -76.4951
91 -76.1769 92 -76.3010 93 -76.1869 94 -76.2703 95 -76.6233
96 -76.6087 97 -76.2861 98 -76.4060 99 -76.0611 100 -76.4859
101 -74.6912 102 -38.9210 103 -40.6578 104 -38.9565 105 -40.6055
106 -38.9390 107 -40.7107 108 -38.9681 109 -40.6878 110 -40.5048
111 -40.3206 112 -40.5537 113 -40.2988 114 -40.1717 115 -40.7200
116 -38.5323 117 -38.8645
E-fermi : -1.2074 XC(G=0): -6.1499 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4549 2.00000
2 -21.8800 2.00000
3 -21.8695 2.00000
4 -21.7374 2.00000
5 -21.6407 2.00000
6 -21.6169 2.00000
7 -21.5627 2.00000
8 -21.4796 2.00000
9 -21.4579 2.00000
10 -21.4089 2.00000
11 -21.3856 2.00000
12 -21.3611 2.00000
13 -21.3018 2.00000
14 -21.2384 2.00000
15 -21.1328 2.00000
16 -21.1083 2.00000
17 -21.1010 2.00000
18 -21.0816 2.00000
19 -21.0501 2.00000
20 -21.0175 2.00000
21 -20.9559 2.00000
22 -20.8816 2.00000
23 -20.8749 2.00000
24 -20.7848 2.00000
25 -20.7744 2.00000
26 -20.7421 2.00000
27 -20.6454 2.00000
28 -20.5731 2.00000
29 -20.5487 2.00000
30 -20.5071 2.00000
31 -20.4781 2.00000
32 -20.4168 2.00000
33 -20.3931 2.00000
34 -20.3585 2.00000
35 -20.3331 2.00000
36 -20.3283 2.00000
37 -20.3073 2.00000
38 -20.2592 2.00000
39 -20.1848 2.00000
40 -20.1629 2.00000
41 -20.1478 2.00000
42 -20.1331 2.00000
43 -20.1288 2.00000
44 -20.0759 2.00000
45 -20.0685 2.00000
46 -20.0408 2.00000
47 -20.0025 2.00000
48 -19.9783 2.00000
49 -19.9585 2.00000
50 -19.9432 2.00000
51 -19.9176 2.00000
52 -19.9007 2.00000
53 -19.8831 2.00000
54 -19.8573 2.00000
55 -19.8505 2.00000
56 -19.8115 2.00000
57 -19.8047 2.00000
58 -19.7779 2.00000
59 -19.7609 2.00000
60 -19.7346 2.00000
61 -19.7269 2.00000
62 -19.6931 2.00000
63 -19.6912 2.00000
64 -19.6781 2.00000
65 -19.6555 2.00000
66 -19.6490 2.00000
67 -19.5734 2.00000
68 -19.5416 2.00000
69 -19.4958 2.00000
70 -19.4051 2.00000
71 -11.7200 2.00000
72 -11.2902 2.00000
73 -11.1703 2.00000
74 -10.9740 2.00000
75 -10.9395 2.00000
76 -10.9086 2.00000
77 -10.8823 2.00000
78 -10.7783 2.00000
79 -10.7685 2.00000
80 -10.7373 2.00000
81 -10.4990 2.00000
82 -10.1054 2.00000
83 -10.0041 2.00000
84 -9.9841 2.00000
85 -9.9689 2.00000
86 -9.9488 2.00000
87 -9.9360 2.00000
88 -9.8744 2.00000
89 -9.8617 2.00000
90 -9.7229 2.00000
91 -9.6524 2.00000
92 -9.5434 2.00000
93 -9.1518 2.00000
94 -9.0776 2.00000
95 -8.9749 2.00000
96 -8.9365 2.00000
97 -8.8632 2.00000
98 -8.8377 2.00000
99 -8.8188 2.00000
100 -8.7511 2.00000
101 -8.7274 2.00000
102 -8.6473 2.00000
103 -8.5953 2.00000
104 -8.5160 2.00000
105 -8.4725 2.00000
106 -8.3923 2.00000
107 -8.3037 2.00000
108 -8.2400 2.00000
109 -8.1592 2.00000
110 -8.1292 2.00000
111 -8.1153 2.00000
112 -8.0373 2.00000
113 -8.0195 2.00000
114 -7.9918 2.00000
115 -7.9784 2.00000
116 -7.9618 2.00000
117 -7.9404 2.00000
118 -7.9182 2.00000
119 -7.8874 2.00000
120 -7.8814 2.00000
121 -7.8709 2.00000
122 -7.8386 2.00000
123 -7.8134 2.00000
124 -7.7763 2.00000
125 -7.7255 2.00000
126 -7.6948 2.00000
127 -7.6757 2.00000
128 -7.6347 2.00000
129 -7.6007 2.00000
130 -7.5454 2.00000
131 -7.5317 2.00000
132 -7.4816 2.00000
133 -7.4704 2.00000
134 -7.4215 2.00000
135 -7.4004 2.00000
136 -7.3620 2.00000
137 -7.2753 2.00000
138 -7.2373 2.00000
139 -7.1640 2.00000
140 -7.1478 2.00000
141 -6.9507 2.00000
142 -6.6825 2.00000
143 -6.2411 2.00000
144 -6.0244 2.00000
145 -5.9644 2.00000
146 -5.8121 2.00000
147 -5.7490 2.00000
148 -5.7487 2.00000
149 -5.6856 2.00000
150 -5.6659 2.00000
151 -5.6270 2.00000
152 -5.6165 2.00000
153 -5.5627 2.00000
154 -5.5239 2.00000
155 -5.5010 2.00000
156 -5.4705 2.00000
157 -5.4517 2.00000
158 -5.4404 2.00000
159 -5.3957 2.00000
160 -5.3891 2.00000
161 -5.3799 2.00000
162 -5.3597 2.00000
163 -5.3512 2.00000
164 -5.3118 2.00000
165 -5.2420 2.00000
166 -5.2386 2.00000
167 -5.2078 2.00000
168 -5.1735 2.00000
169 -5.1004 2.00000
170 -5.0644 2.00000
171 -5.0477 2.00000
172 -5.0344 2.00000
173 -5.0157 2.00000
174 -4.9935 2.00000
175 -4.9789 2.00000
176 -4.9427 2.00000
177 -4.9178 2.00000
178 -4.9000 2.00000
179 -4.8664 2.00000
180 -4.8526 2.00000
181 -4.8355 2.00000
182 -4.8271 2.00000
183 -4.8085 2.00000
184 -4.7965 2.00000
185 -4.7375 2.00000
186 -4.7183 2.00000
187 -4.7035 2.00000
188 -4.6952 2.00000
189 -4.6841 2.00000
190 -4.6759 2.00000
191 -4.6356 2.00000
192 -4.6057 2.00000
193 -4.5807 2.00000
194 -4.5752 2.00000
195 -4.5335 2.00000
196 -4.5086 2.00000
197 -4.4959 2.00000
198 -4.4612 2.00000
199 -4.4422 2.00000
200 -4.4297 2.00000
201 -4.3940 2.00000
202 -4.3861 2.00000
203 -4.3539 2.00000
204 -4.3327 2.00000
205 -4.3173 2.00000
206 -4.2927 2.00000
207 -4.2804 2.00000
208 -4.2548 2.00000
209 -4.2432 2.00000
210 -4.2111 2.00000
211 -4.1851 2.00000
212 -4.1619 2.00000
213 -4.1353 2.00000
214 -4.1059 2.00000
215 -4.0769 2.00000
216 -4.0524 2.00000
217 -4.0192 2.00000
218 -3.9750 2.00000
219 -3.9659 2.00000
220 -3.9416 2.00000
221 -3.9135 2.00000
222 -3.9011 2.00000
223 -3.8618 2.00000
224 -3.8574 2.00000
225 -3.8461 2.00000
226 -3.8196 2.00000
227 -3.8013 2.00000
228 -3.7793 2.00000
229 -3.7429 2.00000
230 -3.7312 2.00000
231 -3.7100 2.00000
232 -3.6939 2.00000
233 -3.6700 2.00000
234 -3.6517 2.00000
235 -3.6087 2.00000
236 -3.6008 2.00000
237 -3.5699 2.00000
238 -3.5589 2.00000
239 -3.5392 2.00000
240 -3.4965 2.00000
241 -3.4747 2.00000
242 -3.4597 2.00000
243 -3.4332 2.00000
244 -3.4195 2.00000
245 -3.3913 2.00000
246 -3.3826 2.00000
247 -3.3430 2.00000
248 -3.3343 2.00000
249 -3.3111 2.00000
250 -3.2885 2.00000
251 -3.2649 2.00000
252 -3.2534 2.00000
253 -3.2400 2.00000
254 -3.2146 2.00000
255 -3.1976 2.00000
256 -3.1686 2.00000
257 -3.1468 2.00000
258 -3.1308 2.00000
259 -3.0996 2.00000
260 -3.0803 2.00000
261 -3.0762 2.00000
262 -3.0530 2.00000
263 -3.0286 2.00000
264 -3.0050 2.00000
265 -2.9934 2.00000
266 -2.9834 2.00000
267 -2.9660 2.00000
268 -2.9469 2.00000
269 -2.8693 2.00000
270 -2.8406 2.00000
271 -2.8051 2.00000
272 -2.7484 2.00000
273 -2.7188 2.00000
274 -2.6896 2.00000
275 -2.6533 2.00000
276 -2.5567 2.00000
277 -2.4980 2.00000
278 -2.4515 2.00000
279 -2.4203 2.00000
280 -1.3758 1.99992
281 2.5526 -0.00000
282 3.1384 -0.00000
283 3.6259 -0.00000
284 4.0220 -0.00000
285 4.3760 0.00000
286 4.4666 0.00000
287 4.4969 0.00000
288 4.5711 0.00000
289 4.6140 0.00000
290 4.8129 0.00000
291 4.8416 0.00000
292 5.1091 0.00000
293 5.1607 0.00000
294 5.1926 0.00000
295 5.2393 0.00000
296 5.2901 0.00000
297 5.3668 0.00000
298 5.3792 0.00000
299 5.4546 0.00000
300 5.4869 0.00000
301 5.5913 0.00000
302 5.6421 0.00000
303 5.7138 0.00000
304 5.7172 0.00000
305 5.8514 0.00000
306 5.9082 0.00000
307 5.9946 0.00000
308 6.0335 0.00000
309 6.0892 0.00000
310 6.1209 0.00000
311 6.1910 0.00000
312 6.2223 0.00000
313 6.2531 0.00000
314 6.2694 0.00000
315 6.3373 0.00000
316 6.3479 0.00000
317 6.3647 0.00000
318 6.4103 0.00000
319 6.4528 0.00000
320 6.5133 0.00000
321 6.5483 0.00000
322 6.5577 0.00000
323 6.5821 0.00000
324 6.5942 0.00000
325 6.6329 0.00000
326 6.6548 0.00000
327 6.6646 0.00000
328 6.7448 0.00000
329 6.7653 0.00000
330 6.8014 0.00000
331 6.8288 0.00000
332 6.8448 0.00000
333 6.8564 0.00000
334 6.8782 0.00000
335 6.8804 0.00000
336 6.9250 0.00000
337 6.9937 0.00000
338 6.9969 0.00000
339 7.0385 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4378 2.00000
2 -21.9547 2.00000
3 -21.8036 2.00000
4 -21.7009 2.00000
5 -21.6923 2.00000
6 -21.5944 2.00000
7 -21.5503 2.00000
8 -21.5096 2.00000
9 -21.4293 2.00000
10 -21.3820 2.00000
11 -21.3531 2.00000
12 -21.3143 2.00000
13 -21.2956 2.00000
14 -21.2877 2.00000
15 -21.2581 2.00000
16 -21.2348 2.00000
17 -21.2034 2.00000
18 -21.1727 2.00000
19 -20.9902 2.00000
20 -20.9628 2.00000
21 -20.8551 2.00000
22 -20.8251 2.00000
23 -20.8182 2.00000
24 -20.7802 2.00000
25 -20.7055 2.00000
26 -20.6782 2.00000
27 -20.6480 2.00000
28 -20.6022 2.00000
29 -20.5846 2.00000
30 -20.5422 2.00000
31 -20.4702 2.00000
32 -20.4301 2.00000
33 -20.4133 2.00000
34 -20.3548 2.00000
35 -20.3162 2.00000
36 -20.2880 2.00000
37 -20.2389 2.00000
38 -20.2309 2.00000
39 -20.2068 2.00000
40 -20.1982 2.00000
41 -20.1568 2.00000
42 -20.1220 2.00000
43 -20.1068 2.00000
44 -20.0704 2.00000
45 -20.0332 2.00000
46 -20.0194 2.00000
47 -20.0081 2.00000
48 -19.9879 2.00000
49 -19.9720 2.00000
50 -19.9667 2.00000
51 -19.9220 2.00000
52 -19.9160 2.00000
53 -19.8832 2.00000
54 -19.8719 2.00000
55 -19.8503 2.00000
56 -19.8198 2.00000
57 -19.8113 2.00000
58 -19.7707 2.00000
59 -19.7572 2.00000
60 -19.7457 2.00000
61 -19.7330 2.00000
62 -19.7258 2.00000
63 -19.7218 2.00000
64 -19.6925 2.00000
65 -19.6658 2.00000
66 -19.6444 2.00000
67 -19.5644 2.00000
68 -19.5402 2.00000
69 -19.4957 2.00000
70 -19.4052 2.00000
71 -11.5078 2.00000
72 -11.3841 2.00000
73 -11.2099 2.00000
74 -11.0714 2.00000
75 -10.9899 2.00000
76 -10.9033 2.00000
77 -10.7016 2.00000
78 -10.6517 2.00000
79 -10.6005 2.00000
80 -10.5798 2.00000
81 -10.5685 2.00000
82 -10.5117 2.00000
83 -10.4273 2.00000
84 -10.3494 2.00000
85 -10.0215 2.00000
86 -9.9570 2.00000
87 -9.8740 2.00000
88 -9.7770 2.00000
89 -9.6529 2.00000
90 -9.3366 2.00000
91 -9.2674 2.00000
92 -9.2185 2.00000
93 -9.1859 2.00000
94 -9.1623 2.00000
95 -9.1468 2.00000
96 -9.1141 2.00000
97 -9.0756 2.00000
98 -8.9462 2.00000
99 -8.8371 2.00000
100 -8.7794 2.00000
101 -8.7354 2.00000
102 -8.6713 2.00000
103 -8.5999 2.00000
104 -8.5408 2.00000
105 -8.4727 2.00000
106 -8.3552 2.00000
107 -8.2481 2.00000
108 -8.2415 2.00000
109 -8.1494 2.00000
110 -8.1043 2.00000
111 -8.0817 2.00000
112 -8.0305 2.00000
113 -8.0281 2.00000
114 -8.0151 2.00000
115 -7.9878 2.00000
116 -7.9553 2.00000
117 -7.9168 2.00000
118 -7.9079 2.00000
119 -7.8727 2.00000
120 -7.8609 2.00000
121 -7.8278 2.00000
122 -7.8023 2.00000
123 -7.7776 2.00000
124 -7.7429 2.00000
125 -7.7267 2.00000
126 -7.7167 2.00000
127 -7.6959 2.00000
128 -7.6594 2.00000
129 -7.6381 2.00000
130 -7.5700 2.00000
131 -7.5608 2.00000
132 -7.5040 2.00000
133 -7.4572 2.00000
134 -7.4301 2.00000
135 -7.4096 2.00000
136 -7.3986 2.00000
137 -7.3310 2.00000
138 -7.1979 2.00000
139 -7.1613 2.00000
140 -7.1308 2.00000
141 -6.9372 2.00000
142 -6.7208 2.00000
143 -6.1684 2.00000
144 -6.0435 2.00000
145 -5.9440 2.00000
146 -5.8361 2.00000
147 -5.7697 2.00000
148 -5.7240 2.00000
149 -5.6984 2.00000
150 -5.6788 2.00000
151 -5.6538 2.00000
152 -5.6166 2.00000
153 -5.5587 2.00000
154 -5.5390 2.00000
155 -5.5086 2.00000
156 -5.4697 2.00000
157 -5.4360 2.00000
158 -5.3821 2.00000
159 -5.3549 2.00000
160 -5.3475 2.00000
161 -5.3283 2.00000
162 -5.3207 2.00000
163 -5.2903 2.00000
164 -5.2475 2.00000
165 -5.2436 2.00000
166 -5.2079 2.00000
167 -5.1880 2.00000
168 -5.1733 2.00000
169 -5.1341 2.00000
170 -5.1210 2.00000
171 -5.1153 2.00000
172 -5.0681 2.00000
173 -5.0597 2.00000
174 -5.0363 2.00000
175 -5.0082 2.00000
176 -4.9890 2.00000
177 -4.9781 2.00000
178 -4.9509 2.00000
179 -4.9191 2.00000
180 -4.8737 2.00000
181 -4.8445 2.00000
182 -4.8387 2.00000
183 -4.8129 2.00000
184 -4.7649 2.00000
185 -4.7537 2.00000
186 -4.7361 2.00000
187 -4.6848 2.00000
188 -4.6771 2.00000
189 -4.6470 2.00000
190 -4.6232 2.00000
191 -4.5995 2.00000
192 -4.5791 2.00000
193 -4.5353 2.00000
194 -4.5198 2.00000
195 -4.5076 2.00000
196 -4.4916 2.00000
197 -4.4717 2.00000
198 -4.4641 2.00000
199 -4.4414 2.00000
200 -4.4281 2.00000
201 -4.3887 2.00000
202 -4.3629 2.00000
203 -4.3557 2.00000
204 -4.3372 2.00000
205 -4.3011 2.00000
206 -4.2887 2.00000
207 -4.2612 2.00000
208 -4.2316 2.00000
209 -4.2255 2.00000
210 -4.2121 2.00000
211 -4.1625 2.00000
212 -4.1486 2.00000
213 -4.1263 2.00000
214 -4.1111 2.00000
215 -4.0829 2.00000
216 -4.0708 2.00000
217 -4.0630 2.00000
218 -4.0544 2.00000
219 -3.9707 2.00000
220 -3.9481 2.00000
221 -3.9111 2.00000
222 -3.8736 2.00000
223 -3.8619 2.00000
224 -3.8550 2.00000
225 -3.8390 2.00000
226 -3.8239 2.00000
227 -3.8164 2.00000
228 -3.8106 2.00000
229 -3.7825 2.00000
230 -3.7355 2.00000
231 -3.7305 2.00000
232 -3.7137 2.00000
233 -3.6742 2.00000
234 -3.6672 2.00000
235 -3.6514 2.00000
236 -3.6212 2.00000
237 -3.6002 2.00000
238 -3.5665 2.00000
239 -3.5394 2.00000
240 -3.5254 2.00000
241 -3.4909 2.00000
242 -3.4513 2.00000
243 -3.4299 2.00000
244 -3.3871 2.00000
245 -3.3666 2.00000
246 -3.3449 2.00000
247 -3.3377 2.00000
248 -3.3276 2.00000
249 -3.2951 2.00000
250 -3.2855 2.00000
251 -3.2717 2.00000
252 -3.2583 2.00000
253 -3.2350 2.00000
254 -3.2083 2.00000
255 -3.1671 2.00000
256 -3.1663 2.00000
257 -3.1337 2.00000
258 -3.1108 2.00000
259 -3.0882 2.00000
260 -3.0785 2.00000
261 -3.0675 2.00000
262 -3.0578 2.00000
263 -3.0373 2.00000
264 -3.0110 2.00000
265 -2.9898 2.00000
266 -2.9793 2.00000
267 -2.9485 2.00000
268 -2.9252 2.00000
269 -2.8787 2.00000
270 -2.8752 2.00000
271 -2.8037 2.00000
272 -2.7894 2.00000
273 -2.7316 2.00000
274 -2.6528 2.00000
275 -2.6283 2.00000
276 -2.5800 2.00000
277 -2.5109 2.00000
278 -2.4615 2.00000
279 -2.4573 2.00000
280 -1.3756 1.99952
281 2.8413 -0.00000
282 3.5672 -0.00000
283 3.6636 -0.00000
284 3.7312 -0.00000
285 3.9737 -0.00000
286 4.1834 0.00000
287 4.3348 0.00000
288 4.7469 0.00000
289 4.7605 0.00000
290 4.7758 0.00000
291 4.8313 0.00000
292 4.8687 0.00000
293 4.9197 0.00000
294 5.0965 0.00000
295 5.1675 0.00000
296 5.3200 0.00000
297 5.3783 0.00000
298 5.4543 0.00000
299 5.5512 0.00000
300 5.6294 0.00000
301 5.6715 0.00000
302 5.7339 0.00000
303 5.7703 0.00000
304 5.7903 0.00000
305 5.8159 0.00000
306 5.8914 0.00000
307 5.9852 0.00000
308 6.0648 0.00000
309 6.1005 0.00000
310 6.1335 0.00000
311 6.1584 0.00000
312 6.1849 0.00000
313 6.2555 0.00000
314 6.2958 0.00000
315 6.3057 0.00000
316 6.3741 0.00000
317 6.4096 0.00000
318 6.4406 0.00000
319 6.5088 0.00000
320 6.5353 0.00000
321 6.5543 0.00000
322 6.5904 0.00000
323 6.6206 0.00000
324 6.6565 0.00000
325 6.6694 0.00000
326 6.7139 0.00000
327 6.7419 0.00000
328 6.7618 0.00000
329 6.7893 0.00000
330 6.8163 0.00000
331 6.8284 0.00000
332 6.8574 0.00000
333 6.8673 0.00000
334 6.9060 0.00000
335 6.9331 0.00000
336 6.9520 0.00000
337 6.9708 0.00000
338 7.0021 0.00000
339 7.0497 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4434 2.00000
2 -21.8837 2.00000
3 -21.8363 2.00000
4 -21.7510 2.00000
5 -21.7107 2.00000
6 -21.5689 2.00000
7 -21.5468 2.00000
8 -21.4910 2.00000
9 -21.4544 2.00000
10 -21.3619 2.00000
11 -21.3611 2.00000
12 -21.3368 2.00000
13 -21.2995 2.00000
14 -21.2867 2.00000
15 -21.2536 2.00000
16 -21.2272 2.00000
17 -21.2012 2.00000
18 -21.1122 2.00000
19 -20.9998 2.00000
20 -20.9713 2.00000
21 -20.8910 2.00000
22 -20.8672 2.00000
23 -20.7947 2.00000
24 -20.7669 2.00000
25 -20.7311 2.00000
26 -20.6866 2.00000
27 -20.6370 2.00000
28 -20.5913 2.00000
29 -20.5711 2.00000
30 -20.5351 2.00000
31 -20.4865 2.00000
32 -20.4630 2.00000
33 -20.4000 2.00000
34 -20.3603 2.00000
35 -20.3149 2.00000
36 -20.2605 2.00000
37 -20.2406 2.00000
38 -20.2321 2.00000
39 -20.2159 2.00000
40 -20.2084 2.00000
41 -20.1690 2.00000
42 -20.1250 2.00000
43 -20.0918 2.00000
44 -20.0466 2.00000
45 -20.0338 2.00000
46 -20.0274 2.00000
47 -19.9990 2.00000
48 -19.9743 2.00000
49 -19.9423 2.00000
50 -19.9363 2.00000
51 -19.9053 2.00000
52 -19.8968 2.00000
53 -19.8855 2.00000
54 -19.8675 2.00000
55 -19.8471 2.00000
56 -19.8423 2.00000
57 -19.8249 2.00000
58 -19.7866 2.00000
59 -19.7716 2.00000
60 -19.7666 2.00000
61 -19.7552 2.00000
62 -19.7416 2.00000
63 -19.6844 2.00000
64 -19.6609 2.00000
65 -19.6469 2.00000
66 -19.6243 2.00000
67 -19.6149 2.00000
68 -19.5857 2.00000
69 -19.4851 2.00000
70 -19.4053 2.00000
71 -11.5396 2.00000
72 -11.4367 2.00000
73 -11.2137 2.00000
74 -11.0502 2.00000
75 -10.8827 2.00000
76 -10.8636 2.00000
77 -10.7482 2.00000
78 -10.6638 2.00000
79 -10.5973 2.00000
80 -10.5225 2.00000
81 -10.5159 2.00000
82 -10.5020 2.00000
83 -10.4702 2.00000
84 -10.4510 2.00000
85 -9.9931 2.00000
86 -9.9436 2.00000
87 -9.9137 2.00000
88 -9.8613 2.00000
89 -9.4213 2.00000
90 -9.3499 2.00000
91 -9.3275 2.00000
92 -9.2643 2.00000
93 -9.2116 2.00000
94 -9.1829 2.00000
95 -9.1260 2.00000
96 -9.1066 2.00000
97 -9.0892 2.00000
98 -8.9247 2.00000
99 -8.8640 2.00000
100 -8.7265 2.00000
101 -8.6202 2.00000
102 -8.5605 2.00000
103 -8.4771 2.00000
104 -8.4609 2.00000
105 -8.4246 2.00000
106 -8.3944 2.00000
107 -8.3693 2.00000
108 -8.3598 2.00000
109 -8.3074 2.00000
110 -8.2092 2.00000
111 -8.1738 2.00000
112 -8.1271 2.00000
113 -8.0711 2.00000
114 -8.0199 2.00000
115 -7.9696 2.00000
116 -7.9411 2.00000
117 -7.9195 2.00000
118 -7.8745 2.00000
119 -7.8510 2.00000
120 -7.8378 2.00000
121 -7.8209 2.00000
122 -7.7942 2.00000
123 -7.7670 2.00000
124 -7.7454 2.00000
125 -7.7237 2.00000
126 -7.7165 2.00000
127 -7.6764 2.00000
128 -7.6428 2.00000
129 -7.6091 2.00000
130 -7.6010 2.00000
131 -7.5846 2.00000
132 -7.5159 2.00000
133 -7.4934 2.00000
134 -7.4026 2.00000
135 -7.3807 2.00000
136 -7.3572 2.00000
137 -7.3462 2.00000
138 -7.2389 2.00000
139 -7.1604 2.00000
140 -7.1492 2.00000
141 -6.9627 2.00000
142 -6.6758 2.00000
143 -6.1955 2.00000
144 -6.0372 2.00000
145 -5.9654 2.00000
146 -5.8788 2.00000
147 -5.7632 2.00000
148 -5.6762 2.00000
149 -5.6434 2.00000
150 -5.6002 2.00000
151 -5.5914 2.00000
152 -5.5701 2.00000
153 -5.5492 2.00000
154 -5.5349 2.00000
155 -5.5012 2.00000
156 -5.4741 2.00000
157 -5.4528 2.00000
158 -5.4142 2.00000
159 -5.4014 2.00000
160 -5.3842 2.00000
161 -5.3486 2.00000
162 -5.3211 2.00000
163 -5.3005 2.00000
164 -5.2454 2.00000
165 -5.2076 2.00000
166 -5.1790 2.00000
167 -5.1712 2.00000
168 -5.1494 2.00000
169 -5.1340 2.00000
170 -5.1031 2.00000
171 -5.0773 2.00000
172 -5.0622 2.00000
173 -5.0375 2.00000
174 -5.0165 2.00000
175 -4.9947 2.00000
176 -4.9602 2.00000
177 -4.9364 2.00000
178 -4.9248 2.00000
179 -4.9022 2.00000
180 -4.8566 2.00000
181 -4.8382 2.00000
182 -4.8106 2.00000
183 -4.7995 2.00000
184 -4.7790 2.00000
185 -4.7611 2.00000
186 -4.7428 2.00000
187 -4.7237 2.00000
188 -4.7082 2.00000
189 -4.6853 2.00000
190 -4.6748 2.00000
191 -4.6363 2.00000
192 -4.6348 2.00000
193 -4.5911 2.00000
194 -4.5724 2.00000
195 -4.5477 2.00000
196 -4.5156 2.00000
197 -4.4898 2.00000
198 -4.4700 2.00000
199 -4.4474 2.00000
200 -4.4110 2.00000
201 -4.3747 2.00000
202 -4.3518 2.00000
203 -4.3375 2.00000
204 -4.3225 2.00000
205 -4.2887 2.00000
206 -4.2611 2.00000
207 -4.2366 2.00000
208 -4.2097 2.00000
209 -4.1962 2.00000
210 -4.1569 2.00000
211 -4.1502 2.00000
212 -4.1295 2.00000
213 -4.1228 2.00000
214 -4.0949 2.00000
215 -4.0667 2.00000
216 -4.0565 2.00000
217 -4.0361 2.00000
218 -4.0088 2.00000
219 -3.9964 2.00000
220 -3.9860 2.00000
221 -3.9769 2.00000
222 -3.9315 2.00000
223 -3.9277 2.00000
224 -3.9194 2.00000
225 -3.8835 2.00000
226 -3.8501 2.00000
227 -3.8290 2.00000
228 -3.7930 2.00000
229 -3.7460 2.00000
230 -3.7248 2.00000
231 -3.6958 2.00000
232 -3.6907 2.00000
233 -3.6863 2.00000
234 -3.6611 2.00000
235 -3.6220 2.00000
236 -3.5974 2.00000
237 -3.5925 2.00000
238 -3.5746 2.00000
239 -3.5088 2.00000
240 -3.4748 2.00000
241 -3.4594 2.00000
242 -3.4429 2.00000
243 -3.4215 2.00000
244 -3.4089 2.00000
245 -3.4043 2.00000
246 -3.3391 2.00000
247 -3.3281 2.00000
248 -3.3195 2.00000
249 -3.2989 2.00000
250 -3.2676 2.00000
251 -3.2609 2.00000
252 -3.2543 2.00000
253 -3.2377 2.00000
254 -3.2099 2.00000
255 -3.1922 2.00000
256 -3.1728 2.00000
257 -3.1668 2.00000
258 -3.1338 2.00000
259 -3.1267 2.00000
260 -3.1015 2.00000
261 -3.0962 2.00000
262 -3.0693 2.00000
263 -3.0381 2.00000
264 -2.9922 2.00000
265 -2.9764 2.00000
266 -2.9487 2.00000
267 -2.9478 2.00000
268 -2.9169 2.00000
269 -2.8971 2.00000
270 -2.8751 2.00000
271 -2.8603 2.00000
272 -2.7731 2.00000
273 -2.7118 2.00000
274 -2.6716 2.00000
275 -2.6189 2.00000
276 -2.6083 2.00000
277 -2.4817 2.00000
278 -2.4762 2.00000
279 -2.4417 2.00000
280 -1.3761 2.00061
281 3.0294 -0.00000
282 3.3004 -0.00000
283 3.6265 -0.00000
284 3.6752 -0.00000
285 4.0780 -0.00000
286 4.1050 -0.00000
287 4.4316 0.00000
288 4.6501 0.00000
289 4.7651 0.00000
290 4.7804 0.00000
291 4.8107 0.00000
292 4.8317 0.00000
293 5.0628 0.00000
294 5.1429 0.00000
295 5.2531 0.00000
296 5.3064 0.00000
297 5.3835 0.00000
298 5.4893 0.00000
299 5.5316 0.00000
300 5.5893 0.00000
301 5.6534 0.00000
302 5.6649 0.00000
303 5.7457 0.00000
304 5.8021 0.00000
305 5.8824 0.00000
306 5.8996 0.00000
307 5.9330 0.00000
308 6.0020 0.00000
309 6.0291 0.00000
310 6.1057 0.00000
311 6.1915 0.00000
312 6.2599 0.00000
313 6.2870 0.00000
314 6.3156 0.00000
315 6.3894 0.00000
316 6.3978 0.00000
317 6.4218 0.00000
318 6.4584 0.00000
319 6.4664 0.00000
320 6.4886 0.00000
321 6.5272 0.00000
322 6.5330 0.00000
323 6.6127 0.00000
324 6.6359 0.00000
325 6.6552 0.00000
326 6.6703 0.00000
327 6.7305 0.00000
328 6.7591 0.00000
329 6.7798 0.00000
330 6.7952 0.00000
331 6.8055 0.00000
332 6.8363 0.00000
333 6.8484 0.00000
334 6.9355 0.00000
335 6.9401 0.00000
336 6.9825 0.00000
337 6.9939 0.00000
338 7.0271 0.00000
339 7.0537 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4275 2.00000
2 -21.9259 2.00000
3 -21.7950 2.00000
4 -21.7254 2.00000
5 -21.6658 2.00000
6 -21.6387 2.00000
7 -21.5573 2.00000
8 -21.4977 2.00000
9 -21.4736 2.00000
10 -21.4397 2.00000
11 -21.3857 2.00000
12 -21.3608 2.00000
13 -21.3019 2.00000
14 -21.2817 2.00000
15 -21.2180 2.00000
16 -21.1731 2.00000
17 -21.1348 2.00000
18 -21.0995 2.00000
19 -21.0624 2.00000
20 -20.9645 2.00000
21 -20.9427 2.00000
22 -20.9033 2.00000
23 -20.8115 2.00000
24 -20.7750 2.00000
25 -20.7139 2.00000
26 -20.6644 2.00000
27 -20.6366 2.00000
28 -20.5659 2.00000
29 -20.5142 2.00000
30 -20.4879 2.00000
31 -20.4501 2.00000
32 -20.4198 2.00000
33 -20.3934 2.00000
34 -20.3795 2.00000
35 -20.3490 2.00000
36 -20.3118 2.00000
37 -20.2388 2.00000
38 -20.2003 2.00000
39 -20.1644 2.00000
40 -20.1183 2.00000
41 -20.1088 2.00000
42 -20.1066 2.00000
43 -20.0901 2.00000
44 -20.0650 2.00000
45 -20.0584 2.00000
46 -20.0524 2.00000
47 -20.0218 2.00000
48 -19.9974 2.00000
49 -19.9777 2.00000
50 -19.9494 2.00000
51 -19.9322 2.00000
52 -19.9176 2.00000
53 -19.8843 2.00000
54 -19.8709 2.00000
55 -19.8509 2.00000
56 -19.8370 2.00000
57 -19.8268 2.00000
58 -19.7918 2.00000
59 -19.7705 2.00000
60 -19.7562 2.00000
61 -19.7468 2.00000
62 -19.7399 2.00000
63 -19.7354 2.00000
64 -19.7187 2.00000
65 -19.6343 2.00000
66 -19.6149 2.00000
67 -19.6088 2.00000
68 -19.5834 2.00000
69 -19.4844 2.00000
70 -19.4052 2.00000
71 -11.3893 2.00000
72 -11.2173 2.00000
73 -11.1564 2.00000
74 -11.0943 2.00000
75 -11.0648 2.00000
76 -10.8900 2.00000
77 -10.8384 2.00000
78 -10.8196 2.00000
79 -10.7560 2.00000
80 -10.6988 2.00000
81 -10.4992 2.00000
82 -10.4246 2.00000
83 -10.3243 2.00000
84 -10.2934 2.00000
85 -10.0218 2.00000
86 -9.9766 2.00000
87 -9.8509 2.00000
88 -9.7216 2.00000
89 -9.5442 2.00000
90 -9.4616 2.00000
91 -9.4376 2.00000
92 -9.2730 2.00000
93 -9.2366 2.00000
94 -9.1279 2.00000
95 -9.0783 2.00000
96 -8.9875 2.00000
97 -8.9287 2.00000
98 -8.8484 2.00000
99 -8.7912 2.00000
100 -8.7595 2.00000
101 -8.7116 2.00000
102 -8.6957 2.00000
103 -8.5994 2.00000
104 -8.4682 2.00000
105 -8.4451 2.00000
106 -8.4226 2.00000
107 -8.3506 2.00000
108 -8.3236 2.00000
109 -8.3163 2.00000
110 -8.2205 2.00000
111 -8.1596 2.00000
112 -8.0610 2.00000
113 -7.9859 2.00000
114 -7.9841 2.00000
115 -7.9619 2.00000
116 -7.9350 2.00000
117 -7.9138 2.00000
118 -7.9041 2.00000
119 -7.8723 2.00000
120 -7.8477 2.00000
121 -7.8159 2.00000
122 -7.8058 2.00000
123 -7.7758 2.00000
124 -7.7625 2.00000
125 -7.7246 2.00000
126 -7.6906 2.00000
127 -7.6802 2.00000
128 -7.6479 2.00000
129 -7.6372 2.00000
130 -7.6068 2.00000
131 -7.5899 2.00000
132 -7.5082 2.00000
133 -7.5026 2.00000
134 -7.4469 2.00000
135 -7.3914 2.00000
136 -7.3775 2.00000
137 -7.3633 2.00000
138 -7.1701 2.00000
139 -7.1616 2.00000
140 -7.1556 2.00000
141 -6.9560 2.00000
142 -6.7203 2.00000
143 -6.1178 2.00000
144 -6.0392 2.00000
145 -5.9346 2.00000
146 -5.8450 2.00000
147 -5.7562 2.00000
148 -5.7379 2.00000
149 -5.6673 2.00000
150 -5.6175 2.00000
151 -5.5994 2.00000
152 -5.5603 2.00000
153 -5.5477 2.00000
154 -5.5079 2.00000
155 -5.5063 2.00000
156 -5.4980 2.00000
157 -5.4375 2.00000
158 -5.4055 2.00000
159 -5.3735 2.00000
160 -5.3356 2.00000
161 -5.3090 2.00000
162 -5.3058 2.00000
163 -5.2799 2.00000
164 -5.2530 2.00000
165 -5.2318 2.00000
166 -5.2248 2.00000
167 -5.1981 2.00000
168 -5.1699 2.00000
169 -5.1562 2.00000
170 -5.1295 2.00000
171 -5.1110 2.00000
172 -5.0851 2.00000
173 -5.0482 2.00000
174 -5.0109 2.00000
175 -4.9911 2.00000
176 -4.9335 2.00000
177 -4.9171 2.00000
178 -4.9059 2.00000
179 -4.8796 2.00000
180 -4.8556 2.00000
181 -4.8369 2.00000
182 -4.8242 2.00000
183 -4.8110 2.00000
184 -4.8032 2.00000
185 -4.7654 2.00000
186 -4.7556 2.00000
187 -4.7382 2.00000
188 -4.7180 2.00000
189 -4.6803 2.00000
190 -4.6631 2.00000
191 -4.6466 2.00000
192 -4.6219 2.00000
193 -4.5742 2.00000
194 -4.5584 2.00000
195 -4.5309 2.00000
196 -4.4742 2.00000
197 -4.4503 2.00000
198 -4.4390 2.00000
199 -4.4113 2.00000
200 -4.3966 2.00000
201 -4.3685 2.00000
202 -4.3372 2.00000
203 -4.3344 2.00000
204 -4.2970 2.00000
205 -4.2675 2.00000
206 -4.2579 2.00000
207 -4.2272 2.00000
208 -4.2078 2.00000
209 -4.1903 2.00000
210 -4.1873 2.00000
211 -4.1794 2.00000
212 -4.1509 2.00000
213 -4.1448 2.00000
214 -4.1353 2.00000
215 -4.1049 2.00000
216 -4.0530 2.00000
217 -4.0320 2.00000
218 -4.0072 2.00000
219 -3.9734 2.00000
220 -3.9582 2.00000
221 -3.9435 2.00000
222 -3.9264 2.00000
223 -3.8978 2.00000
224 -3.8933 2.00000
225 -3.8697 2.00000
226 -3.8589 2.00000
227 -3.8175 2.00000
228 -3.8111 2.00000
229 -3.7810 2.00000
230 -3.7737 2.00000
231 -3.7246 2.00000
232 -3.7184 2.00000
233 -3.7036 2.00000
234 -3.6778 2.00000
235 -3.6693 2.00000
236 -3.6298 2.00000
237 -3.5975 2.00000
238 -3.5622 2.00000
239 -3.5548 2.00000
240 -3.5253 2.00000
241 -3.5026 2.00000
242 -3.4724 2.00000
243 -3.4144 2.00000
244 -3.3954 2.00000
245 -3.3806 2.00000
246 -3.3352 2.00000
247 -3.3218 2.00000
248 -3.3031 2.00000
249 -3.2712 2.00000
250 -3.2686 2.00000
251 -3.2379 2.00000
252 -3.2247 2.00000
253 -3.2102 2.00000
254 -3.1847 2.00000
255 -3.1832 2.00000
256 -3.1626 2.00000
257 -3.1416 2.00000
258 -3.1255 2.00000
259 -3.1122 2.00000
260 -3.1001 2.00000
261 -3.0673 2.00000
262 -3.0585 2.00000
263 -3.0347 2.00000
264 -2.9911 2.00000
265 -2.9792 2.00000
266 -2.9609 2.00000
267 -2.9355 2.00000
268 -2.9278 2.00000
269 -2.8919 2.00000
270 -2.8793 2.00000
271 -2.8731 2.00000
272 -2.8057 2.00000
273 -2.7264 2.00000
274 -2.7163 2.00000
275 -2.5704 2.00000
276 -2.5529 2.00000
277 -2.5320 2.00000
278 -2.4967 2.00000
279 -2.4849 2.00000
280 -1.3758 1.99995
281 3.2484 -0.00000
282 3.5500 -0.00000
283 4.0087 -0.00000
284 4.0548 -0.00000
285 4.0901 -0.00000
286 4.1124 -0.00000
287 4.1361 0.00000
288 4.2060 0.00000
289 4.4232 0.00000
290 4.4765 0.00000
291 4.6580 0.00000
292 4.6862 0.00000
293 4.8299 0.00000
294 4.9891 0.00000
295 5.1032 0.00000
296 5.2177 0.00000
297 5.3091 0.00000
298 5.3773 0.00000
299 5.4785 0.00000
300 5.6221 0.00000
301 5.6477 0.00000
302 5.6685 0.00000
303 5.7382 0.00000
304 5.8415 0.00000
305 5.9815 0.00000
306 6.0087 0.00000
307 6.1190 0.00000
308 6.1328 0.00000
309 6.2033 0.00000
310 6.2623 0.00000
311 6.2814 0.00000
312 6.3245 0.00000
313 6.3367 0.00000
314 6.3703 0.00000
315 6.3975 0.00000
316 6.4698 0.00000
317 6.4816 0.00000
318 6.5159 0.00000
319 6.5401 0.00000
320 6.5600 0.00000
321 6.5789 0.00000
322 6.6304 0.00000
323 6.6838 0.00000
324 6.7120 0.00000
325 6.7214 0.00000
326 6.7556 0.00000
327 6.7585 0.00000
328 6.7844 0.00000
329 6.8094 0.00000
330 6.8636 0.00000
331 6.8878 0.00000
332 6.8969 0.00000
333 6.9146 0.00000
334 6.9352 0.00000
335 6.9530 0.00000
336 6.9831 0.00000
337 6.9967 0.00000
338 6.9991 0.00000
339 7.0794 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -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 -0.000 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
-7.077 3.881 -0.117 -0.012 -0.040 0.047 0.005 0.019
0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -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 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 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 57608.28078 57543.33728-69213.10694 -99.73253 441.25319 -169.18831
Hartree 67545.83325 67245.54369-56926.61305 -6.90472 466.59288 -110.92402
E(xc) -2610.97361 -2609.48241 -2611.09169 0.53795 -0.15268 -0.34429
Local ************************118238.22778 108.87020 -927.07316 250.92579
n-local -800.14841 -795.29550 -780.81031 -10.88813 -4.11377 -0.27673
augment 335.35538 332.15722 329.60091 1.12001 1.57641 1.87898
Kinetic 10531.46884 10479.21800 10439.65165 15.00375 23.67975 26.78508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2685645 -24.8013741 -40.5444526 8.0065240 1.7626147 -1.1434897
in kB -13.1577808 -17.8629823 -29.2018029 5.7666320 1.2695085 -0.8235889
external PRESSURE = -20.0741887 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.112E+02 0.735E+02 -.441E+01 -.103E+02 -.734E+02 -.455E+00 -.758E+00 -.330E-01 -.272E-04 -.122E-03 -.236E-03
0.233E+01 0.783E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.768E-01 -.258E+00 -.307E+00 -.135E-04 -.562E-04 0.173E-03
0.449E+02 0.564E+02 -.459E+03 -.449E+02 -.575E+02 0.459E+03 0.169E-01 0.104E+01 0.397E+00 0.158E-05 -.302E-03 0.432E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.969E-04 -.422E-04 0.154E-03
0.185E+02 0.184E+00 -.774E+02 -.156E+02 0.124E+01 0.780E+02 -.291E+01 -.886E+00 -.116E+01 -.104E-03 -.780E-04 -.457E-03
0.814E+01 0.286E+00 0.375E+03 -.796E+01 -.102E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.711E-04 -.370E-04 0.366E-03
-.616E+01 0.483E+01 -.215E+03 -.417E+00 -.196E+01 0.215E+03 0.655E+01 -.289E+01 -.899E+00 0.888E-04 -.163E-03 -.106E-03
-.400E+00 -.155E+00 0.742E+02 0.267E+00 -.487E-01 -.740E+02 0.209E-01 -.188E-01 0.697E-02 0.138E-05 0.643E-04 -.211E-03
-.326E+00 0.557E+01 0.227E+03 0.189E+00 -.522E+01 -.227E+03 0.104E+00 -.346E+00 -.267E+00 0.566E-05 -.604E-05 0.215E-03
0.288E+02 -.643E+02 -.450E+03 -.305E+02 0.634E+02 0.449E+03 0.171E+01 0.837E+00 0.528E+00 0.526E-04 0.388E-03 0.839E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.952E-04 0.207E-03 0.166E-04
0.954E+01 0.177E+01 -.104E+03 -.905E+01 -.238E+01 0.103E+03 -.595E-01 0.354E+00 0.102E+01 -.172E-03 0.623E-04 -.189E-03
0.661E+01 -.219E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.760E-01 -.185E-01 0.373E+00 -.667E-04 0.132E-03 0.336E-03
0.292E+01 0.226E+02 -.271E+03 -.253E+01 -.212E+02 0.273E+03 -.388E+00 -.135E+01 -.144E+01 -.111E-04 0.779E-04 0.470E-04
-.410E+01 -.159E+01 0.816E+02 0.417E+01 0.113E+01 -.821E+02 -.336E-01 0.411E+00 0.262E+00 0.614E-04 -.988E-04 -.167E-03
-.652E+01 0.635E+01 0.227E+03 0.652E+01 -.607E+01 -.227E+03 0.701E-01 -.316E+00 0.249E+00 -.769E-05 -.334E-04 0.193E-03
-.465E+02 0.861E+02 -.496E+03 0.436E+02 -.823E+02 0.494E+03 0.290E+01 -.381E+01 0.256E+01 -.203E-04 -.223E-03 0.313E-03
-.601E+01 -.429E+01 0.511E+03 0.562E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.383E-04 -.108E-03 0.266E-03
0.905E+00 -.170E+02 -.647E+02 -.165E+01 0.182E+02 0.642E+02 0.485E+00 -.374E+00 0.307E+00 0.881E-04 -.138E-03 -.434E-03
-.125E+01 0.716E+00 0.381E+03 0.129E+01 -.682E+00 -.381E+03 -.298E-01 0.353E-01 -.336E+00 -.332E-04 -.379E-04 0.395E-03
-.118E+02 -.252E+02 -.230E+03 0.145E+02 0.246E+02 0.229E+03 -.270E+01 0.568E+00 0.167E+01 -.244E-04 -.903E-04 -.127E-03
-.258E+01 -.859E+01 0.745E+02 0.240E+01 0.759E+01 -.742E+02 0.120E+00 0.921E+00 -.196E+00 0.733E-04 0.132E-03 -.246E-03
-.107E-01 0.450E+01 0.232E+03 0.395E+00 -.428E+01 -.232E+03 -.308E+00 -.205E+00 0.236E+00 -.489E-04 0.311E-04 0.199E-03
-.384E+02 -.693E+02 -.481E+03 0.341E+02 0.711E+02 0.484E+03 0.433E+01 -.173E+01 -.331E+01 0.225E-04 0.213E-03 0.721E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.159E+01 0.196E-04 0.154E-03 0.162E-03
-.357E+01 0.472E+01 -.103E+03 0.251E+01 -.623E+01 0.102E+03 0.147E+01 0.855E+00 0.245E+01 0.947E-04 0.520E-04 -.288E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.366E+00 -.621E-01 -.485E-04 0.133E-03 0.423E-03
-.232E+02 0.125E+02 -.281E+03 0.208E+02 -.136E+02 0.280E+03 0.234E+01 0.116E+01 0.971E+00 0.149E-04 0.794E-04 -.797E-04
-.242E+02 0.226E+02 -.559E+03 0.274E+02 -.219E+02 0.556E+03 -.321E+01 -.692E+00 0.222E+01 -.156E-04 0.121E-03 0.759E-03
-.594E+01 0.638E+02 -.576E+03 0.368E+01 -.630E+02 0.573E+03 0.229E+01 -.879E+00 0.293E+01 0.383E-05 -.205E-03 0.638E-03
0.143E+02 -.110E+02 -.562E+03 -.126E+02 0.133E+02 0.561E+03 -.193E+01 -.217E+01 0.101E+00 -.179E-03 0.316E-03 0.101E-02
0.769E+02 -.486E+02 0.902E+03 -.968E+02 0.417E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.113E-03 -.311E-03 -.268E-03
0.518E+02 -.243E+02 -.116E+03 -.622E+02 0.364E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.247E-03 -.221E-03 -.443E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.172E+01 -.253E+00 0.112E-04 -.984E-04 0.498E-03
0.949E+02 0.973E+02 -.345E+03 -.106E+03 -.107E+03 0.326E+03 0.106E+02 0.969E+01 0.190E+02 -.732E-04 -.565E-03 0.295E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.755E-04 -.134E-03 -.382E-03
-.615E+02 -.288E+02 0.701E+02 0.799E+02 0.385E+02 -.791E+02 -.184E+02 -.981E+01 0.894E+01 -.147E-03 -.230E-03 -.583E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.719E-01 -.572E-05 -.120E-03 0.543E-03
0.302E+02 -.269E+02 -.618E+03 -.221E+02 0.142E+02 0.633E+03 -.812E+01 0.127E+02 -.154E+02 -.401E-05 0.310E-03 0.747E-03
0.166E+02 0.975E+02 0.708E+03 -.203E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.436E+01 -.664E-04 0.129E-05 0.574E-03
0.637E+02 -.114E+02 -.909E+02 -.777E+02 0.875E+01 0.755E+02 0.135E+02 0.199E+01 0.166E+02 0.224E-03 -.916E-04 -.780E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.945E-04 -.983E-04 0.482E-03
0.472E+02 -.940E+02 -.326E+03 -.518E+02 0.112E+03 0.341E+03 0.460E+01 -.180E+02 -.158E+02 -.164E-03 -.123E-03 -.437E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.198E-04 -.904E-04 -.150E-03
0.785E+02 0.866E+02 -.866E+03 -.814E+02 -.707E+02 0.897E+03 0.288E+01 -.159E+02 -.310E+02 0.270E-03 -.615E-03 0.894E-03
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.867E-04 -.222E-03 0.617E-04
-.545E+02 0.108E+03 -.955E+03 0.581E+02 -.115E+03 0.978E+03 -.362E+01 0.724E+01 -.226E+02 0.869E-04 0.214E-05 0.782E-03
0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.254E-03 -.336E-03 0.102E-03
0.730E+02 -.459E+02 -.692E+02 -.883E+02 0.550E+02 0.786E+02 0.150E+02 -.898E+01 -.986E+01 -.120E-03 0.235E-03 -.567E-03
0.103E+03 -.257E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.151E+01 -.447E+00 0.728E-04 0.132E-03 0.548E-03
-.648E+02 -.154E+02 -.449E+03 0.824E+02 0.410E+01 0.438E+03 -.176E+02 0.113E+02 0.110E+02 -.276E-05 0.588E-03 0.476E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.162E-03 0.380E-03 -.617E-03
-.519E+02 -.409E+02 0.584E+02 0.664E+02 0.515E+02 -.692E+02 -.146E+02 -.104E+02 0.109E+02 -.192E-03 0.207E-03 -.255E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.446E+03 -.219E+02 0.170E+01 -.192E+00 -.197E-04 0.517E-04 0.585E-03
-.658E+02 0.775E+02 -.698E+03 0.865E+02 -.849E+02 0.715E+03 -.207E+02 0.738E+01 -.166E+02 -.119E-03 -.172E-03 0.676E-03
0.983E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.813E-04 0.302E-03 0.508E-03
0.484E+02 0.325E+02 -.145E+03 -.604E+02 -.364E+02 0.128E+03 0.122E+02 0.373E+01 0.173E+02 0.130E-03 0.132E-03 -.285E-03
0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.126E-03 0.159E-03 0.384E-03
0.574E+02 0.167E+02 -.404E+03 -.691E+02 -.158E+02 0.420E+03 0.116E+02 -.937E+00 -.163E+02 -.112E-03 0.150E-03 -.112E-03
-.356E+02 0.763E+02 0.131E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.507E-04 0.115E-03 -.204E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.782E-04 0.455E-04 0.215E-03
-.869E+02 -.526E+02 -.959E+03 0.952E+02 0.594E+02 0.985E+03 -.835E+01 -.687E+01 -.252E+02 0.117E-03 0.412E-03 0.146E-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 0.309E-04 -.276E-03 -.101E-03
0.529E+02 -.164E+02 -.116E+03 -.660E+02 0.301E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.246E-03 -.250E-03 -.547E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.101E-03 -.817E-04 0.677E-03
-.221E+02 0.108E+03 -.354E+03 0.118E+02 -.122E+03 0.336E+03 0.103E+02 0.140E+02 0.185E+02 0.216E-03 -.444E-03 -.768E-04
-.580E+02 0.821E+02 0.857E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.232E-03 -.225E-03 -.139E-03
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.800E-04 -.187E-03 -.566E-03
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.308E-04 -.107E-03 0.359E-03
-.817E+02 -.103E+03 -.499E+03 0.928E+02 0.127E+03 0.493E+03 -.111E+02 -.233E+02 0.621E+01 -.175E-03 -.851E-04 0.503E-03
0.163E+00 0.701E+02 0.696E+03 0.267E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.748E-04 -.625E-04 0.532E-03
0.761E+01 0.633E+02 -.129E+03 -.120E+02 -.796E+02 0.114E+03 0.550E+01 0.160E+02 0.124E+02 -.245E-03 -.282E-03 -.298E-03
0.541E+01 -.822E+02 0.643E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.384E-04 -.152E-03 0.640E-03
-.967E+01 -.144E+03 -.319E+03 0.221E+01 0.165E+03 0.333E+03 0.747E+01 -.210E+02 -.135E+02 0.225E-03 0.228E-04 -.405E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.289E-04 -.514E-04 -.286E-04
0.135E+02 0.207E+03 -.911E+03 -.197E+02 -.232E+03 0.926E+03 0.622E+01 0.243E+02 -.155E+02 -.193E-03 -.579E-03 0.893E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.788E-04 -.184E-03 0.910E-04
0.736E+02 0.107E+03 -.100E+04 -.870E+02 -.109E+03 0.103E+04 0.133E+02 0.114E+01 -.297E+02 0.414E-04 -.631E-03 0.133E-02
0.701E+02 -.465E+02 0.905E+03 -.923E+02 0.406E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.774E-04 -.360E-03 0.229E-03
0.470E+02 -.596E+02 -.111E+03 -.581E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.285E-03 0.235E-03 -.733E-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 0.582E-04 0.805E-04 0.750E-03
-.363E+02 0.460E+01 -.496E+03 0.413E+02 -.198E+02 0.485E+03 -.496E+01 0.153E+02 0.106E+02 -.123E-03 0.479E-03 0.640E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.123E-03 0.381E-03 -.249E-03
-.600E+02 -.360E+02 0.805E+02 0.750E+02 0.480E+02 -.936E+02 -.151E+02 -.119E+02 0.130E+02 0.123E-04 0.167E-03 -.192E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 -.597E-06 0.139E-03 0.442E-03
-.106E+03 0.578E+02 -.651E+03 0.124E+03 -.658E+02 0.659E+03 -.182E+02 0.798E+01 -.769E+01 0.454E-05 -.308E-03 0.303E-03
0.468E+01 0.491E+02 0.701E+03 -.474E+01 -.641E+02 -.705E+03 0.121E+00 0.150E+02 0.389E+01 0.894E-04 0.380E-03 0.411E-03
0.432E+02 0.623E+02 -.178E+03 -.568E+02 -.767E+02 0.163E+03 0.129E+02 0.149E+02 0.173E+02 -.512E-04 0.272E-03 -.469E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.536E-04 0.171E-03 0.499E-03
0.252E+02 0.180E+02 -.389E+03 -.355E+02 -.117E+02 0.402E+03 0.103E+02 -.631E+01 -.123E+02 0.111E-03 0.146E-04 -.203E-03
-.361E+02 0.226E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.762E-04 0.133E-03 -.661E-04
0.345E+02 -.893E+02 -.618E+03 -.440E+02 0.879E+02 0.593E+03 0.956E+01 0.140E+01 0.245E+02 0.786E-04 0.644E-03 0.139E-02
-.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.622E-04 0.962E-04 0.224E-03
0.935E+02 -.135E+03 -.874E+03 -.106E+03 0.148E+03 0.893E+03 0.129E+02 -.133E+02 -.194E+02 -.209E-03 0.620E-03 0.157E-02
-.157E+02 0.913E+02 -.960E+03 0.224E+02 -.964E+02 0.978E+03 -.672E+01 0.508E+01 -.187E+02 -.170E-03 0.991E-04 0.147E-02
0.255E+01 0.158E+02 -.477E+03 -.252E+02 0.330E+01 0.469E+03 0.227E+02 -.192E+02 0.791E+01 0.997E-04 -.376E-03 0.434E-03
-.764E+02 -.157E+03 -.950E+03 0.102E+03 0.149E+03 0.978E+03 -.259E+02 0.773E+01 -.279E+02 -.214E-03 -.140E-03 0.761E-03
-.893E+02 0.991E+01 -.929E+03 0.110E+03 0.215E+02 0.939E+03 -.209E+02 -.314E+02 -.995E+01 -.834E-04 0.812E-04 0.174E-02
0.992E+02 -.155E+03 -.718E+03 -.113E+03 0.180E+03 0.693E+03 0.138E+02 -.249E+02 0.251E+02 0.221E-03 0.499E-03 0.156E-02
-.240E+02 -.370E+02 -.917E+03 -.423E+01 0.502E+02 0.938E+03 0.282E+02 -.131E+02 -.203E+02 -.263E-03 0.360E-03 0.112E-02
0.104E+03 -.101E+03 -.681E+03 -.129E+03 0.118E+03 0.718E+03 0.258E+02 -.177E+02 -.363E+02 -.658E-03 0.442E-03 0.796E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.694E-05 -.308E-04 -.466E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.673E-05 -.353E-04 -.108E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.258E-04 0.355E-06 -.291E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.195E-04 0.642E-04 -.215E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.183E-04 -.405E-06 -.185E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.162E-05 -.640E-04 -.170E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.147E-04 0.698E-05 0.105E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.626E-05 0.705E-04 -.111E-03
-.354E+02 0.366E+02 -.267E+02 0.413E+02 -.393E+02 0.224E+02 -.589E+01 0.273E+01 0.433E+01 -.185E-04 -.487E-04 0.264E-04
0.455E+02 0.544E+02 -.974E+02 -.514E+02 -.590E+02 0.941E+02 0.583E+01 0.463E+01 0.328E+01 -.129E-04 -.112E-03 0.792E-04
0.464E+02 -.768E+02 -.146E+03 -.513E+02 0.835E+02 0.146E+03 0.491E+01 -.670E+01 0.437E+00 -.844E-04 -.154E-04 0.138E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.830E+02 0.165E+03 -.257E+01 0.774E+01 -.592E+00 0.444E-04 -.608E-04 0.276E-03
0.317E+02 -.123E+00 -.203E+03 -.355E+02 -.264E+01 0.210E+03 0.386E+01 0.277E+01 -.678E+01 0.748E-06 0.564E-04 0.371E-03
-.872E+02 0.106E+02 -.166E+03 0.951E+02 -.115E+02 0.169E+03 -.787E+01 0.103E+01 -.246E+01 -.467E-04 0.775E-04 0.122E-03
-.550E+02 0.230E+02 -.123E+03 0.618E+02 -.267E+02 0.124E+03 -.705E+01 0.382E+01 -.549E+00 -.167E-03 0.886E-04 0.116E-03
0.342E+02 -.235E+02 -.527E+02 -.360E+02 0.237E+02 0.438E+02 0.174E+01 -.159E+00 0.839E+01 -.639E-04 0.699E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.186E+02 0.101E+03 -.369E-12 -.128E-12 0.303E-11 0.138E+03 0.186E+02 -.101E+03 -.562E-03 0.819E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.020585 0.091631 0.062289
3.65212 1.18156 7.18930 -0.085387 -0.053586 -0.084206
2.94180 0.85308 14.25103 0.016773 0.000921 0.016589
0.98910 3.84707 3.50002 -0.006714 -0.017583 -0.035568
0.92085 3.69558 10.83033 -0.040910 0.533651 -0.583450
3.43530 3.58730 5.34971 -0.010806 0.013196 -0.086167
3.37360 3.35303 12.55861 -0.027385 -0.025975 -0.030904
1.26609 6.12413 8.94221 -0.112421 -0.222710 0.237519
3.70954 6.05660 7.17783 -0.033490 0.002505 0.036220
3.23179 5.73600 14.48642 0.039153 -0.026815 0.067979
1.11662 8.70475 3.42756 0.001112 -0.009447 -0.043542
0.87078 8.50959 10.85368 0.429601 -0.258868 -0.029116
3.51474 8.46827 5.34655 -0.020559 -0.032260 -0.095206
3.39047 8.16099 12.63730 -0.008415 0.066998 -0.037106
6.09869 1.66134 9.05363 0.034883 -0.040708 -0.232896
8.48284 0.93746 7.21389 0.067292 -0.037196 -0.119342
7.94062 1.18208 14.44707 -0.013520 -0.003157 0.021106
5.82459 3.56938 3.47336 0.043860 -0.007624 -0.016031
5.85726 4.11193 10.79327 -0.263380 0.861350 -0.193818
8.26296 3.36034 5.36980 0.009258 0.068368 -0.090703
8.18814 3.43981 12.55401 0.011789 0.010070 0.014408
6.17059 6.58832 9.01652 -0.060896 -0.083182 0.101874
8.54518 5.86533 7.14066 0.075544 0.015631 0.012913
7.97237 6.37721 15.21565 -0.000845 0.006100 0.009651
5.89578 8.44666 3.45139 0.049331 -0.008960 0.000535
5.76001 8.98597 10.84576 0.402470 -0.653713 0.578330
8.36136 8.25931 5.29831 0.011049 0.002951 -0.110004
8.21793 8.33471 12.75387 0.009995 -0.001708 0.014283
9.40887 3.75904 15.25776 -0.013792 0.008777 -0.004118
5.29695 2.10062 15.16325 0.028031 -0.023125 -0.014591
5.51987 5.01095 16.23294 -0.208615 0.052262 -0.148168
0.70693 0.14143 2.41478 -0.016975 -0.015052 0.022649
0.80354 0.27316 10.26625 -0.102530 -0.023426 -0.001792
2.94701 2.33916 6.28181 0.005379 0.006743 0.037424
2.89667 1.80774 12.92188 -0.012655 0.029618 -0.026137
1.51405 2.61122 2.51433 0.000593 0.037605 0.011854
1.53129 2.68814 9.71572 -0.030010 -0.177601 -0.068393
4.08418 4.76374 6.26957 0.021205 -0.068735 -0.005918
3.51744 4.23941 13.92933 -0.015270 0.023885 -0.005447
4.54227 3.00340 4.30632 0.032415 -0.020666 0.012241
4.37915 3.64663 11.25426 -0.476354 -0.667487 1.137375
2.17960 4.23687 4.54798 -0.037585 0.019709 0.021301
1.95137 3.96849 12.01827 0.021439 0.001430 0.009239
2.61443 0.67776 8.34077 0.025022 -0.005553 -0.011580
1.47603 0.66636 14.93563 0.001323 0.001609 0.008494
0.14594 1.40314 7.86828 -0.034842 0.024754 -0.018033
8.73980 2.23593 15.43244 -0.000660 -0.000659 -0.004670
0.50429 5.06347 2.56386 -0.008785 -0.017682 0.024005
0.70026 5.12930 10.09721 -0.301851 0.179402 -0.499108
3.01379 7.22496 6.27768 -0.012450 0.050894 -0.007700
3.74314 6.71146 13.27192 -0.026588 -0.040184 -0.014652
1.62502 7.42434 2.49227 0.003308 0.006901 0.024601
1.41301 7.57706 9.64875 -0.049109 0.131333 0.003249
4.11910 9.66193 6.27926 0.020987 -0.022795 0.026925
3.68103 9.21141 13.84430 -0.013063 0.000328 -0.012052
4.65353 7.88023 4.34164 0.015362 0.004512 0.032554
4.29534 8.47306 11.32413 0.153974 -0.073388 0.027007
2.28489 9.10392 4.49575 -0.011687 0.025809 0.035511
1.84045 8.37291 12.16432 -0.000559 -0.003904 0.015033
2.70938 5.61923 8.39061 0.071173 0.018261 -0.072256
0.28934 6.25201 7.65414 -0.019361 0.063651 -0.084677
8.93964 5.20337 15.92854 -0.000434 -0.056278 0.006012
5.44646 9.61874 2.44216 0.012346 -0.010870 0.014685
5.61774 0.77526 10.33697 0.068682 -0.057078 0.258692
7.97477 1.89250 6.00260 -0.025709 0.023130 0.042680
7.66179 1.96113 13.03035 0.003016 0.005689 -0.002104
6.34807 2.30089 2.53032 -0.009449 0.026354 0.007366
6.42912 3.15709 9.60395 0.086643 -0.053079 0.205031
8.57548 4.32833 6.63677 -0.011358 -0.088221 -0.032059
9.02997 4.16167 13.72127 0.009240 -0.004538 -0.005692
9.51132 3.20221 4.34874 0.052058 -0.032571 0.004656
9.23204 3.17467 11.40587 1.100864 -0.329313 -1.746997
6.98899 3.94268 4.55149 -0.044501 0.012801 0.015313
6.89345 4.24024 12.04711 0.010781 -0.000106 0.010117
7.40348 0.94330 8.42361 -0.098086 0.025654 0.086668
6.50632 0.95451 15.22758 0.025779 0.001355 -0.013653
4.96210 1.80524 7.91040 0.078329 0.018204 0.096655
3.83301 1.48459 15.48838 -0.037329 0.003643 -0.008600
5.40975 4.75821 2.47045 -0.007964 -0.002443 -0.007692
5.73783 5.63544 10.25661 -0.196910 0.062074 -0.332288
8.05979 6.77225 5.88408 -0.032940 0.040883 0.008175
8.23498 6.99154 13.70062 0.013296 0.034867 -0.059922
6.38818 7.16377 2.51243 0.009023 0.017904 0.014505
6.32809 8.08806 9.62085 -0.013215 0.129858 -0.043737
8.67768 9.19784 6.59030 0.012321 -0.020558 0.023100
8.65241 9.53256 13.90475 0.009121 -0.008546 -0.013996
9.60864 8.12604 4.27782 0.060301 -0.026456 0.023977
9.13650 8.06737 11.37972 -0.648443 0.475073 1.585949
7.09137 8.85605 4.48321 -0.050858 0.037036 0.003475
6.76919 8.82163 12.15931 -0.005765 -0.006486 -0.004611
7.57319 6.05444 8.42243 -0.025663 -0.005251 0.000211
6.51994 5.64325 15.10885 0.043529 0.016567 -0.058968
5.07830 6.63346 7.82361 0.013017 0.022875 -0.042020
4.07350 5.71813 15.91533 0.119212 -0.059400 -0.005546
5.57876 3.37190 16.12564 0.022075 0.016067 -0.015725
5.24907 2.52822 13.56601 -0.031960 -0.002274 -0.037494
8.05653 7.55353 16.35039 -0.021185 -0.020214 0.003046
1.18513 3.57345 15.79382 0.013676 0.011995 0.004061
1.72815 6.27535 14.82224 0.015299 -0.023915 -0.014915
5.93165 5.39592 17.76882 -0.020862 0.070201 0.064619
3.54470 6.75860 18.72416 0.285683 -0.094489 0.616577
1.01464 1.08523 2.51103 0.002907 -0.016254 -0.013625
1.95568 2.89529 1.69761 0.007174 -0.015287 -0.005426
0.94436 5.95778 2.56480 0.010604 0.012260 -0.012076
2.05618 7.67303 1.65822 -0.000126 -0.016181 0.000834
5.78160 0.81113 2.52924 0.002102 -0.015317 -0.027770
6.72430 2.56641 1.67514 0.000186 -0.011973 0.003850
5.78424 5.68039 2.53562 0.012854 0.019824 -0.010872
6.77779 7.41649 1.65929 0.003892 -0.018388 0.004692
6.00295 2.17533 13.04168 0.007664 -0.011586 -0.019569
0.78931 0.11039 14.51771 -0.003297 -0.003863 -0.002549
7.47362 8.32616 16.26821 -0.005493 -0.011225 -0.007858
1.47153 2.63946 15.85066 0.007280 -0.007393 0.001464
1.29552 5.93306 15.62504 0.052483 0.008997 0.040295
6.85850 5.26250 18.02937 -0.047596 0.032074 0.046044
4.40612 6.28838 18.76632 -0.226106 0.160816 0.025506
3.36897 6.76598 17.77678 -0.151630 0.026245 -0.508291
-----------------------------------------------------------------------------------
total drift: 0.092217 0.026478 0.006595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2214256143 eV
energy without entropy= -847.2330214599 energy(sigma->0) = -847.22529090
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.490 2.082
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 0.622 0.981 0.513 2.116
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 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.975 0.492 2.094
31 0.625 0.970 0.491 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 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 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
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 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 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 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
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 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.989 0.005 4.227
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.960 0.011 4.215
99 1.243 2.961 0.011 4.214
100 1.240 2.966 0.010 4.216
101 1.250 2.937 0.016 4.203
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 0.153 0.006 0.000 0.159
117 0.160 0.006 0.000 0.166
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1060.841
User time (sec): 874.352
System time (sec): 186.489
Elapsed time (sec): 1063.154
Maximum memory used (kb): 942368.
Average memory used (kb): N/A
Minor page faults: 298375
Major page faults: 0
Voluntary context switches: 23594