./iterations/neb0_image01_iter55_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 14:37:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 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 1.64
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 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 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 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 0.860 0.519- 14 1.64 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- 17 1.64 21 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 0.572 0.346 0.688- 30 1.62 31 1.64
96 0.539 0.260 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 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 117 0.97 116 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 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 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 0.345 0.695 0.759- 101 0.97
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
0.301954570 0.087495850 0.608313590
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346283670 0.344105200 0.536051760
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331754830 0.588614140 0.618450200
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347970340 0.837524060 0.539400970
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814857050 0.121293790 0.616666940
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840282350 0.352957590 0.535855820
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818109290 0.654581360 0.649524160
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843320640 0.855374800 0.544400370
0.965512720 0.385780740 0.651268260
0.543505690 0.215603940 0.647298930
0.566288060 0.514221270 0.693016900
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297398180 0.185521830 0.551598820
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361072650 0.434963910 0.594632780
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200267240 0.407238180 0.513024890
0.268303470 0.069554680 0.356021960
0.151519630 0.068366180 0.637552300
0.014977020 0.143995640 0.335854020
0.896933420 0.229413420 0.658715170
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384044810 0.688708850 0.566519060
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377808440 0.945279980 0.590957290
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188833360 0.859565030 0.519245860
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917389260 0.533945820 0.679905550
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786245320 0.201165360 0.556187000
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926550430 0.427070280 0.585691060
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707447680 0.435109330 0.514223490
0.759774050 0.096805540 0.359557990
0.667694520 0.098077090 0.650036270
0.509230030 0.185260820 0.337651730
0.393342830 0.152245750 0.661158420
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844920130 0.717479390 0.584778360
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887828730 0.978235940 0.593541600
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694640180 0.905308590 0.519004330
0.777189760 0.621330640 0.359507640
0.668953770 0.579324450 0.645078890
0.521155360 0.680751250 0.333947090
0.418006500 0.586857730 0.679409700
0.572266420 0.346098280 0.688412680
0.538725810 0.259758990 0.579115360
0.826852020 0.775323120 0.697914340
0.121552090 0.366767890 0.674181620
0.177351450 0.643811470 0.632598500
0.608855910 0.553309830 0.758657030
0.363684950 0.693634680 0.799171700
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
0.616018960 0.223286050 0.556744190
0.081077970 0.011320130 0.619689930
0.766954080 0.854529360 0.694406260
0.150983750 0.270906420 0.676592670
0.132450060 0.608936760 0.666767750
0.704253130 0.539802600 0.769517340
0.451928540 0.645199790 0.800978870
0.345397530 0.694576000 0.758614420
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
0.30195457 0.08749585 0.60831359
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34628367 0.34410520 0.53605176
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33175483 0.58861414 0.61845020
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34797034 0.83752406 0.53940097
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81485705 0.12129379 0.61666694
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84028235 0.35295759 0.53585582
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81810929 0.65458136 0.64952416
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84332064 0.85537480 0.54440037
0.96551272 0.38578074 0.65126826
0.54350569 0.21560394 0.64729893
0.56628806 0.51422127 0.69301690
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29739818 0.18552183 0.55159882
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36107265 0.43496391 0.59463278
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20026724 0.40723818 0.51302489
0.26830347 0.06955468 0.35602196
0.15151963 0.06836618 0.63755230
0.01497702 0.14399564 0.33585402
0.89693342 0.22941342 0.65871517
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38404481 0.68870885 0.56651906
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37780844 0.94527998 0.59095729
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18883336 0.85956503 0.51924586
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91738926 0.53394582 0.67990555
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78624532 0.20116536 0.55618700
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92655043 0.42707028 0.58569106
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744768 0.43510933 0.51422349
0.75977405 0.09680554 0.35955799
0.66769452 0.09807709 0.65003627
0.50923003 0.18526082 0.33765173
0.39334283 0.15224575 0.66115842
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84492013 0.71747939 0.58477836
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88782873 0.97823594 0.59354160
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69464018 0.90530859 0.51900433
0.77718976 0.62133064 0.35950764
0.66895377 0.57932445 0.64507889
0.52115536 0.68075125 0.33394709
0.41800650 0.58685773 0.67940970
0.57226642 0.34609828 0.68841268
0.53872581 0.25975899 0.57911536
0.82685202 0.77532312 0.69791434
0.12155209 0.36676789 0.67418162
0.17735145 0.64381147 0.63259850
0.60885591 0.55330983 0.75865703
0.36368495 0.69363468 0.79917170
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
0.61601896 0.22328605 0.55674419
0.08107797 0.01132013 0.61968993
0.76695408 0.85452936 0.69440626
0.15098375 0.27090642 0.67659267
0.13245006 0.60893676 0.66676775
0.70425313 0.53980260 0.76951734
0.45192854 0.64519979 0.80097887
0.34539753 0.69457600 0.75861442
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94234196 0.85258756 14.25137613
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37429889 3.35307118 12.55844910
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23272523 5.73564454 14.48885338
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39073434 8.16110245 12.63691332
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94022785 1.18192550 14.44707574
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18798011 3.43933170 12.55385868
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97191872 6.37845024 15.21684417
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21758618 8.33504577 12.75403766
9.40826491 3.75917098 15.25770439
5.29609337 2.10091378 15.16471220
5.51809207 5.01073661 16.23577817
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89794303 1.80778408 12.92268064
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51840744 4.23842753 13.93086649
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95146807 3.96825914 12.01898295
2.61443487 0.67776306 8.34076855
1.47645576 0.66618194 14.93637127
0.14594088 1.40313959 7.86828051
8.74000626 2.23547778 15.43216821
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74225552 6.71099942 13.27222725
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68148634 9.21111061 13.84475828
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84005269 8.37587671 12.16472585
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93933451 5.20293893 15.92860966
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66142600 1.96021964 13.03017106
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02860389 4.16150947 13.72138273
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89359658 4.23984455 12.04706337
7.40348147 0.94330416 8.42360953
6.50622907 0.95569455 15.22884172
4.96210037 1.80524071 7.91039668
3.83285841 1.48353131 15.48940789
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23317212 6.99134877 13.70000029
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65128725 9.53224403 13.90530267
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76879620 8.82161660 12.15906736
7.57318572 6.05444458 8.42242995
6.51849960 5.64512282 15.11270181
5.07830460 6.63345802 7.82360556
4.07318910 5.71852952 15.91699304
5.57634712 3.37249239 16.12791197
5.24951668 2.53117472 13.56732934
8.05711068 7.55499658 16.35051382
1.18444246 3.57390369 15.79451126
1.72816928 6.27350498 14.82031523
5.93288682 5.39162804 17.77357413
3.54386253 6.75899829 18.72273885
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
6.00268587 2.17577072 13.04322473
0.79004968 0.11030697 14.51789738
7.47344598 8.32680753 16.26832765
1.47123397 2.63979885 15.85099656
1.29063577 5.93367465 15.62082148
6.86246786 5.26000927 18.02800600
4.40373631 6.28703322 18.76507665
3.36566406 6.76817081 17.77257588
--------------------------------------------------------------------------------------------------------
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 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231848E+04 (-0.2386382E+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 = 45921.73923231
-Hartree energ DENC = -76026.88635230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82496264
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00756070
eigenvalues EBANDS = -1935.88204200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.84815635 eV
energy without entropy = 4231.85571705 energy(sigma->0) = 4231.85067659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662507E+04 (-0.4559502E+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 = 45921.73923231
-Hartree energ DENC = -76026.88635230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82496264
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02066840
eigenvalues EBANDS = -6598.41751974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.65909229 eV
energy without entropy = -430.67976069 energy(sigma->0) = -430.66598176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128383E+03 (-0.5106233E+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 = 45921.73923231
-Hartree energ DENC = -76026.88635230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82496264
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01246490
eigenvalues EBANDS = -7111.24761570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.49739175 eV
energy without entropy = -943.50985665 energy(sigma->0) = -943.50154672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221833E+02 (-0.1217347E+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 = 45921.73923231
-Hartree energ DENC = -76026.88635230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82496264
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01236371
eigenvalues EBANDS = -7123.46584302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71572026 eV
energy without entropy = -955.72808397 energy(sigma->0) = -955.71984150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3951817E+00 (-0.3946410E+00)
number of electron 559.9999935 magnetization
augmentation part 51.8866772 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -76026.88635230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82496264
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01233649
eigenvalues EBANDS = -7123.86099754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11090200 eV
energy without entropy = -956.12323850 energy(sigma->0) = -956.11501417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080641E+03 (-0.4710084E+02)
number of electron 559.9999948 magnetization
augmentation part 42.2427480 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77332.04328893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80244835
PAW double counting = 45913.86206524 -45517.22828249
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.90777922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04683793 eV
energy without entropy = -848.05843375 energy(sigma->0) = -848.05070320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4673792E+00 (-0.1437699E+01)
number of electron 559.9999949 magnetization
augmentation part 41.5638074 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14899E+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 = 45921.73923231
-Hartree energ DENC = -77540.21165335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95822882
PAW double counting = 65573.22014275 -65176.25375571
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.76042037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57945873 eV
energy without entropy = -847.59105457 energy(sigma->0) = -847.58332401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3370266E+00 (-0.9549973E-01)
number of electron 559.9999949 magnetization
augmentation part 41.7772395 magnetization
Broyden mixing:
rms(total) = 0.59263E+00 rms(broyden)= 0.59261E+00
rms(prec ) = 0.60991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0866 1.0866 2.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77637.34686926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94066317
PAW double counting = 75629.28529518 -75232.37246207
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.21705830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24243214 eV
energy without entropy = -847.25402798 energy(sigma->0) = -847.24629742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4583376E-01 (-0.4108268E-01)
number of electron 559.9999949 magnetization
augmentation part 41.7025864 magnetization
Broyden mixing:
rms(total) = 0.85731E-01 rms(broyden)= 0.85688E-01
rms(prec ) = 0.96279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5210 1.0378 1.0378 1.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77761.55014293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85735122
PAW double counting = 83474.03085654 -83077.69203985
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.31062250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19659838 eV
energy without entropy = -847.20819422 energy(sigma->0) = -847.20046366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6450783E-02 (-0.7054513E-02)
number of electron 559.9999949 magnetization
augmentation part 41.6594355 magnetization
Broyden mixing:
rms(total) = 0.58775E-01 rms(broyden)= 0.58746E-01
rms(prec ) = 0.67047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5545 1.6755 1.0280 1.0280 0.6526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77784.68620626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40666120
PAW double counting = 83025.20208062 -82628.82677351
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.76681035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20304916 eV
energy without entropy = -847.21464501 energy(sigma->0) = -847.20691444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1923227E-03 (-0.6520095E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6729149 magnetization
Broyden mixing:
rms(total) = 0.33069E-01 rms(broyden)= 0.33066E-01
rms(prec ) = 0.41981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
2.5005 2.2621 1.0299 1.0299 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77795.47025239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51144278
PAW double counting = 82812.92214929 -82416.46504757
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.16914810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20285684 eV
energy without entropy = -847.21445268 energy(sigma->0) = -847.20672212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1452431E-02 (-0.7028824E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6735782 magnetization
Broyden mixing:
rms(total) = 0.11713E-01 rms(broyden)= 0.11701E-01
rms(prec ) = 0.20787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.9611 2.5197 1.1485 1.1485 0.8997 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77812.39809742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65005051
PAW double counting = 82495.34638283 -82098.82306455
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.44757979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20430927 eV
energy without entropy = -847.21590511 energy(sigma->0) = -847.20817455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3411511E-02 (-0.4343313E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6787225 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13426E-01
rms(prec ) = 0.17558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
3.1319 2.5404 1.1526 1.1526 1.1461 1.1461 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77824.95194502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72082375
PAW double counting = 82400.83904131 -82004.26786909
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.01577089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20772078 eV
energy without entropy = -847.21931663 energy(sigma->0) = -847.21158606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4005613E-02 (-0.2813236E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6779807 magnetization
Broyden mixing:
rms(total) = 0.93567E-02 rms(broyden)= 0.93484E-02
rms(prec ) = 0.12234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
3.5177 2.4339 2.2535 1.1391 1.1391 0.8929 1.0309 1.0227 1.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77832.17543654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74669231
PAW double counting = 82450.25521022 -82053.68401029
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.82218123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21172639 eV
energy without entropy = -847.22332224 energy(sigma->0) = -847.21559168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4926831E-02 (-0.1250066E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6759419 magnetization
Broyden mixing:
rms(total) = 0.36635E-02 rms(broyden)= 0.36573E-02
rms(prec ) = 0.54010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
4.8383 2.7788 2.4841 1.0797 1.0797 1.0869 1.0869 0.9239 0.9239 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77840.83860506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78079540
PAW double counting = 82549.94972204 -82153.38646008
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.19010467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21665323 eV
energy without entropy = -847.22824907 energy(sigma->0) = -847.22051851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2165174E-02 (-0.3993603E-04)
number of electron 559.9999949 magnetization
augmentation part 41.6746801 magnetization
Broyden mixing:
rms(total) = 0.36615E-02 rms(broyden)= 0.36602E-02
rms(prec ) = 0.43252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
5.3412 2.8264 2.4701 1.0176 1.0176 1.0254 1.0254 1.1648 1.1418 0.9575
0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77844.81394966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78487270
PAW double counting = 82563.76168416 -82167.20237077
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.21705397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21881840 eV
energy without entropy = -847.23041425 energy(sigma->0) = -847.22268368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1042470E-02 (-0.1921860E-04)
number of electron 559.9999949 magnetization
augmentation part 41.6748808 magnetization
Broyden mixing:
rms(total) = 0.24788E-02 rms(broyden)= 0.24772E-02
rms(prec ) = 0.29514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
5.6595 2.8285 2.4568 1.3480 1.3480 1.2701 1.0556 1.0556 0.8762 0.8762
0.9896 0.9896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77845.89046574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78001559
PAW double counting = 82548.56467200 -82152.00587307
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.13620879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21986087 eV
energy without entropy = -847.23145672 energy(sigma->0) = -847.22372615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7333241E-03 (-0.2697943E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6751143 magnetization
Broyden mixing:
rms(total) = 0.13445E-02 rms(broyden)= 0.13442E-02
rms(prec ) = 0.17145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
6.9020 3.2424 2.5390 2.4728 0.9656 0.9656 1.1792 1.1792 1.0440 1.0440
0.8651 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77846.56911315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77683855
PAW double counting = 82538.00171662 -82141.44371968
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.45431568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22059419 eV
energy without entropy = -847.23219004 energy(sigma->0) = -847.22445948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5550227E-03 (-0.4032019E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6754550 magnetization
Broyden mixing:
rms(total) = 0.73169E-03 rms(broyden)= 0.73099E-03
rms(prec ) = 0.87674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.1032 3.4125 2.6129 2.4797 1.2540 1.2540 0.9867 0.9867 1.0311 1.0311
0.8703 0.8703 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77847.27981539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77419708
PAW double counting = 82530.98285482 -82134.42562908
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.74075579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22114922 eV
energy without entropy = -847.23274506 energy(sigma->0) = -847.22501450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9531055E-04 (-0.3311399E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6751764 magnetization
Broyden mixing:
rms(total) = 0.69316E-03 rms(broyden)= 0.69198E-03
rms(prec ) = 0.76823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.3543 3.5395 2.8032 2.4771 1.2600 1.2600 0.9825 0.9825 1.1235 1.1235
0.9086 0.9086 0.9531 0.8092 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77847.41540388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77710971
PAW double counting = 82532.52378160 -82135.96636838
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.60836272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22124453 eV
energy without entropy = -847.23284037 energy(sigma->0) = -847.22510981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3252886E-04 (-0.3421783E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6753293 magnetization
Broyden mixing:
rms(total) = 0.59701E-03 rms(broyden)= 0.59697E-03
rms(prec ) = 0.64546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
7.4024 3.7400 2.8183 2.4507 1.5745 1.2811 1.2811 1.0544 1.0544 0.8586
0.9014 0.9014 0.9746 0.9746 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77847.46306016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77675396
PAW double counting = 82531.81058565 -82135.25212982
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.56142584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22127706 eV
energy without entropy = -847.23287290 energy(sigma->0) = -847.22514234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1967536E-04 (-0.2060800E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6753585 magnetization
Broyden mixing:
rms(total) = 0.27934E-03 rms(broyden)= 0.27922E-03
rms(prec ) = 0.31469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.8341 4.6790 2.9321 2.4927 2.2180 1.2534 1.2534 0.9884 0.9884 1.0099
1.0099 1.0225 1.0225 0.8662 0.8662 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77847.50350300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77736101
PAW double counting = 82533.97394767 -82137.41497263
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.52212892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22129673 eV
energy without entropy = -847.23289258 energy(sigma->0) = -847.22516201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8704985E-05 (-0.1626503E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6753585 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45921.73923231
-Hartree energ DENC = -77847.56716819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77797844
PAW double counting = 82534.56120845 -82138.00194804
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.45937525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22130544 eV
energy without entropy = -847.23290128 energy(sigma->0) = -847.22517072
--------------------------------------------------------------------------------------------------------
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 -90.2996 3 -90.2429 4 -89.9482 5 -90.0604
6 -90.2175 7 -90.4232 8 -90.1729 9 -90.2382 10 -90.2128
11 -89.9189 12 -90.4413 13 -90.2042 14 -90.3746 15 -90.4607
16 -90.2809 17 -91.1931 18 -89.9648 19 -90.4040 20 -90.1891
21 -90.4785 22 -90.2431 23 -90.1688 24 -90.6553 25 -89.9420
26 -90.5914 27 -90.1823 28 -91.2024 29 -90.7859 30 -90.7035
31 -90.5030 32 -75.4331 33 -76.3247 34 -76.1495 35 -75.9986
36 -76.4486 37 -76.1223 38 -76.1402 39 -75.9519 40 -76.0575
41 -76.2413 42 -76.0650 43 -75.6974 44 -76.1966 45 -76.3133
46 -76.1976 47 -76.7546 48 -75.4628 49 -75.9638 50 -76.0990
51 -76.2115 52 -76.4127 53 -76.1959 54 -76.1574 55 -76.2162
56 -76.0441 57 -76.3553 58 -76.0439 59 -76.3561 60 -76.1146
61 -76.0664 62 -76.5074 63 -75.4654 64 -76.5215 65 -76.1318
66 -76.9465 67 -76.5045 68 -76.4349 69 -76.1139 70 -76.6043
71 -76.0675 72 -76.3755 73 -76.0527 74 -76.5569 75 -76.2752
76 -76.7856 77 -76.2919 78 -76.3983 79 -75.4927 80 -76.1133
81 -76.0848 82 -76.5195 83 -76.4852 84 -76.2479 85 -76.1578
86 -76.9589 87 -76.0421 88 -76.5380 89 -76.0343 90 -76.4965
91 -76.1777 92 -76.2995 93 -76.1878 94 -76.2856 95 -76.6232
96 -76.6059 97 -76.2946 98 -76.4037 99 -76.0617 100 -76.4773
101 -74.6903 102 -38.9209 103 -40.6576 104 -38.9563 105 -40.6053
106 -38.9388 107 -40.7103 108 -38.9679 109 -40.6875 110 -40.5000
111 -40.3214 112 -40.5636 113 -40.2942 114 -40.1791 115 -40.7050
116 -38.5375 117 -38.8242
E-fermi : -1.2054 XC(G=0): -6.1501 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4543 2.00000
2 -21.8795 2.00000
3 -21.8699 2.00000
4 -21.7371 2.00000
5 -21.6412 2.00000
6 -21.6177 2.00000
7 -21.5629 2.00000
8 -21.4802 2.00000
9 -21.4569 2.00000
10 -21.4093 2.00000
11 -21.3856 2.00000
12 -21.3611 2.00000
13 -21.3017 2.00000
14 -21.2392 2.00000
15 -21.1325 2.00000
16 -21.1075 2.00000
17 -21.1009 2.00000
18 -21.0806 2.00000
19 -21.0493 2.00000
20 -21.0183 2.00000
21 -20.9565 2.00000
22 -20.8826 2.00000
23 -20.8752 2.00000
24 -20.7844 2.00000
25 -20.7741 2.00000
26 -20.7422 2.00000
27 -20.6445 2.00000
28 -20.5746 2.00000
29 -20.5484 2.00000
30 -20.5079 2.00000
31 -20.4749 2.00000
32 -20.4172 2.00000
33 -20.3948 2.00000
34 -20.3597 2.00000
35 -20.3351 2.00000
36 -20.3283 2.00000
37 -20.3064 2.00000
38 -20.2607 2.00000
39 -20.1893 2.00000
40 -20.1623 2.00000
41 -20.1478 2.00000
42 -20.1334 2.00000
43 -20.1292 2.00000
44 -20.0768 2.00000
45 -20.0677 2.00000
46 -20.0403 2.00000
47 -20.0034 2.00000
48 -19.9792 2.00000
49 -19.9594 2.00000
50 -19.9438 2.00000
51 -19.9196 2.00000
52 -19.9014 2.00000
53 -19.8838 2.00000
54 -19.8583 2.00000
55 -19.8518 2.00000
56 -19.8119 2.00000
57 -19.8052 2.00000
58 -19.7782 2.00000
59 -19.7617 2.00000
60 -19.7352 2.00000
61 -19.7276 2.00000
62 -19.6922 2.00000
63 -19.6873 2.00000
64 -19.6782 2.00000
65 -19.6556 2.00000
66 -19.6490 2.00000
67 -19.5733 2.00000
68 -19.5415 2.00000
69 -19.4936 2.00000
70 -19.3888 2.00000
71 -11.7205 2.00000
72 -11.2911 2.00000
73 -11.1710 2.00000
74 -10.9748 2.00000
75 -10.9399 2.00000
76 -10.9092 2.00000
77 -10.8823 2.00000
78 -10.7786 2.00000
79 -10.7686 2.00000
80 -10.7373 2.00000
81 -10.4997 2.00000
82 -10.1061 2.00000
83 -10.0041 2.00000
84 -9.9834 2.00000
85 -9.9689 2.00000
86 -9.9487 2.00000
87 -9.9367 2.00000
88 -9.8756 2.00000
89 -9.8621 2.00000
90 -9.7224 2.00000
91 -9.6527 2.00000
92 -9.5401 2.00000
93 -9.1529 2.00000
94 -9.0782 2.00000
95 -8.9734 2.00000
96 -8.9363 2.00000
97 -8.8636 2.00000
98 -8.8369 2.00000
99 -8.8182 2.00000
100 -8.7509 2.00000
101 -8.7275 2.00000
102 -8.6468 2.00000
103 -8.5956 2.00000
104 -8.5169 2.00000
105 -8.4726 2.00000
106 -8.3930 2.00000
107 -8.3055 2.00000
108 -8.2398 2.00000
109 -8.1590 2.00000
110 -8.1297 2.00000
111 -8.1155 2.00000
112 -8.0375 2.00000
113 -8.0200 2.00000
114 -7.9919 2.00000
115 -7.9787 2.00000
116 -7.9629 2.00000
117 -7.9412 2.00000
118 -7.9187 2.00000
119 -7.8876 2.00000
120 -7.8818 2.00000
121 -7.8712 2.00000
122 -7.8390 2.00000
123 -7.8140 2.00000
124 -7.7770 2.00000
125 -7.7265 2.00000
126 -7.6951 2.00000
127 -7.6766 2.00000
128 -7.6349 2.00000
129 -7.6014 2.00000
130 -7.5457 2.00000
131 -7.5311 2.00000
132 -7.4817 2.00000
133 -7.4707 2.00000
134 -7.4218 2.00000
135 -7.4044 2.00000
136 -7.3624 2.00000
137 -7.2755 2.00000
138 -7.2386 2.00000
139 -7.1626 2.00000
140 -7.1492 2.00000
141 -6.9509 2.00000
142 -6.6806 2.00000
143 -6.2414 2.00000
144 -6.0235 2.00000
145 -5.9643 2.00000
146 -5.8132 2.00000
147 -5.7491 2.00000
148 -5.7487 2.00000
149 -5.6866 2.00000
150 -5.6659 2.00000
151 -5.6266 2.00000
152 -5.6171 2.00000
153 -5.5634 2.00000
154 -5.5239 2.00000
155 -5.5019 2.00000
156 -5.4707 2.00000
157 -5.4517 2.00000
158 -5.4409 2.00000
159 -5.3956 2.00000
160 -5.3894 2.00000
161 -5.3804 2.00000
162 -5.3605 2.00000
163 -5.3514 2.00000
164 -5.3120 2.00000
165 -5.2430 2.00000
166 -5.2391 2.00000
167 -5.2081 2.00000
168 -5.1742 2.00000
169 -5.1012 2.00000
170 -5.0646 2.00000
171 -5.0482 2.00000
172 -5.0350 2.00000
173 -5.0162 2.00000
174 -4.9942 2.00000
175 -4.9793 2.00000
176 -4.9430 2.00000
177 -4.9181 2.00000
178 -4.9005 2.00000
179 -4.8665 2.00000
180 -4.8531 2.00000
181 -4.8361 2.00000
182 -4.8274 2.00000
183 -4.8089 2.00000
184 -4.7967 2.00000
185 -4.7378 2.00000
186 -4.7197 2.00000
187 -4.7038 2.00000
188 -4.6958 2.00000
189 -4.6846 2.00000
190 -4.6752 2.00000
191 -4.6357 2.00000
192 -4.6058 2.00000
193 -4.5808 2.00000
194 -4.5759 2.00000
195 -4.5335 2.00000
196 -4.5089 2.00000
197 -4.4962 2.00000
198 -4.4608 2.00000
199 -4.4419 2.00000
200 -4.4300 2.00000
201 -4.3944 2.00000
202 -4.3874 2.00000
203 -4.3540 2.00000
204 -4.3332 2.00000
205 -4.3180 2.00000
206 -4.2932 2.00000
207 -4.2805 2.00000
208 -4.2551 2.00000
209 -4.2433 2.00000
210 -4.2122 2.00000
211 -4.1870 2.00000
212 -4.1623 2.00000
213 -4.1354 2.00000
214 -4.1062 2.00000
215 -4.0777 2.00000
216 -4.0523 2.00000
217 -4.0198 2.00000
218 -3.9750 2.00000
219 -3.9669 2.00000
220 -3.9419 2.00000
221 -3.9136 2.00000
222 -3.9016 2.00000
223 -3.8622 2.00000
224 -3.8576 2.00000
225 -3.8463 2.00000
226 -3.8204 2.00000
227 -3.8014 2.00000
228 -3.7798 2.00000
229 -3.7430 2.00000
230 -3.7316 2.00000
231 -3.7100 2.00000
232 -3.6944 2.00000
233 -3.6695 2.00000
234 -3.6526 2.00000
235 -3.6088 2.00000
236 -3.6012 2.00000
237 -3.5702 2.00000
238 -3.5593 2.00000
239 -3.5397 2.00000
240 -3.4968 2.00000
241 -3.4749 2.00000
242 -3.4598 2.00000
243 -3.4324 2.00000
244 -3.4193 2.00000
245 -3.3915 2.00000
246 -3.3821 2.00000
247 -3.3436 2.00000
248 -3.3309 2.00000
249 -3.3112 2.00000
250 -3.2889 2.00000
251 -3.2648 2.00000
252 -3.2488 2.00000
253 -3.2395 2.00000
254 -3.2152 2.00000
255 -3.1978 2.00000
256 -3.1700 2.00000
257 -3.1482 2.00000
258 -3.1312 2.00000
259 -3.0996 2.00000
260 -3.0798 2.00000
261 -3.0764 2.00000
262 -3.0533 2.00000
263 -3.0291 2.00000
264 -3.0055 2.00000
265 -2.9945 2.00000
266 -2.9831 2.00000
267 -2.9664 2.00000
268 -2.9468 2.00000
269 -2.8695 2.00000
270 -2.8411 2.00000
271 -2.8054 2.00000
272 -2.7471 2.00000
273 -2.7179 2.00000
274 -2.6898 2.00000
275 -2.6538 2.00000
276 -2.5566 2.00000
277 -2.4980 2.00000
278 -2.4509 2.00000
279 -2.4203 2.00000
280 -1.3737 1.99992
281 2.5509 -0.00000
282 3.1384 -0.00000
283 3.6253 -0.00000
284 4.0209 -0.00000
285 4.3747 0.00000
286 4.4671 0.00000
287 4.4974 0.00000
288 4.5697 0.00000
289 4.6130 0.00000
290 4.8116 0.00000
291 4.8402 0.00000
292 5.1070 0.00000
293 5.1606 0.00000
294 5.1926 0.00000
295 5.2391 0.00000
296 5.2899 0.00000
297 5.3655 0.00000
298 5.3791 0.00000
299 5.4537 0.00000
300 5.4861 0.00000
301 5.5912 0.00000
302 5.6404 0.00000
303 5.7127 0.00000
304 5.7161 0.00000
305 5.8508 0.00000
306 5.9079 0.00000
307 5.9931 0.00000
308 6.0327 0.00000
309 6.0882 0.00000
310 6.1196 0.00000
311 6.1905 0.00000
312 6.2221 0.00000
313 6.2522 0.00000
314 6.2668 0.00000
315 6.3371 0.00000
316 6.3481 0.00000
317 6.3645 0.00000
318 6.4101 0.00000
319 6.4521 0.00000
320 6.5131 0.00000
321 6.5482 0.00000
322 6.5581 0.00000
323 6.5811 0.00000
324 6.5932 0.00000
325 6.6325 0.00000
326 6.6542 0.00000
327 6.6641 0.00000
328 6.7441 0.00000
329 6.7648 0.00000
330 6.8014 0.00000
331 6.8271 0.00000
332 6.8436 0.00000
333 6.8549 0.00000
334 6.8780 0.00000
335 6.8799 0.00000
336 6.9247 0.00000
337 6.9927 0.00000
338 6.9967 0.00000
339 7.0382 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4373 2.00000
2 -21.9537 2.00000
3 -21.8046 2.00000
4 -21.7004 2.00000
5 -21.6923 2.00000
6 -21.5955 2.00000
7 -21.5507 2.00000
8 -21.5096 2.00000
9 -21.4293 2.00000
10 -21.3825 2.00000
11 -21.3536 2.00000
12 -21.3145 2.00000
13 -21.2960 2.00000
14 -21.2877 2.00000
15 -21.2581 2.00000
16 -21.2342 2.00000
17 -21.2028 2.00000
18 -21.1732 2.00000
19 -20.9881 2.00000
20 -20.9634 2.00000
21 -20.8555 2.00000
22 -20.8251 2.00000
23 -20.8173 2.00000
24 -20.7803 2.00000
25 -20.7057 2.00000
26 -20.6788 2.00000
27 -20.6472 2.00000
28 -20.6027 2.00000
29 -20.5853 2.00000
30 -20.5407 2.00000
31 -20.4688 2.00000
32 -20.4320 2.00000
33 -20.4136 2.00000
34 -20.3553 2.00000
35 -20.3165 2.00000
36 -20.2889 2.00000
37 -20.2392 2.00000
38 -20.2316 2.00000
39 -20.2079 2.00000
40 -20.1984 2.00000
41 -20.1596 2.00000
42 -20.1253 2.00000
43 -20.1048 2.00000
44 -20.0728 2.00000
45 -20.0340 2.00000
46 -20.0191 2.00000
47 -20.0080 2.00000
48 -19.9887 2.00000
49 -19.9728 2.00000
50 -19.9666 2.00000
51 -19.9232 2.00000
52 -19.9169 2.00000
53 -19.8841 2.00000
54 -19.8728 2.00000
55 -19.8516 2.00000
56 -19.8205 2.00000
57 -19.8120 2.00000
58 -19.7710 2.00000
59 -19.7574 2.00000
60 -19.7461 2.00000
61 -19.7334 2.00000
62 -19.7263 2.00000
63 -19.7221 2.00000
64 -19.6878 2.00000
65 -19.6657 2.00000
66 -19.6443 2.00000
67 -19.5643 2.00000
68 -19.5401 2.00000
69 -19.4934 2.00000
70 -19.3889 2.00000
71 -11.5088 2.00000
72 -11.3840 2.00000
73 -11.2110 2.00000
74 -11.0723 2.00000
75 -10.9893 2.00000
76 -10.9042 2.00000
77 -10.7023 2.00000
78 -10.6523 2.00000
79 -10.6001 2.00000
80 -10.5798 2.00000
81 -10.5691 2.00000
82 -10.5123 2.00000
83 -10.4274 2.00000
84 -10.3501 2.00000
85 -10.0229 2.00000
86 -9.9572 2.00000
87 -9.8740 2.00000
88 -9.7753 2.00000
89 -9.6495 2.00000
90 -9.3370 2.00000
91 -9.2682 2.00000
92 -9.2188 2.00000
93 -9.1860 2.00000
94 -9.1629 2.00000
95 -9.1476 2.00000
96 -9.1144 2.00000
97 -9.0759 2.00000
98 -8.9475 2.00000
99 -8.8317 2.00000
100 -8.7797 2.00000
101 -8.7354 2.00000
102 -8.6716 2.00000
103 -8.6013 2.00000
104 -8.5414 2.00000
105 -8.4732 2.00000
106 -8.3559 2.00000
107 -8.2492 2.00000
108 -8.2407 2.00000
109 -8.1497 2.00000
110 -8.1045 2.00000
111 -8.0812 2.00000
112 -8.0307 2.00000
113 -8.0282 2.00000
114 -8.0154 2.00000
115 -7.9886 2.00000
116 -7.9558 2.00000
117 -7.9178 2.00000
118 -7.9087 2.00000
119 -7.8732 2.00000
120 -7.8610 2.00000
121 -7.8284 2.00000
122 -7.8030 2.00000
123 -7.7781 2.00000
124 -7.7436 2.00000
125 -7.7275 2.00000
126 -7.7168 2.00000
127 -7.6966 2.00000
128 -7.6600 2.00000
129 -7.6388 2.00000
130 -7.5682 2.00000
131 -7.5614 2.00000
132 -7.5039 2.00000
133 -7.4572 2.00000
134 -7.4303 2.00000
135 -7.4107 2.00000
136 -7.4038 2.00000
137 -7.3312 2.00000
138 -7.2009 2.00000
139 -7.1583 2.00000
140 -7.1314 2.00000
141 -6.9375 2.00000
142 -6.7193 2.00000
143 -6.1687 2.00000
144 -6.0422 2.00000
145 -5.9442 2.00000
146 -5.8367 2.00000
147 -5.7711 2.00000
148 -5.7239 2.00000
149 -5.6985 2.00000
150 -5.6792 2.00000
151 -5.6542 2.00000
152 -5.6178 2.00000
153 -5.5585 2.00000
154 -5.5393 2.00000
155 -5.5091 2.00000
156 -5.4691 2.00000
157 -5.4361 2.00000
158 -5.3824 2.00000
159 -5.3556 2.00000
160 -5.3482 2.00000
161 -5.3286 2.00000
162 -5.3210 2.00000
163 -5.2905 2.00000
164 -5.2479 2.00000
165 -5.2442 2.00000
166 -5.2085 2.00000
167 -5.1883 2.00000
168 -5.1735 2.00000
169 -5.1345 2.00000
170 -5.1213 2.00000
171 -5.1159 2.00000
172 -5.0685 2.00000
173 -5.0596 2.00000
174 -5.0374 2.00000
175 -5.0084 2.00000
176 -4.9899 2.00000
177 -4.9786 2.00000
178 -4.9515 2.00000
179 -4.9197 2.00000
180 -4.8742 2.00000
181 -4.8439 2.00000
182 -4.8389 2.00000
183 -4.8131 2.00000
184 -4.7650 2.00000
185 -4.7539 2.00000
186 -4.7366 2.00000
187 -4.6852 2.00000
188 -4.6773 2.00000
189 -4.6474 2.00000
190 -4.6238 2.00000
191 -4.5996 2.00000
192 -4.5791 2.00000
193 -4.5351 2.00000
194 -4.5200 2.00000
195 -4.5081 2.00000
196 -4.4923 2.00000
197 -4.4729 2.00000
198 -4.4649 2.00000
199 -4.4416 2.00000
200 -4.4281 2.00000
201 -4.3891 2.00000
202 -4.3626 2.00000
203 -4.3568 2.00000
204 -4.3374 2.00000
205 -4.3014 2.00000
206 -4.2888 2.00000
207 -4.2621 2.00000
208 -4.2321 2.00000
209 -4.2262 2.00000
210 -4.2131 2.00000
211 -4.1629 2.00000
212 -4.1494 2.00000
213 -4.1272 2.00000
214 -4.1116 2.00000
215 -4.0837 2.00000
216 -4.0713 2.00000
217 -4.0628 2.00000
218 -4.0548 2.00000
219 -3.9709 2.00000
220 -3.9489 2.00000
221 -3.9113 2.00000
222 -3.8739 2.00000
223 -3.8624 2.00000
224 -3.8554 2.00000
225 -3.8392 2.00000
226 -3.8242 2.00000
227 -3.8163 2.00000
228 -3.8110 2.00000
229 -3.7821 2.00000
230 -3.7359 2.00000
231 -3.7313 2.00000
232 -3.7136 2.00000
233 -3.6744 2.00000
234 -3.6669 2.00000
235 -3.6525 2.00000
236 -3.6216 2.00000
237 -3.6004 2.00000
238 -3.5669 2.00000
239 -3.5400 2.00000
240 -3.5256 2.00000
241 -3.4913 2.00000
242 -3.4503 2.00000
243 -3.4304 2.00000
244 -3.3867 2.00000
245 -3.3673 2.00000
246 -3.3447 2.00000
247 -3.3348 2.00000
248 -3.3278 2.00000
249 -3.2952 2.00000
250 -3.2852 2.00000
251 -3.2716 2.00000
252 -3.2571 2.00000
253 -3.2306 2.00000
254 -3.2080 2.00000
255 -3.1697 2.00000
256 -3.1672 2.00000
257 -3.1340 2.00000
258 -3.1109 2.00000
259 -3.0884 2.00000
260 -3.0788 2.00000
261 -3.0680 2.00000
262 -3.0567 2.00000
263 -3.0378 2.00000
264 -3.0112 2.00000
265 -2.9901 2.00000
266 -2.9799 2.00000
267 -2.9497 2.00000
268 -2.9252 2.00000
269 -2.8792 2.00000
270 -2.8757 2.00000
271 -2.8037 2.00000
272 -2.7877 2.00000
273 -2.7311 2.00000
274 -2.6533 2.00000
275 -2.6283 2.00000
276 -2.5801 2.00000
277 -2.5108 2.00000
278 -2.4614 2.00000
279 -2.4566 2.00000
280 -1.3735 1.99953
281 2.8395 -0.00000
282 3.5666 -0.00000
283 3.6637 -0.00000
284 3.7305 -0.00000
285 3.9732 -0.00000
286 4.1822 0.00000
287 4.3345 0.00000
288 4.7473 0.00000
289 4.7605 0.00000
290 4.7750 0.00000
291 4.8315 0.00000
292 4.8667 0.00000
293 4.9180 0.00000
294 5.0950 0.00000
295 5.1659 0.00000
296 5.3186 0.00000
297 5.3768 0.00000
298 5.4536 0.00000
299 5.5510 0.00000
300 5.6288 0.00000
301 5.6716 0.00000
302 5.7331 0.00000
303 5.7702 0.00000
304 5.7897 0.00000
305 5.8138 0.00000
306 5.8903 0.00000
307 5.9844 0.00000
308 6.0644 0.00000
309 6.1008 0.00000
310 6.1333 0.00000
311 6.1578 0.00000
312 6.1843 0.00000
313 6.2544 0.00000
314 6.2948 0.00000
315 6.3049 0.00000
316 6.3730 0.00000
317 6.4096 0.00000
318 6.4395 0.00000
319 6.5089 0.00000
320 6.5349 0.00000
321 6.5542 0.00000
322 6.5905 0.00000
323 6.6205 0.00000
324 6.6554 0.00000
325 6.6680 0.00000
326 6.7128 0.00000
327 6.7414 0.00000
328 6.7611 0.00000
329 6.7888 0.00000
330 6.8153 0.00000
331 6.8279 0.00000
332 6.8568 0.00000
333 6.8672 0.00000
334 6.9056 0.00000
335 6.9322 0.00000
336 6.9506 0.00000
337 6.9687 0.00000
338 7.0026 0.00000
339 7.0561 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4428 2.00000
2 -21.8837 2.00000
3 -21.8362 2.00000
4 -21.7517 2.00000
5 -21.7110 2.00000
6 -21.5688 2.00000
7 -21.5472 2.00000
8 -21.4913 2.00000
9 -21.4543 2.00000
10 -21.3618 2.00000
11 -21.3614 2.00000
12 -21.3370 2.00000
13 -21.2971 2.00000
14 -21.2870 2.00000
15 -21.2541 2.00000
16 -21.2271 2.00000
17 -21.2011 2.00000
18 -21.1104 2.00000
19 -21.0013 2.00000
20 -20.9729 2.00000
21 -20.8915 2.00000
22 -20.8676 2.00000
23 -20.7949 2.00000
24 -20.7652 2.00000
25 -20.7306 2.00000
26 -20.6876 2.00000
27 -20.6368 2.00000
28 -20.5906 2.00000
29 -20.5714 2.00000
30 -20.5356 2.00000
31 -20.4845 2.00000
32 -20.4634 2.00000
33 -20.4013 2.00000
34 -20.3610 2.00000
35 -20.3169 2.00000
36 -20.2631 2.00000
37 -20.2412 2.00000
38 -20.2322 2.00000
39 -20.2164 2.00000
40 -20.2084 2.00000
41 -20.1705 2.00000
42 -20.1257 2.00000
43 -20.0927 2.00000
44 -20.0459 2.00000
45 -20.0352 2.00000
46 -20.0277 2.00000
47 -20.0002 2.00000
48 -19.9740 2.00000
49 -19.9430 2.00000
50 -19.9368 2.00000
51 -19.9053 2.00000
52 -19.8978 2.00000
53 -19.8859 2.00000
54 -19.8681 2.00000
55 -19.8475 2.00000
56 -19.8431 2.00000
57 -19.8255 2.00000
58 -19.7869 2.00000
59 -19.7722 2.00000
60 -19.7673 2.00000
61 -19.7535 2.00000
62 -19.7411 2.00000
63 -19.6845 2.00000
64 -19.6610 2.00000
65 -19.6468 2.00000
66 -19.6242 2.00000
67 -19.6148 2.00000
68 -19.5856 2.00000
69 -19.4826 2.00000
70 -19.3890 2.00000
71 -11.5403 2.00000
72 -11.4375 2.00000
73 -11.2144 2.00000
74 -11.0504 2.00000
75 -10.8837 2.00000
76 -10.8647 2.00000
77 -10.7482 2.00000
78 -10.6640 2.00000
79 -10.5977 2.00000
80 -10.5229 2.00000
81 -10.5164 2.00000
82 -10.5019 2.00000
83 -10.4702 2.00000
84 -10.4513 2.00000
85 -9.9927 2.00000
86 -9.9435 2.00000
87 -9.9137 2.00000
88 -9.8604 2.00000
89 -9.4205 2.00000
90 -9.3475 2.00000
91 -9.3283 2.00000
92 -9.2649 2.00000
93 -9.2126 2.00000
94 -9.1847 2.00000
95 -9.1264 2.00000
96 -9.1070 2.00000
97 -9.0896 2.00000
98 -8.9218 2.00000
99 -8.8639 2.00000
100 -8.7259 2.00000
101 -8.6204 2.00000
102 -8.5608 2.00000
103 -8.4769 2.00000
104 -8.4614 2.00000
105 -8.4246 2.00000
106 -8.3944 2.00000
107 -8.3699 2.00000
108 -8.3599 2.00000
109 -8.3077 2.00000
110 -8.2101 2.00000
111 -8.1739 2.00000
112 -8.1276 2.00000
113 -8.0715 2.00000
114 -8.0202 2.00000
115 -7.9705 2.00000
116 -7.9421 2.00000
117 -7.9201 2.00000
118 -7.8747 2.00000
119 -7.8516 2.00000
120 -7.8378 2.00000
121 -7.8213 2.00000
122 -7.7945 2.00000
123 -7.7675 2.00000
124 -7.7463 2.00000
125 -7.7244 2.00000
126 -7.7168 2.00000
127 -7.6768 2.00000
128 -7.6432 2.00000
129 -7.6088 2.00000
130 -7.6016 2.00000
131 -7.5847 2.00000
132 -7.5161 2.00000
133 -7.4938 2.00000
134 -7.4058 2.00000
135 -7.3815 2.00000
136 -7.3585 2.00000
137 -7.3478 2.00000
138 -7.2383 2.00000
139 -7.1575 2.00000
140 -7.1526 2.00000
141 -6.9628 2.00000
142 -6.6739 2.00000
143 -6.1953 2.00000
144 -6.0369 2.00000
145 -5.9644 2.00000
146 -5.8801 2.00000
147 -5.7637 2.00000
148 -5.6768 2.00000
149 -5.6439 2.00000
150 -5.6006 2.00000
151 -5.5917 2.00000
152 -5.5695 2.00000
153 -5.5494 2.00000
154 -5.5352 2.00000
155 -5.5015 2.00000
156 -5.4741 2.00000
157 -5.4532 2.00000
158 -5.4150 2.00000
159 -5.4017 2.00000
160 -5.3842 2.00000
161 -5.3492 2.00000
162 -5.3220 2.00000
163 -5.3002 2.00000
164 -5.2464 2.00000
165 -5.2081 2.00000
166 -5.1796 2.00000
167 -5.1716 2.00000
168 -5.1499 2.00000
169 -5.1342 2.00000
170 -5.1041 2.00000
171 -5.0779 2.00000
172 -5.0628 2.00000
173 -5.0381 2.00000
174 -5.0169 2.00000
175 -4.9952 2.00000
176 -4.9606 2.00000
177 -4.9374 2.00000
178 -4.9248 2.00000
179 -4.9023 2.00000
180 -4.8572 2.00000
181 -4.8389 2.00000
182 -4.8108 2.00000
183 -4.8004 2.00000
184 -4.7791 2.00000
185 -4.7611 2.00000
186 -4.7433 2.00000
187 -4.7244 2.00000
188 -4.7062 2.00000
189 -4.6856 2.00000
190 -4.6751 2.00000
191 -4.6367 2.00000
192 -4.6354 2.00000
193 -4.5915 2.00000
194 -4.5729 2.00000
195 -4.5479 2.00000
196 -4.5160 2.00000
197 -4.4906 2.00000
198 -4.4705 2.00000
199 -4.4479 2.00000
200 -4.4115 2.00000
201 -4.3753 2.00000
202 -4.3526 2.00000
203 -4.3376 2.00000
204 -4.3224 2.00000
205 -4.2883 2.00000
206 -4.2619 2.00000
207 -4.2371 2.00000
208 -4.2098 2.00000
209 -4.1970 2.00000
210 -4.1579 2.00000
211 -4.1503 2.00000
212 -4.1296 2.00000
213 -4.1232 2.00000
214 -4.0949 2.00000
215 -4.0672 2.00000
216 -4.0568 2.00000
217 -4.0364 2.00000
218 -4.0096 2.00000
219 -3.9972 2.00000
220 -3.9861 2.00000
221 -3.9776 2.00000
222 -3.9316 2.00000
223 -3.9284 2.00000
224 -3.9207 2.00000
225 -3.8842 2.00000
226 -3.8508 2.00000
227 -3.8291 2.00000
228 -3.7934 2.00000
229 -3.7445 2.00000
230 -3.7248 2.00000
231 -3.6966 2.00000
232 -3.6907 2.00000
233 -3.6866 2.00000
234 -3.6613 2.00000
235 -3.6226 2.00000
236 -3.5974 2.00000
237 -3.5928 2.00000
238 -3.5760 2.00000
239 -3.5091 2.00000
240 -3.4744 2.00000
241 -3.4595 2.00000
242 -3.4417 2.00000
243 -3.4215 2.00000
244 -3.4088 2.00000
245 -3.4045 2.00000
246 -3.3371 2.00000
247 -3.3272 2.00000
248 -3.3200 2.00000
249 -3.3001 2.00000
250 -3.2667 2.00000
251 -3.2607 2.00000
252 -3.2515 2.00000
253 -3.2377 2.00000
254 -3.2095 2.00000
255 -3.1929 2.00000
256 -3.1725 2.00000
257 -3.1677 2.00000
258 -3.1340 2.00000
259 -3.1269 2.00000
260 -3.1012 2.00000
261 -3.0964 2.00000
262 -3.0697 2.00000
263 -3.0386 2.00000
264 -2.9928 2.00000
265 -2.9767 2.00000
266 -2.9490 2.00000
267 -2.9488 2.00000
268 -2.9171 2.00000
269 -2.8969 2.00000
270 -2.8755 2.00000
271 -2.8607 2.00000
272 -2.7715 2.00000
273 -2.7111 2.00000
274 -2.6723 2.00000
275 -2.6189 2.00000
276 -2.6083 2.00000
277 -2.4813 2.00000
278 -2.4762 2.00000
279 -2.4417 2.00000
280 -1.3740 2.00061
281 3.0289 -0.00000
282 3.2969 -0.00000
283 3.6267 -0.00000
284 3.6753 -0.00000
285 4.0775 -0.00000
286 4.1045 -0.00000
287 4.4301 0.00000
288 4.6476 0.00000
289 4.7647 0.00000
290 4.7801 0.00000
291 4.8100 0.00000
292 4.8320 0.00000
293 5.0627 0.00000
294 5.1434 0.00000
295 5.2536 0.00000
296 5.3062 0.00000
297 5.3823 0.00000
298 5.4880 0.00000
299 5.5303 0.00000
300 5.5885 0.00000
301 5.6527 0.00000
302 5.6645 0.00000
303 5.7451 0.00000
304 5.8002 0.00000
305 5.8816 0.00000
306 5.8997 0.00000
307 5.9323 0.00000
308 6.0004 0.00000
309 6.0280 0.00000
310 6.1055 0.00000
311 6.1910 0.00000
312 6.2568 0.00000
313 6.2871 0.00000
314 6.3136 0.00000
315 6.3884 0.00000
316 6.3967 0.00000
317 6.4208 0.00000
318 6.4588 0.00000
319 6.4657 0.00000
320 6.4887 0.00000
321 6.5271 0.00000
322 6.5329 0.00000
323 6.6119 0.00000
324 6.6351 0.00000
325 6.6547 0.00000
326 6.6707 0.00000
327 6.7295 0.00000
328 6.7582 0.00000
329 6.7791 0.00000
330 6.7937 0.00000
331 6.8048 0.00000
332 6.8353 0.00000
333 6.8479 0.00000
334 6.9347 0.00000
335 6.9394 0.00000
336 6.9812 0.00000
337 6.9936 0.00000
338 7.0267 0.00000
339 7.0535 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4269 2.00000
2 -21.9250 2.00000
3 -21.7957 2.00000
4 -21.7261 2.00000
5 -21.6660 2.00000
6 -21.6388 2.00000
7 -21.5575 2.00000
8 -21.4983 2.00000
9 -21.4738 2.00000
10 -21.4399 2.00000
11 -21.3855 2.00000
12 -21.3609 2.00000
13 -21.3014 2.00000
14 -21.2814 2.00000
15 -21.2169 2.00000
16 -21.1732 2.00000
17 -21.1353 2.00000
18 -21.0988 2.00000
19 -21.0630 2.00000
20 -20.9651 2.00000
21 -20.9425 2.00000
22 -20.9034 2.00000
23 -20.8117 2.00000
24 -20.7739 2.00000
25 -20.7144 2.00000
26 -20.6646 2.00000
27 -20.6359 2.00000
28 -20.5648 2.00000
29 -20.5146 2.00000
30 -20.4868 2.00000
31 -20.4509 2.00000
32 -20.4200 2.00000
33 -20.3949 2.00000
34 -20.3800 2.00000
35 -20.3506 2.00000
36 -20.3109 2.00000
37 -20.2402 2.00000
38 -20.2019 2.00000
39 -20.1661 2.00000
40 -20.1219 2.00000
41 -20.1098 2.00000
42 -20.1064 2.00000
43 -20.0907 2.00000
44 -20.0664 2.00000
45 -20.0580 2.00000
46 -20.0537 2.00000
47 -20.0216 2.00000
48 -19.9971 2.00000
49 -19.9780 2.00000
50 -19.9487 2.00000
51 -19.9335 2.00000
52 -19.9173 2.00000
53 -19.8855 2.00000
54 -19.8715 2.00000
55 -19.8515 2.00000
56 -19.8376 2.00000
57 -19.8276 2.00000
58 -19.7925 2.00000
59 -19.7708 2.00000
60 -19.7554 2.00000
61 -19.7457 2.00000
62 -19.7399 2.00000
63 -19.7354 2.00000
64 -19.7190 2.00000
65 -19.6342 2.00000
66 -19.6149 2.00000
67 -19.6087 2.00000
68 -19.5834 2.00000
69 -19.4819 2.00000
70 -19.3889 2.00000
71 -11.3904 2.00000
72 -11.2184 2.00000
73 -11.1564 2.00000
74 -11.0947 2.00000
75 -11.0651 2.00000
76 -10.8911 2.00000
77 -10.8387 2.00000
78 -10.8205 2.00000
79 -10.7555 2.00000
80 -10.6993 2.00000
81 -10.4995 2.00000
82 -10.4245 2.00000
83 -10.3248 2.00000
84 -10.2930 2.00000
85 -10.0219 2.00000
86 -9.9769 2.00000
87 -9.8501 2.00000
88 -9.7221 2.00000
89 -9.5426 2.00000
90 -9.4613 2.00000
91 -9.4369 2.00000
92 -9.2735 2.00000
93 -9.2368 2.00000
94 -9.1282 2.00000
95 -9.0796 2.00000
96 -8.9871 2.00000
97 -8.9281 2.00000
98 -8.8474 2.00000
99 -8.7917 2.00000
100 -8.7601 2.00000
101 -8.7121 2.00000
102 -8.6955 2.00000
103 -8.6006 2.00000
104 -8.4687 2.00000
105 -8.4450 2.00000
106 -8.4225 2.00000
107 -8.3506 2.00000
108 -8.3240 2.00000
109 -8.3164 2.00000
110 -8.2201 2.00000
111 -8.1589 2.00000
112 -8.0613 2.00000
113 -7.9870 2.00000
114 -7.9841 2.00000
115 -7.9624 2.00000
116 -7.9357 2.00000
117 -7.9147 2.00000
118 -7.9045 2.00000
119 -7.8731 2.00000
120 -7.8483 2.00000
121 -7.8170 2.00000
122 -7.8063 2.00000
123 -7.7760 2.00000
124 -7.7630 2.00000
125 -7.7247 2.00000
126 -7.6910 2.00000
127 -7.6808 2.00000
128 -7.6481 2.00000
129 -7.6378 2.00000
130 -7.6070 2.00000
131 -7.5899 2.00000
132 -7.5081 2.00000
133 -7.5028 2.00000
134 -7.4470 2.00000
135 -7.3918 2.00000
136 -7.3778 2.00000
137 -7.3693 2.00000
138 -7.1738 2.00000
139 -7.1596 2.00000
140 -7.1540 2.00000
141 -6.9562 2.00000
142 -6.7187 2.00000
143 -6.1177 2.00000
144 -6.0378 2.00000
145 -5.9347 2.00000
146 -5.8471 2.00000
147 -5.7563 2.00000
148 -5.7390 2.00000
149 -5.6679 2.00000
150 -5.6177 2.00000
151 -5.6000 2.00000
152 -5.5609 2.00000
153 -5.5478 2.00000
154 -5.5078 2.00000
155 -5.5049 2.00000
156 -5.4986 2.00000
157 -5.4370 2.00000
158 -5.4064 2.00000
159 -5.3739 2.00000
160 -5.3360 2.00000
161 -5.3093 2.00000
162 -5.3061 2.00000
163 -5.2801 2.00000
164 -5.2537 2.00000
165 -5.2328 2.00000
166 -5.2252 2.00000
167 -5.1987 2.00000
168 -5.1701 2.00000
169 -5.1567 2.00000
170 -5.1300 2.00000
171 -5.1112 2.00000
172 -5.0853 2.00000
173 -5.0488 2.00000
174 -5.0115 2.00000
175 -4.9919 2.00000
176 -4.9339 2.00000
177 -4.9175 2.00000
178 -4.9063 2.00000
179 -4.8801 2.00000
180 -4.8556 2.00000
181 -4.8371 2.00000
182 -4.8239 2.00000
183 -4.8116 2.00000
184 -4.8034 2.00000
185 -4.7659 2.00000
186 -4.7562 2.00000
187 -4.7388 2.00000
188 -4.7180 2.00000
189 -4.6797 2.00000
190 -4.6636 2.00000
191 -4.6480 2.00000
192 -4.6217 2.00000
193 -4.5747 2.00000
194 -4.5591 2.00000
195 -4.5314 2.00000
196 -4.4744 2.00000
197 -4.4508 2.00000
198 -4.4391 2.00000
199 -4.4121 2.00000
200 -4.3975 2.00000
201 -4.3689 2.00000
202 -4.3373 2.00000
203 -4.3347 2.00000
204 -4.2971 2.00000
205 -4.2673 2.00000
206 -4.2580 2.00000
207 -4.2276 2.00000
208 -4.2082 2.00000
209 -4.1904 2.00000
210 -4.1882 2.00000
211 -4.1808 2.00000
212 -4.1514 2.00000
213 -4.1450 2.00000
214 -4.1360 2.00000
215 -4.1062 2.00000
216 -4.0532 2.00000
217 -4.0322 2.00000
218 -4.0069 2.00000
219 -3.9738 2.00000
220 -3.9583 2.00000
221 -3.9443 2.00000
222 -3.9272 2.00000
223 -3.8980 2.00000
224 -3.8938 2.00000
225 -3.8699 2.00000
226 -3.8593 2.00000
227 -3.8180 2.00000
228 -3.8119 2.00000
229 -3.7811 2.00000
230 -3.7740 2.00000
231 -3.7239 2.00000
232 -3.7183 2.00000
233 -3.7036 2.00000
234 -3.6784 2.00000
235 -3.6693 2.00000
236 -3.6294 2.00000
237 -3.5984 2.00000
238 -3.5633 2.00000
239 -3.5554 2.00000
240 -3.5257 2.00000
241 -3.5031 2.00000
242 -3.4718 2.00000
243 -3.4150 2.00000
244 -3.3929 2.00000
245 -3.3805 2.00000
246 -3.3355 2.00000
247 -3.3220 2.00000
248 -3.3025 2.00000
249 -3.2687 2.00000
250 -3.2663 2.00000
251 -3.2384 2.00000
252 -3.2245 2.00000
253 -3.2105 2.00000
254 -3.1855 2.00000
255 -3.1830 2.00000
256 -3.1618 2.00000
257 -3.1415 2.00000
258 -3.1261 2.00000
259 -3.1124 2.00000
260 -3.1006 2.00000
261 -3.0677 2.00000
262 -3.0586 2.00000
263 -3.0352 2.00000
264 -2.9911 2.00000
265 -2.9815 2.00000
266 -2.9607 2.00000
267 -2.9357 2.00000
268 -2.9277 2.00000
269 -2.8922 2.00000
270 -2.8798 2.00000
271 -2.8736 2.00000
272 -2.8041 2.00000
273 -2.7259 2.00000
274 -2.7168 2.00000
275 -2.5703 2.00000
276 -2.5528 2.00000
277 -2.5320 2.00000
278 -2.4967 2.00000
279 -2.4843 2.00000
280 -1.3737 1.99995
281 3.2480 -0.00000
282 3.5461 -0.00000
283 4.0086 -0.00000
284 4.0546 -0.00000
285 4.0904 -0.00000
286 4.1123 -0.00000
287 4.1352 0.00000
288 4.2046 0.00000
289 4.4229 0.00000
290 4.4765 0.00000
291 4.6567 0.00000
292 4.6852 0.00000
293 4.8291 0.00000
294 4.9881 0.00000
295 5.1034 0.00000
296 5.2168 0.00000
297 5.3083 0.00000
298 5.3782 0.00000
299 5.4791 0.00000
300 5.6213 0.00000
301 5.6477 0.00000
302 5.6674 0.00000
303 5.7350 0.00000
304 5.8409 0.00000
305 5.9814 0.00000
306 6.0069 0.00000
307 6.1187 0.00000
308 6.1304 0.00000
309 6.2024 0.00000
310 6.2619 0.00000
311 6.2804 0.00000
312 6.3248 0.00000
313 6.3360 0.00000
314 6.3697 0.00000
315 6.3974 0.00000
316 6.4685 0.00000
317 6.4802 0.00000
318 6.5148 0.00000
319 6.5398 0.00000
320 6.5599 0.00000
321 6.5792 0.00000
322 6.6302 0.00000
323 6.6829 0.00000
324 6.7119 0.00000
325 6.7202 0.00000
326 6.7545 0.00000
327 6.7589 0.00000
328 6.7836 0.00000
329 6.8089 0.00000
330 6.8631 0.00000
331 6.8872 0.00000
332 6.8970 0.00000
333 6.9142 0.00000
334 6.9347 0.00000
335 6.9516 0.00000
336 6.9824 0.00000
337 6.9954 0.00000
338 6.9981 0.00000
339 7.0766 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.073 -0.082 -0.008 -0.032
-7.077 3.881 -0.117 -0.012 -0.040 0.047 0.005 0.019
0.200 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57589.99310 57526.20318-69194.64561 -100.42411 440.73341 -168.56398
Hartree 67527.30043 67228.39453-56908.00751 -7.15209 466.24537 -110.23726
E(xc) -2610.94465 -2609.45417 -2611.06343 0.53795 -0.15262 -0.34665
Local ************************118200.89255 109.73363 -926.14978 249.43778
n-local -800.15039 -795.31329 -780.78018 -10.91371 -4.12295 -0.25606
augment 335.34532 332.15854 329.60453 1.12310 1.57561 1.88723
Kinetic 10531.22299 10479.16776 10439.54135 15.05484 23.69257 26.87747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2911518 -24.8415541 -40.8611095 7.9596153 1.8216209 -1.2014615
in kB -13.1740491 -17.8919216 -29.4298723 5.7328463 1.3120072 -0.8653426
external PRESSURE = -20.1652810 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.112E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.454E+00 -.755E+00 -.344E-01 -.262E-04 -.121E-03 -.250E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.771E-01 -.258E+00 -.307E+00 -.129E-04 -.546E-04 0.172E-03
0.450E+02 0.564E+02 -.459E+03 -.450E+02 -.575E+02 0.459E+03 -.203E-02 0.105E+01 0.396E+00 0.353E-05 -.307E-03 0.423E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.998E-04 -.569E-04 0.180E-03
0.184E+02 0.123E+00 -.776E+02 -.155E+02 0.129E+01 0.781E+02 -.289E+01 -.878E+00 -.113E+01 -.102E-03 -.732E-04 -.471E-03
0.814E+01 0.284E+00 0.375E+03 -.797E+01 -.101E+00 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.723E-04 -.362E-04 0.381E-03
-.602E+01 0.466E+01 -.214E+03 -.549E+00 -.181E+01 0.215E+03 0.653E+01 -.286E+01 -.859E+00 0.907E-04 -.154E-03 -.115E-03
-.407E+00 -.153E+00 0.742E+02 0.275E+00 -.519E-01 -.739E+02 0.205E-01 -.187E-01 0.780E-02 0.417E-05 0.638E-04 -.224E-03
-.321E+00 0.557E+01 0.227E+03 0.184E+00 -.522E+01 -.227E+03 0.104E+00 -.346E+00 -.267E+00 0.579E-05 -.659E-05 0.215E-03
0.286E+02 -.644E+02 -.450E+03 -.303E+02 0.635E+02 0.449E+03 0.175E+01 0.841E+00 0.466E+00 0.575E-04 0.387E-03 0.838E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.964E-04 0.195E-03 0.427E-04
0.954E+01 0.201E+01 -.104E+03 -.904E+01 -.260E+01 0.103E+03 -.670E-01 0.340E+00 0.101E+01 -.164E-03 0.595E-04 -.204E-03
0.661E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.761E-01 -.187E-01 0.374E+00 -.685E-04 0.130E-03 0.351E-03
0.303E+01 0.229E+02 -.271E+03 -.264E+01 -.214E+02 0.273E+03 -.427E+00 -.137E+01 -.142E+01 -.114E-04 0.703E-04 0.348E-04
-.410E+01 -.159E+01 0.815E+02 0.417E+01 0.114E+01 -.820E+02 -.334E-01 0.411E+00 0.262E+00 0.580E-04 -.942E-04 -.178E-03
-.652E+01 0.635E+01 0.227E+03 0.652E+01 -.607E+01 -.227E+03 0.699E-01 -.316E+00 0.249E+00 -.538E-05 -.316E-04 0.189E-03
-.464E+02 0.861E+02 -.496E+03 0.435E+02 -.823E+02 0.493E+03 0.288E+01 -.381E+01 0.257E+01 -.204E-04 -.225E-03 0.292E-03
-.601E+01 -.429E+01 0.511E+03 0.561E+01 0.709E+01 -.513E+03 0.438E+00 -.281E+01 0.157E+01 0.433E-04 -.118E-03 0.290E-03
0.923E+00 -.170E+02 -.647E+02 -.166E+01 0.183E+02 0.642E+02 0.482E+00 -.372E+00 0.309E+00 0.878E-04 -.133E-03 -.452E-03
-.125E+01 0.714E+00 0.381E+03 0.129E+01 -.681E+00 -.380E+03 -.297E-01 0.354E-01 -.336E+00 -.313E-04 -.386E-04 0.407E-03
-.118E+02 -.250E+02 -.230E+03 0.145E+02 0.245E+02 0.229E+03 -.270E+01 0.524E+00 0.167E+01 -.249E-04 -.920E-04 -.139E-03
-.257E+01 -.858E+01 0.745E+02 0.239E+01 0.758E+01 -.742E+02 0.120E+00 0.920E+00 -.196E+00 0.682E-04 0.126E-03 -.259E-03
-.157E-01 0.450E+01 0.232E+03 0.400E+00 -.428E+01 -.232E+03 -.308E+00 -.205E+00 0.237E+00 -.461E-04 0.289E-04 0.197E-03
-.385E+02 -.692E+02 -.480E+03 0.341E+02 0.710E+02 0.484E+03 0.434E+01 -.178E+01 -.335E+01 0.135E-04 0.201E-03 0.709E-03
-.677E+01 -.682E+01 0.512E+03 0.624E+01 0.961E+01 -.513E+03 0.580E+00 -.280E+01 0.160E+01 0.249E-04 0.147E-03 0.185E-03
-.351E+01 0.472E+01 -.103E+03 0.246E+01 -.622E+01 0.102E+03 0.145E+01 0.855E+00 0.243E+01 0.882E-04 0.524E-04 -.304E-03
-.264E+01 -.643E+01 0.385E+03 0.243E+01 0.607E+01 -.385E+03 0.221E+00 0.366E+00 -.619E-01 -.462E-04 0.131E-03 0.432E-03
-.233E+02 0.125E+02 -.281E+03 0.210E+02 -.136E+02 0.280E+03 0.235E+01 0.116E+01 0.943E+00 0.177E-04 0.810E-04 -.897E-04
-.242E+02 0.226E+02 -.558E+03 0.274E+02 -.219E+02 0.556E+03 -.320E+01 -.718E+00 0.221E+01 -.132E-04 0.130E-03 0.750E-03
-.603E+01 0.638E+02 -.575E+03 0.376E+01 -.630E+02 0.572E+03 0.231E+01 -.847E+00 0.291E+01 -.523E-06 -.196E-03 0.628E-03
0.142E+02 -.114E+02 -.562E+03 -.125E+02 0.135E+02 0.562E+03 -.190E+01 -.211E+01 0.163E+00 -.188E-03 0.324E-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 0.112E-03 -.298E-03 -.241E-03
0.519E+02 -.243E+02 -.116E+03 -.622E+02 0.365E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.243E-03 -.218E-03 -.468E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.172E+01 -.252E+00 0.346E-05 -.944E-04 0.507E-03
0.949E+02 0.973E+02 -.345E+03 -.105E+03 -.107E+03 0.326E+03 0.106E+02 0.967E+01 0.190E+02 -.705E-04 -.553E-03 0.260E-03
-.377E+02 0.793E+02 0.863E+03 0.311E+02 -.108E+03 -.848E+03 0.655E+01 0.291E+02 -.144E+02 0.691E-04 -.151E-03 -.352E-03
-.615E+02 -.289E+02 0.700E+02 0.799E+02 0.385E+02 -.790E+02 -.184E+02 -.981E+01 0.894E+01 -.139E-03 -.222E-03 -.612E-03
-.857E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.706E-01 -.300E-05 -.119E-03 0.560E-03
0.304E+02 -.270E+02 -.618E+03 -.223E+02 0.143E+02 0.633E+03 -.811E+01 0.128E+02 -.154E+02 0.642E-06 0.313E-03 0.736E-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 -.665E-04 -.569E-05 0.607E-03
0.638E+02 -.114E+02 -.909E+02 -.777E+02 0.880E+01 0.754E+02 0.135E+02 0.199E+01 0.166E+02 0.216E-03 -.862E-04 -.802E-03
0.168E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.443E+01 -.102E-03 -.956E-04 0.519E-03
0.473E+02 -.940E+02 -.326E+03 -.519E+02 0.112E+03 0.342E+03 0.462E+01 -.180E+02 -.159E+02 -.157E-03 -.107E-03 -.455E-03
-.213E+02 0.979E+02 0.159E+03 0.281E+02 -.120E+03 -.150E+03 -.679E+01 0.217E+02 -.898E+01 0.212E-04 -.944E-04 -.162E-03
0.787E+02 0.865E+02 -.866E+03 -.815E+02 -.706E+02 0.897E+03 0.287E+01 -.159E+02 -.310E+02 0.272E-03 -.620E-03 0.880E-03
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.808E-04 -.213E-03 0.460E-04
-.546E+02 0.108E+03 -.955E+03 0.583E+02 -.115E+03 0.978E+03 -.365E+01 0.725E+01 -.226E+02 0.870E-04 0.108E-04 0.770E-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 0.256E-03 -.335E-03 0.139E-03
0.729E+02 -.459E+02 -.694E+02 -.882E+02 0.550E+02 0.787E+02 0.150E+02 -.898E+01 -.985E+01 -.118E-03 0.234E-03 -.588E-03
0.103E+03 -.254E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.446E+00 0.641E-04 0.128E-03 0.559E-03
-.646E+02 -.154E+02 -.449E+03 0.821E+02 0.408E+01 0.438E+03 -.175E+02 0.113E+02 0.110E+02 0.137E-05 0.577E-03 0.461E-03
-.455E+02 0.853E+02 0.859E+03 0.397E+02 -.114E+03 -.843E+03 0.583E+01 0.288E+02 -.158E+02 0.155E-03 0.373E-03 -.582E-03
-.519E+02 -.409E+02 0.582E+02 0.665E+02 0.514E+02 -.691E+02 -.146E+02 -.104E+02 0.109E+02 -.180E-03 0.200E-03 -.283E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.565E+01 -.446E+03 -.219E+02 0.170E+01 -.191E+00 -.174E-04 0.506E-04 0.594E-03
-.659E+02 0.777E+02 -.698E+03 0.866E+02 -.851E+02 0.715E+03 -.207E+02 0.742E+01 -.166E+02 -.110E-03 -.188E-03 0.670E-03
0.984E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.819E-04 0.296E-03 0.542E-03
0.484E+02 0.326E+02 -.145E+03 -.605E+02 -.364E+02 0.128E+03 0.122E+02 0.372E+01 0.173E+02 0.124E-03 0.121E-03 -.315E-03
0.183E+02 -.986E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.164E+01 -.211E+02 -.376E+01 -.130E-03 0.163E-03 0.418E-03
0.573E+02 0.166E+02 -.404E+03 -.689E+02 -.155E+02 0.421E+03 0.116E+02 -.108E+01 -.163E+02 -.113E-03 0.139E-03 -.134E-03
-.356E+02 0.763E+02 0.130E+03 0.450E+02 -.954E+02 -.117E+03 -.933E+01 0.192E+02 -.132E+02 0.542E-04 0.107E-03 -.213E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.708E-04 0.432E-04 0.200E-03
-.867E+02 -.528E+02 -.959E+03 0.950E+02 0.596E+02 0.984E+03 -.832E+01 -.685E+01 -.252E+02 0.129E-03 0.410E-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 0.392E-04 -.260E-03 -.749E-04
0.529E+02 -.164E+02 -.116E+03 -.660E+02 0.302E+02 0.131E+03 0.132E+02 -.138E+02 -.143E+02 0.238E-03 -.242E-03 -.565E-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 0.979E-04 -.796E-04 0.681E-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 0.206E-03 -.447E-03 -.113E-03
-.580E+02 0.821E+02 0.856E+03 0.546E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.246E-03 -.240E-03 -.111E-03
-.790E+02 -.458E+02 0.117E+03 0.971E+02 0.572E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.814E-04 -.177E-03 -.592E-03
-.327E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 -.266E-04 -.106E-03 0.371E-03
-.816E+02 -.103E+03 -.499E+03 0.926E+02 0.127E+03 0.493E+03 -.110E+02 -.233E+02 0.619E+01 -.167E-03 -.673E-04 0.478E-03
0.162E+00 0.701E+02 0.696E+03 0.268E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.760E-04 -.688E-04 0.560E-03
0.752E+01 0.632E+02 -.129E+03 -.119E+02 -.796E+02 0.114E+03 0.549E+01 0.160E+02 0.124E+02 -.238E-03 -.280E-03 -.339E-03
0.541E+01 -.822E+02 0.643E+03 -.823E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.385E-04 -.150E-03 0.671E-03
-.967E+01 -.144E+03 -.319E+03 0.220E+01 0.165E+03 0.333E+03 0.746E+01 -.210E+02 -.135E+02 0.215E-03 0.305E-04 -.432E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.528E+01 0.152E+02 -.118E+02 -.275E-04 -.496E-04 -.435E-04
0.134E+02 0.207E+03 -.911E+03 -.195E+02 -.232E+03 0.926E+03 0.618E+01 0.242E+02 -.155E+02 -.205E-03 -.585E-03 0.882E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.773E-04 -.172E-03 0.771E-04
0.736E+02 0.108E+03 -.100E+04 -.870E+02 -.109E+03 0.103E+04 0.134E+02 0.119E+01 -.297E+02 0.388E-04 -.625E-03 0.134E-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 -.683E-04 -.356E-03 0.266E-03
0.470E+02 -.596E+02 -.111E+03 -.582E+02 0.718E+02 0.126E+03 0.109E+02 -.121E+02 -.154E+02 0.272E-03 0.230E-03 -.750E-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 0.553E-04 0.756E-04 0.758E-03
-.361E+02 0.492E+01 -.496E+03 0.410E+02 -.202E+02 0.485E+03 -.488E+01 0.153E+02 0.106E+02 -.121E-03 0.473E-03 0.616E-03
-.556E+02 0.823E+02 0.856E+03 0.512E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.132E-03 0.374E-03 -.212E-03
-.599E+02 -.360E+02 0.805E+02 0.750E+02 0.480E+02 -.935E+02 -.151E+02 -.119E+02 0.130E+02 0.927E-05 0.163E-03 -.222E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.525E-05 0.135E-03 0.446E-03
-.106E+03 0.578E+02 -.651E+03 0.124E+03 -.658E+02 0.659E+03 -.182E+02 0.799E+01 -.772E+01 0.106E-04 -.310E-03 0.279E-03
0.468E+01 0.491E+02 0.701E+03 -.473E+01 -.641E+02 -.705E+03 0.120E+00 0.150E+02 0.389E+01 0.890E-04 0.376E-03 0.440E-03
0.432E+02 0.624E+02 -.179E+03 -.568E+02 -.768E+02 0.163E+03 0.129E+02 0.149E+02 0.173E+02 -.485E-04 0.266E-03 -.490E-03
0.109E+01 -.922E+02 0.655E+03 -.326E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.555E-04 0.174E-03 0.528E-03
0.251E+02 0.180E+02 -.389E+03 -.354E+02 -.117E+02 0.402E+03 0.103E+02 -.629E+01 -.123E+02 0.105E-03 0.119E-04 -.227E-03
-.361E+02 0.227E+02 0.127E+03 0.459E+02 -.301E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.736E-04 0.124E-03 -.804E-04
0.343E+02 -.895E+02 -.618E+03 -.438E+02 0.882E+02 0.594E+03 0.958E+01 0.135E+01 0.244E+02 0.543E-04 0.641E-03 0.137E-02
-.230E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.580E-04 0.933E-04 0.211E-03
0.936E+02 -.135E+03 -.874E+03 -.106E+03 0.148E+03 0.893E+03 0.128E+02 -.134E+02 -.194E+02 -.220E-03 0.626E-03 0.159E-02
-.156E+02 0.916E+02 -.959E+03 0.223E+02 -.967E+02 0.978E+03 -.668E+01 0.512E+01 -.187E+02 -.189E-03 0.117E-03 0.147E-02
0.226E+01 0.156E+02 -.477E+03 -.249E+02 0.370E+01 0.469E+03 0.226E+02 -.193E+02 0.789E+01 0.867E-04 -.355E-03 0.404E-03
-.766E+02 -.157E+03 -.950E+03 0.102E+03 0.149E+03 0.978E+03 -.259E+02 0.768E+01 -.279E+02 -.227E-03 -.150E-03 0.762E-03
-.893E+02 0.995E+01 -.929E+03 0.110E+03 0.214E+02 0.939E+03 -.209E+02 -.314E+02 -.999E+01 -.614E-04 0.104E-03 0.174E-02
0.992E+02 -.155E+03 -.717E+03 -.113E+03 0.180E+03 0.692E+03 0.136E+02 -.248E+02 0.252E+02 0.232E-03 0.497E-03 0.156E-02
-.241E+02 -.365E+02 -.917E+03 -.406E+01 0.494E+02 0.937E+03 0.282E+02 -.129E+02 -.205E+02 -.286E-03 0.365E-03 0.115E-02
0.104E+03 -.101E+03 -.681E+03 -.129E+03 0.119E+03 0.718E+03 0.258E+02 -.177E+02 -.362E+02 -.657E-03 0.436E-03 0.820E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.103E-04 -.186E-04 -.412E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.883E-05 -.379E-04 -.102E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.311E-04 0.120E-04 -.238E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.175E-04 0.630E-04 -.210E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.219E-04 0.658E-05 -.140E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.283E-05 -.658E-04 -.133E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.104E-04 0.150E-04 0.164E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.680E-05 0.701E-04 -.106E-03
-.353E+02 0.367E+02 -.268E+02 0.412E+02 -.395E+02 0.225E+02 -.588E+01 0.275E+01 0.433E+01 -.215E-04 -.458E-04 0.244E-04
0.456E+02 0.544E+02 -.973E+02 -.514E+02 -.590E+02 0.940E+02 0.583E+01 0.463E+01 0.328E+01 -.145E-04 -.114E-03 0.751E-04
0.465E+02 -.768E+02 -.146E+03 -.514E+02 0.835E+02 0.146E+03 0.492E+01 -.670E+01 0.438E+00 -.946E-04 -.695E-05 0.138E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.165E+03 -.257E+01 0.773E+01 -.588E+00 0.481E-04 -.620E-04 0.278E-03
0.320E+02 -.326E+00 -.203E+03 -.359E+02 -.243E+01 0.210E+03 0.391E+01 0.275E+01 -.678E+01 0.236E-05 0.563E-04 0.372E-03
-.874E+02 0.104E+02 -.166E+03 0.952E+02 -.114E+02 0.168E+03 -.787E+01 0.101E+01 -.241E+01 -.485E-04 0.778E-04 0.125E-03
-.549E+02 0.232E+02 -.123E+03 0.618E+02 -.269E+02 0.124E+03 -.706E+01 0.384E+01 -.555E+00 -.169E-03 0.891E-04 0.118E-03
0.342E+02 -.237E+02 -.532E+02 -.361E+02 0.239E+02 0.446E+02 0.174E+01 -.175E+00 0.828E+01 -.626E-04 0.687E-04 0.285E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.186E+02 0.102E+03 0.114E-12 -.149E-12 0.223E-11 0.138E+03 0.187E+02 -.102E+03 -.578E-03 0.856E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.019052 0.089055 0.063736
3.65212 1.18156 7.18930 -0.085642 -0.053636 -0.084548
2.94234 0.85259 14.25138 0.008206 0.007859 0.020793
0.98910 3.84707 3.50002 -0.006813 -0.017568 -0.036119
0.92085 3.69558 10.83033 -0.028582 0.535187 -0.568995
3.43530 3.58730 5.34971 -0.010914 0.013047 -0.086795
3.37430 3.35307 12.55845 -0.035563 -0.016505 0.008030
1.26609 6.12413 8.94221 -0.112420 -0.223542 0.236087
3.70954 6.05660 7.17783 -0.033377 0.002517 0.035217
3.23273 5.73564 14.48885 0.023983 -0.045991 -0.006094
1.11662 8.70475 3.42756 0.001030 -0.009399 -0.044074
0.87078 8.50959 10.85368 0.426076 -0.249851 -0.028429
3.51474 8.46827 5.34655 -0.020567 -0.032040 -0.095841
3.39073 8.16110 12.63691 -0.030969 0.055351 -0.008056
6.09869 1.66134 9.05363 0.034939 -0.041029 -0.233427
8.48284 0.93746 7.21389 0.067635 -0.037088 -0.119511
7.94023 1.18193 14.44708 -0.017749 0.005613 0.031440
5.82459 3.56938 3.47336 0.043831 -0.007593 -0.016678
5.85726 4.11193 10.79327 -0.258749 0.861273 -0.193562
8.26296 3.36034 5.36980 0.009147 0.068247 -0.091282
8.18798 3.43933 12.55386 0.005816 -0.002488 0.017662
6.17059 6.58832 9.01652 -0.060370 -0.082672 0.101187
8.54518 5.86533 7.14066 0.075008 0.015502 0.012164
7.97192 6.37845 15.21684 -0.013977 -0.024100 -0.012180
5.89578 8.44666 3.45139 0.049316 -0.008947 -0.000088
5.76001 8.98597 10.84576 0.402261 -0.651401 0.570915
8.36136 8.25931 5.29831 0.010969 0.003208 -0.110525
8.21759 8.33505 12.75404 0.008060 -0.009335 0.002149
9.40826 3.75917 15.25770 -0.004889 -0.010971 -0.005137
5.29609 2.10091 15.16471 0.036816 -0.001573 -0.027356
5.51809 5.01074 16.23578 -0.152215 0.063232 -0.110179
0.70693 0.14143 2.41478 -0.017017 -0.015090 0.022801
0.80354 0.27316 10.26625 -0.104115 -0.020060 -0.007620
2.94701 2.33916 6.28181 0.005342 0.006755 0.037583
2.89794 1.80778 12.92268 -0.014156 0.026173 -0.031479
1.51405 2.61122 2.51433 0.000518 0.037698 0.012009
1.53129 2.68814 9.71572 -0.029666 -0.175635 -0.067382
4.08418 4.76374 6.26957 0.021129 -0.068454 -0.005543
3.51841 4.23843 13.93087 -0.024057 0.047186 -0.010129
4.54227 3.00340 4.30632 0.032198 -0.020632 0.012508
4.37915 3.64663 11.25426 -0.470835 -0.665682 1.129887
2.17960 4.23687 4.54798 -0.037496 0.019756 0.021566
1.95147 3.96826 12.01898 0.013651 -0.001645 -0.004205
2.61443 0.67776 8.34077 0.025383 -0.005405 -0.011789
1.47646 0.66618 14.93637 0.003893 0.000760 0.003476
0.14594 1.40314 7.86828 -0.035027 0.025196 -0.018513
8.74001 2.23548 15.43217 0.000860 0.005165 -0.005259
0.50429 5.06347 2.56386 -0.008822 -0.017702 0.024170
0.70026 5.12930 10.09721 -0.300911 0.178383 -0.497286
3.01379 7.22496 6.27768 -0.012544 0.050659 -0.007312
3.74226 6.71100 13.27223 -0.026608 -0.034751 -0.007549
1.62502 7.42434 2.49227 0.003232 0.006991 0.024739
1.41301 7.57706 9.64875 -0.047604 0.130980 0.006893
4.11910 9.66193 6.27926 0.020951 -0.022745 0.027084
3.68149 9.21111 13.84476 -0.009471 -0.009892 -0.021222
4.65353 7.88023 4.34164 0.015121 0.004495 0.032835
4.29534 8.47306 11.32413 0.156328 -0.073994 0.018868
2.28489 9.10392 4.49575 -0.011613 0.025788 0.035758
1.84005 8.37588 12.16473 0.022100 -0.016698 0.019776
2.70938 5.61923 8.39061 0.070780 0.018354 -0.071701
0.28934 6.25201 7.65414 -0.018884 0.063813 -0.083923
8.93933 5.20294 15.92861 -0.012696 -0.023673 0.005199
5.44646 9.61874 2.44216 0.012268 -0.010919 0.014879
5.61774 0.77526 10.33697 0.067576 -0.057253 0.258415
7.97477 1.89250 6.00260 -0.025825 0.023122 0.042794
7.66143 1.96022 13.03017 0.005524 0.018019 -0.010525
6.34807 2.30089 2.53032 -0.009544 0.026453 0.007553
6.42912 3.15709 9.60395 0.085844 -0.052967 0.204830
8.57548 4.32833 6.63677 -0.011330 -0.087911 -0.031723
9.02860 4.16151 13.72138 0.015332 -0.001350 0.000376
9.51132 3.20221 4.34874 0.051890 -0.032550 0.004873
9.23204 3.17467 11.40587 1.103125 -0.330667 -1.747211
6.98899 3.94268 4.55149 -0.044416 0.012840 0.015592
6.89360 4.23984 12.04706 0.001822 0.004144 0.004044
7.40348 0.94330 8.42361 -0.098438 0.025766 0.086906
6.50623 0.95569 15.22884 0.024051 -0.001609 -0.018575
4.96210 1.80524 7.91040 0.078347 0.018326 0.096808
3.83286 1.48353 15.48941 -0.034080 0.005098 -0.008636
5.40975 4.75821 2.47045 -0.008042 -0.002487 -0.007466
5.73783 5.63544 10.25661 -0.197217 0.061130 -0.331106
8.05979 6.77225 5.88408 -0.032934 0.040697 0.008485
8.23317 6.99135 13.70000 0.013222 0.025316 -0.031524
6.38818 7.16377 2.51243 0.008926 0.018030 0.014699
6.32809 8.08806 9.62085 -0.014167 0.129487 -0.044092
8.67768 9.19784 6.59030 0.012239 -0.020569 0.023227
8.65129 9.53224 13.90530 0.014958 -0.013807 -0.014843
9.60864 8.12604 4.27782 0.060125 -0.026495 0.024196
9.13650 8.06737 11.37972 -0.654136 0.475575 1.592613
7.09137 8.85605 4.48321 -0.050794 0.037026 0.003713
6.76880 8.82162 12.15907 0.001495 -0.005774 0.001481
7.57319 6.05444 8.42243 -0.025855 -0.005242 0.000452
6.51850 5.64512 15.11270 0.054070 0.019038 -0.057312
5.07830 6.63346 7.82361 0.012949 0.022820 -0.041686
4.07319 5.71853 15.91699 0.107847 -0.048981 0.017609
5.57635 3.37249 16.12791 0.020865 -0.012886 -0.029246
5.24952 2.53117 13.56733 -0.016644 -0.020896 -0.026156
8.05711 7.55500 16.35051 -0.010632 -0.021094 0.009708
1.18444 3.57390 15.79451 0.013897 0.002144 0.002071
1.72817 6.27350 14.82032 0.011228 -0.003429 -0.023905
5.93289 5.39163 17.77357 -0.009658 0.067018 0.029559
3.54386 6.75900 18.72274 0.222886 -0.075706 0.463819
1.01464 1.08523 2.51103 0.002838 -0.016219 -0.013702
1.95568 2.89529 1.69761 0.007110 -0.015267 -0.005529
0.94436 5.95778 2.56480 0.010533 0.012284 -0.012161
2.05618 7.67303 1.65822 -0.000188 -0.016167 0.000744
5.78160 0.81113 2.52924 0.002044 -0.015265 -0.027858
6.72430 2.56641 1.67514 0.000110 -0.011943 0.003710
5.78424 5.68039 2.53562 0.012796 0.019853 -0.010983
6.77779 7.41649 1.65929 0.003819 -0.018394 0.004546
6.00269 2.17577 13.04322 0.000310 -0.008380 -0.015337
0.79005 0.11031 14.51790 -0.004250 -0.003705 -0.002098
7.47345 8.32681 16.26833 -0.010783 -0.001669 -0.006613
1.47123 2.63980 15.85100 0.003774 0.001325 0.000085
1.29064 5.93367 15.62082 0.048789 -0.002572 0.061300
6.86247 5.26001 18.02801 -0.079774 0.037426 0.041041
4.40374 6.28703 18.76508 -0.205651 0.150806 0.014510
3.36566 6.76817 17.77258 -0.107562 0.017965 -0.341095
-----------------------------------------------------------------------------------
total drift: 0.099811 0.023908 0.009757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2213054370 eV
energy without entropy= -847.2329012821 energy(sigma->0) = -847.22517072
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.490 2.082
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
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 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.965 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 0.974 0.492 2.093
31 0.625 0.970 0.491 2.085
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 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 2.988 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 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 2.974 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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 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 4.214
95 1.233 2.989 0.005 4.227
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.964 0.010 4.215
101 1.250 2.936 0.015 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 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 0.157
116 0.153 0.006 0.000 0.159
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
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): 1064.983
User time (sec): 879.782
System time (sec): 185.201
Elapsed time (sec): 1067.548
Maximum memory used (kb): 943024.
Average memory used (kb): N/A
Minor page faults: 302115
Major page faults: 0
Voluntary context switches: 23296