./iterations/neb0_image04_iter51_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 13:13:25
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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.658 0.651- 92 1.62 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.697- 95 1.63 92 1.64 94 1.67 100 1.67
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.186 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.435 0.595- 10 1.62 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.861 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.840 0.720 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.674 0.578 0.649- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.586 0.678- 10 1.67 31 1.67
95 0.558 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.268 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.648 0.632- 114 0.97 10 1.63
100 0.648 0.520 0.761- 115 0.98 31 1.67
101 0.412 0.640 0.787- 116 0.96 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.125 0.612 0.663- 99 0.97
115 0.748 0.535 0.761- 100 0.98
116 0.503 0.618 0.799- 101 0.96
117 0.410 0.651 0.745- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.301194020 0.087121890 0.608336530
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343924040 0.346214710 0.536235070
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335469770 0.589282560 0.618818300
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345737260 0.837306170 0.539472540
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813015510 0.123136160 0.617089000
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836936580 0.353706180 0.535891810
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820582000 0.657662800 0.650614320
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840211130 0.857452070 0.544598130
0.965768170 0.387209270 0.650666540
0.539981570 0.214886010 0.648845080
0.574601640 0.507977570 0.696854970
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301537540 0.186470750 0.551984150
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358163060 0.435379510 0.594891340
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196878090 0.406985470 0.513599490
0.265553040 0.071117070 0.356231120
0.149489530 0.071812390 0.636809110
0.012226590 0.145558030 0.336063180
0.895458120 0.231802570 0.658706800
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385639290 0.688998520 0.566165270
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375237740 0.944164600 0.591223200
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186469870 0.860534630 0.519451750
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924764350 0.538262510 0.679564710
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784358550 0.201222350 0.556103530
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921757130 0.429102310 0.585814300
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704511010 0.436219470 0.514342060
0.757023620 0.098367930 0.359767150
0.667304420 0.100701910 0.651421370
0.506479600 0.186823210 0.337860890
0.391669040 0.146949930 0.661972200
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.839825380 0.719583210 0.585181100
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885041080 0.979215830 0.594043040
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691662130 0.906952930 0.519141620
0.774439330 0.622893030 0.359716800
0.674293840 0.577781820 0.648773170
0.518404930 0.682313640 0.334156250
0.429336840 0.586354570 0.678220720
0.558092650 0.341965090 0.691925860
0.541187070 0.267879150 0.581881210
0.829997740 0.778915510 0.698927360
0.121812610 0.365665990 0.672725110
0.182397490 0.648101200 0.632428410
0.648423700 0.520463290 0.760903280
0.411957930 0.640173790 0.787102060
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.615323260 0.226233170 0.559299090
0.079760740 0.014098730 0.618922560
0.769274240 0.857594680 0.695096480
0.148953560 0.269036200 0.674549420
0.124518220 0.611714200 0.662757920
0.747685430 0.534767200 0.761173330
0.503408370 0.618059620 0.799432480
0.409542020 0.650625120 0.745496510
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)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30119402 0.08712189 0.60833653
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34392404 0.34621471 0.53623507
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33546977 0.58928256 0.61881830
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34573726 0.83730617 0.53947254
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81301551 0.12313616 0.61708900
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83693658 0.35370618 0.53589181
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82058200 0.65766280 0.65061432
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84021113 0.85745207 0.54459813
0.96576817 0.38720927 0.65066654
0.53998157 0.21488601 0.64884508
0.57460164 0.50797757 0.69685497
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30153754 0.18647075 0.55198415
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35816306 0.43537951 0.59489134
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687809 0.40698547 0.51359949
0.26555304 0.07111707 0.35623112
0.14948953 0.07181239 0.63680911
0.01222659 0.14555803 0.33606318
0.89545812 0.23180257 0.65870680
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38563929 0.68899852 0.56616527
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37523774 0.94416460 0.59122320
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18646987 0.86053463 0.51945175
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92476435 0.53826251 0.67956471
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78435855 0.20122235 0.55610353
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92175713 0.42910231 0.58581430
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70451101 0.43621947 0.51434206
0.75702362 0.09836793 0.35976715
0.66730442 0.10070191 0.65142137
0.50647960 0.18682321 0.33786089
0.39166904 0.14694993 0.66197220
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83982538 0.71958321 0.58518110
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88504108 0.97921583 0.59404304
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69166213 0.90695293 0.51914162
0.77443933 0.62289303 0.35971680
0.67429384 0.57778182 0.64877317
0.51840493 0.68231364 0.33415625
0.42933684 0.58635457 0.67822072
0.55809265 0.34196509 0.69192586
0.54118707 0.26787915 0.58188121
0.82999774 0.77891551 0.69892736
0.12181261 0.36566599 0.67272511
0.18239749 0.64810120 0.63242841
0.64842370 0.52046329 0.76090328
0.41195793 0.64017379 0.78710206
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61532326 0.22623317 0.55929909
0.07976074 0.01409873 0.61892256
0.76927424 0.85759468 0.69509648
0.14895356 0.26903620 0.67454942
0.12451822 0.61171420 0.66275792
0.74768543 0.53476720 0.76117333
0.50340837 0.61805962 0.79943248
0.40954202 0.65062512 0.74549651
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93493091 0.84894358 14.25191356
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35130590 3.37362692 12.56274362
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26892479 5.74215784 14.49747711
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36897450 8.15897926 12.63859004
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92228329 1.19987815 14.45696362
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15537786 3.44662620 12.55470184
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99601359 6.40847678 15.24238409
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18728612 8.35528735 12.75867072
9.41075409 3.77309103 15.24360749
5.26175321 2.09391804 15.20093490
5.59910225 4.94989599 16.32569524
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93827828 1.81703066 12.93170803
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49005547 4.24247727 13.93692395
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91844311 3.96579666 12.03244450
2.58763380 0.69298749 8.34566869
1.45667382 0.69976291 14.91896005
0.11913981 1.41836402 7.87318064
8.72563047 2.25875842 15.43197212
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75779265 6.71382206 13.26393877
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65643661 9.20024200 13.85098794
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81702208 8.38532481 12.16954937
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01119975 5.24500214 15.92062457
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64304071 1.96077497 13.02821555
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98189644 4.18131022 13.72426996
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86498072 4.25066211 12.04984119
7.37668040 0.95852859 8.42850966
6.50242781 0.98127164 15.26129140
4.93529930 1.82046514 7.91529682
3.81654846 1.43192714 15.50847287
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.18352725 7.01184906 13.70943555
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62412350 9.54179240 13.91705025
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73977713 8.83763957 12.16228375
7.54638465 6.06966901 8.42733008
6.57053495 5.63009094 15.19925022
5.05150353 6.64868245 7.82850569
4.18359556 5.71362656 15.88913800
5.43823337 3.33221727 16.21021763
5.27349999 2.61030016 13.63212679
8.08776358 7.59000198 16.37424653
1.18698105 3.56316642 15.76038861
1.77733951 6.31530549 14.81633041
6.31844803 5.07156085 17.82619855
4.01424990 6.23805827 18.43997519
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.99590675 2.20448840 13.10308010
0.77721417 0.13738254 14.49991968
7.49605436 8.35667699 16.28449790
1.45145115 2.62157482 15.80312796
1.21334538 5.96073891 15.52688047
7.28568609 5.21094272 17.83252520
4.90537225 6.02257072 18.72884832
3.99070850 6.33989937 17.46525368
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1354
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237958E+04 (-0.2386793E+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 = 46094.05562631
-Hartree energ DENC = -76196.79317866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26287188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01496199
eigenvalues EBANDS = -1932.64218490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.95801302 eV
energy without entropy = 4237.94305103 energy(sigma->0) = 4237.95302569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666583E+04 (-0.4570374E+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 = 46094.05562631
-Hartree energ DENC = -76196.79317866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26287188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01931888
eigenvalues EBANDS = -6599.22978486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.62523004 eV
energy without entropy = -428.64454892 energy(sigma->0) = -428.63166967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141162E+03 (-0.5118735E+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 = 46094.05562631
-Hartree energ DENC = -76196.79317866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26287188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01483709
eigenvalues EBANDS = -7113.34154140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74146837 eV
energy without entropy = -942.75630546 energy(sigma->0) = -942.74641407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231748E+02 (-0.1227088E+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 = 46094.05562631
-Hartree energ DENC = -76196.79317866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26287188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01458746
eigenvalues EBANDS = -7125.65876995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05894656 eV
energy without entropy = -955.07353402 energy(sigma->0) = -955.06380905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4054271E+00 (-0.4048586E+00)
number of electron 559.9999781 magnetization
augmentation part 51.9035536 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -76196.79317866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26287188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01448849
eigenvalues EBANDS = -7126.06409810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46437368 eV
energy without entropy = -955.47886217 energy(sigma->0) = -955.46920318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081880E+03 (-0.4706801E+02)
number of electron 559.9999821 magnetization
augmentation part 42.2611154 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77499.86515443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.20563968
PAW double counting = 45916.35661439 -45519.74404166
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5775.01383957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.27638841 eV
energy without entropy = -847.28798428 energy(sigma->0) = -847.28025370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4655487E+00 (-0.1447404E+01)
number of electron 559.9999824 magnetization
augmentation part 41.5785415 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.2778 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77706.94507739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.36813237
PAW double counting = 65595.62702156 -65198.70028507
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5578.94502435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81083969 eV
energy without entropy = -846.82243558 energy(sigma->0) = -846.81470498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3306911E+00 (-0.9667201E-01)
number of electron 559.9999823 magnetization
augmentation part 41.7918692 magnetization
Broyden mixing:
rms(total) = 0.59451E+00 rms(broyden)= 0.59449E+00
rms(prec ) = 0.61175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0860 1.0860 2.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77802.29445628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.30668943
PAW double counting = 75605.94990380 -75209.08362008
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5487.14305866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48014859 eV
energy without entropy = -846.49174448 energy(sigma->0) = -846.48401389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4596365E-01 (-0.4085814E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7164375 magnetization
Broyden mixing:
rms(total) = 0.85466E-01 rms(broyden)= 0.85421E-01
rms(prec ) = 0.96102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.5204 1.0379 1.0379 1.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77925.31179332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21034510
PAW double counting = 83457.23583666 -83060.94793369
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5369.40503290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43418494 eV
energy without entropy = -846.44578084 energy(sigma->0) = -846.43805024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5890314E-02 (-0.7438161E-02)
number of electron 559.9999824 magnetization
augmentation part 41.6730435 magnetization
Broyden mixing:
rms(total) = 0.60117E-01 rms(broyden)= 0.60087E-01
rms(prec ) = 0.68273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.5532 1.6546 1.0265 1.0265 0.6371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77948.42046398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76782136
PAW double counting = 83029.50786030 -82633.18261506
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5346.89707107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44007525 eV
energy without entropy = -846.45167115 energy(sigma->0) = -846.44394055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6528624E-03 (-0.6537753E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6866577 magnetization
Broyden mixing:
rms(total) = 0.34765E-01 rms(broyden)= 0.34762E-01
rms(prec ) = 0.43550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.5082 2.2096 1.0339 1.0339 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77958.62023589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86690401
PAW double counting = 82825.39421946 -82428.99000441
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5336.87469877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43942239 eV
energy without entropy = -846.45101829 energy(sigma->0) = -846.44328769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5260389E-03 (-0.7256025E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6870931 magnetization
Broyden mixing:
rms(total) = 0.12073E-01 rms(broyden)= 0.12060E-01
rms(prec ) = 0.21261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.9177 2.5224 1.1396 1.1396 0.8954 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77975.46873063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00816334
PAW double counting = 82501.41935272 -82104.94947085
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5320.23365621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43994843 eV
energy without entropy = -846.45154433 energy(sigma->0) = -846.44381373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3059297E-02 (-0.4406018E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6922291 magnetization
Broyden mixing:
rms(total) = 0.13770E-01 rms(broyden)= 0.13764E-01
rms(prec ) = 0.18012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
3.1117 2.5432 1.1362 1.1362 1.1386 1.1386 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77987.96443075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07792708
PAW double counting = 82393.96728701 -81997.44722358
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5307.86096069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44300772 eV
energy without entropy = -846.45460363 energy(sigma->0) = -846.44687302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4111116E-02 (-0.3132963E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6922041 magnetization
Broyden mixing:
rms(total) = 0.97610E-02 rms(broyden)= 0.97523E-02
rms(prec ) = 0.12650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
3.4361 2.4718 2.0656 1.1262 1.1262 1.0221 0.9215 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -77995.45239306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10389909
PAW double counting = 82439.09556242 -82042.57187291
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5300.40670757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44711884 eV
energy without entropy = -846.45871474 energy(sigma->0) = -846.45098414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4629297E-02 (-0.1136055E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6899526 magnetization
Broyden mixing:
rms(total) = 0.34568E-02 rms(broyden)= 0.34509E-02
rms(prec ) = 0.55517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
4.7559 2.7501 2.5005 1.0844 1.0844 1.0720 1.0720 0.8988 0.8988 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78003.58002376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13847396
PAW double counting = 82532.21392555 -82135.69828416
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5292.31023294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45174814 eV
energy without entropy = -846.46334404 energy(sigma->0) = -846.45561344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2587331E-02 (-0.4790670E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6886420 magnetization
Broyden mixing:
rms(total) = 0.37708E-02 rms(broyden)= 0.37694E-02
rms(prec ) = 0.44616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
5.3299 2.8187 2.4737 1.0320 1.0320 1.2203 1.0197 1.0197 1.1074 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78008.36470262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14534883
PAW double counting = 82559.19825144 -82162.68711343
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5287.53051289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45433547 eV
energy without entropy = -846.46593137 energy(sigma->0) = -846.45820077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1101119E-02 (-0.2329283E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6885817 magnetization
Broyden mixing:
rms(total) = 0.26000E-02 rms(broyden)= 0.25981E-02
rms(prec ) = 0.30680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
5.6009 2.7923 2.4637 1.2322 1.2322 1.0070 1.0070 1.2538 1.0472 1.0472
0.8417 0.8417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78009.60550934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14052562
PAW double counting = 82542.12585827 -82145.61550783
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5286.28519651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45543659 eV
energy without entropy = -846.46703249 energy(sigma->0) = -846.45930189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6510137E-03 (-0.3132628E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6889526 magnetization
Broyden mixing:
rms(total) = 0.13884E-02 rms(broyden)= 0.13881E-02
rms(prec ) = 0.17908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8517
6.7740 3.1224 2.4959 2.4959 0.9712 0.9712 1.1947 1.1947 1.0316 1.0316
0.9514 0.9514 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78010.22720879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13687000
PAW double counting = 82531.62811048 -82135.11779574
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.66045676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45608760 eV
energy without entropy = -846.46768350 energy(sigma->0) = -846.45995290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6183395E-03 (-0.4212559E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6892728 magnetization
Broyden mixing:
rms(total) = 0.71663E-03 rms(broyden)= 0.71585E-03
rms(prec ) = 0.88050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
7.0593 3.3681 2.5773 2.4696 0.9853 0.9853 1.1963 1.1963 1.0272 1.0272
1.0918 1.0918 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78011.00969431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13395919
PAW double counting = 82525.00019091 -82128.49081796
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.87473698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45670594 eV
energy without entropy = -846.46830184 energy(sigma->0) = -846.46057124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1058251E-03 (-0.3211807E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6890268 magnetization
Broyden mixing:
rms(total) = 0.63547E-03 rms(broyden)= 0.63431E-03
rms(prec ) = 0.72121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
7.3131 3.5441 2.7874 2.4761 1.2575 1.2575 0.9826 0.9826 1.2115 0.9205
0.9205 1.0113 1.0113 0.8468 0.6723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78011.17343326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13653580
PAW double counting = 82526.72058132 -82130.21142814
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.71346069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45681176 eV
energy without entropy = -846.46840767 energy(sigma->0) = -846.46067707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4729386E-04 (-0.3297471E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6891308 magnetization
Broyden mixing:
rms(total) = 0.55572E-03 rms(broyden)= 0.55568E-03
rms(prec ) = 0.60585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
7.4313 3.7655 2.8080 2.4544 1.7098 0.9690 0.9690 1.2344 1.2344 0.9588
0.9588 1.0581 1.0581 0.8563 0.8640 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78011.23624868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13674245
PAW double counting = 82525.74805535 -82129.23787397
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.65192741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45685906 eV
energy without entropy = -846.46845496 energy(sigma->0) = -846.46072436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2462648E-04 (-0.2184946E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6891677 magnetization
Broyden mixing:
rms(total) = 0.25383E-03 rms(broyden)= 0.25372E-03
rms(prec ) = 0.28873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
7.8042 4.6331 2.9320 2.5007 2.2496 0.9841 0.9841 1.1648 1.1648 1.1267
1.0534 1.0534 0.9887 0.8481 0.8481 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78011.28820015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13724631
PAW double counting = 82527.86116052 -82131.35034472
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.60113885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45688369 eV
energy without entropy = -846.46847959 energy(sigma->0) = -846.46074899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9312156E-05 (-0.1577833E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6891677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.05562631
-Hartree energ DENC = -78011.34545937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13801202
PAW double counting = 82528.46358977 -82131.95252016
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.54490847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45689300 eV
energy without entropy = -846.46848890 energy(sigma->0) = -846.46075830
--------------------------------------------------------------------------------------------------------
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 -90.3407 2 -90.3199 3 -90.2233 4 -89.9641 5 -90.1056
6 -90.2359 7 -90.4176 8 -90.2076 9 -90.2614 10 -90.2475
11 -89.9379 12 -90.4765 13 -90.2237 14 -90.3555 15 -90.4755
16 -90.3017 17 -91.2152 18 -89.9777 19 -90.4227 20 -90.2074
21 -90.5003 22 -90.2627 23 -90.1918 24 -90.7088 25 -89.9582
26 -90.5944 27 -90.2018 28 -91.2389 29 -90.8243 30 -90.5939
31 -90.7030 32 -75.4509 33 -76.3624 34 -76.1693 35 -76.0431
36 -76.4625 37 -76.1541 38 -76.1609 39 -75.9381 40 -76.0733
41 -76.2920 42 -76.0826 43 -75.7713 44 -76.2197 45 -76.3516
46 -76.2228 47 -76.7822 48 -75.4780 49 -76.0168 50 -76.1204
51 -76.1682 52 -76.4331 53 -76.2247 54 -76.1769 55 -76.2132
56 -76.0620 57 -76.3417 58 -76.0632 59 -76.3668 60 -76.1440
61 -76.0944 62 -76.5820 63 -75.4803 64 -76.5266 65 -76.1510
66 -76.9611 67 -76.5141 68 -76.4519 69 -76.1350 70 -76.6527
71 -76.0844 72 -76.4026 73 -76.0687 74 -76.5805 75 -76.2939
76 -76.7777 77 -76.3099 78 -76.3599 79 -75.5032 80 -76.1341
81 -76.1058 82 -76.5601 83 -76.4992 84 -76.2612 85 -76.1785
86 -76.9795 87 -76.0611 88 -76.5755 89 -76.0517 90 -76.5286
91 -76.2001 92 -76.2831 93 -76.2087 94 -76.3298 95 -76.5190
96 -76.5206 97 -76.3983 98 -76.3703 99 -76.0270 100 -76.2944
101 -74.5440 102 -38.9380 103 -40.6701 104 -38.9738 105 -40.6283
106 -38.9512 107 -40.7165 108 -38.9785 109 -40.7000 110 -40.4754
111 -40.3678 112 -40.6346 113 -40.2466 114 -40.0983 115 -40.4750
116 -38.8142 117 -38.6456
E-fermi : -1.1852 XC(G=0): -6.1374 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4679 2.00000
2 -21.8928 2.00000
3 -21.8763 2.00000
4 -21.7563 2.00000
5 -21.6542 2.00000
6 -21.6381 2.00000
7 -21.5874 2.00000
8 -21.5026 2.00000
9 -21.4703 2.00000
10 -21.4297 2.00000
11 -21.4021 2.00000
12 -21.3782 2.00000
13 -21.3170 2.00000
14 -21.2355 2.00000
15 -21.1468 2.00000
16 -21.1163 2.00000
17 -21.1133 2.00000
18 -21.1023 2.00000
19 -21.0438 2.00000
20 -21.0354 2.00000
21 -20.9783 2.00000
22 -20.9089 2.00000
23 -20.8943 2.00000
24 -20.7969 2.00000
25 -20.7876 2.00000
26 -20.7216 2.00000
27 -20.6592 2.00000
28 -20.5995 2.00000
29 -20.5616 2.00000
30 -20.5316 2.00000
31 -20.4380 2.00000
32 -20.4349 2.00000
33 -20.3939 2.00000
34 -20.3868 2.00000
35 -20.3537 2.00000
36 -20.3441 2.00000
37 -20.3191 2.00000
38 -20.2775 2.00000
39 -20.2098 2.00000
40 -20.1780 2.00000
41 -20.1643 2.00000
42 -20.1505 2.00000
43 -20.1333 2.00000
44 -20.0978 2.00000
45 -20.0707 2.00000
46 -20.0283 2.00000
47 -20.0180 2.00000
48 -20.0063 2.00000
49 -19.9778 2.00000
50 -19.9573 2.00000
51 -19.9282 2.00000
52 -19.9208 2.00000
53 -19.9067 2.00000
54 -19.8837 2.00000
55 -19.8763 2.00000
56 -19.8322 2.00000
57 -19.8249 2.00000
58 -19.7983 2.00000
59 -19.7863 2.00000
60 -19.7681 2.00000
61 -19.7540 2.00000
62 -19.7103 2.00000
63 -19.7076 2.00000
64 -19.6947 2.00000
65 -19.6740 2.00000
66 -19.6652 2.00000
67 -19.5874 2.00000
68 -19.5641 2.00000
69 -19.5579 2.00000
70 -19.2147 2.00000
71 -11.7448 2.00000
72 -11.3191 2.00000
73 -11.2017 2.00000
74 -11.0149 2.00000
75 -10.9624 2.00000
76 -10.9377 2.00000
77 -10.8985 2.00000
78 -10.8039 2.00000
79 -10.7872 2.00000
80 -10.7667 2.00000
81 -10.5245 2.00000
82 -10.1353 2.00000
83 -10.0202 2.00000
84 -9.9987 2.00000
85 -9.9852 2.00000
86 -9.9712 2.00000
87 -9.9594 2.00000
88 -9.8983 2.00000
89 -9.8852 2.00000
90 -9.7381 2.00000
91 -9.6712 2.00000
92 -9.5055 2.00000
93 -9.1915 2.00000
94 -9.1030 2.00000
95 -8.9741 2.00000
96 -8.9453 2.00000
97 -8.8842 2.00000
98 -8.8471 2.00000
99 -8.7893 2.00000
100 -8.7548 2.00000
101 -8.7286 2.00000
102 -8.6362 2.00000
103 -8.6091 2.00000
104 -8.5516 2.00000
105 -8.4826 2.00000
106 -8.4021 2.00000
107 -8.3855 2.00000
108 -8.3107 2.00000
109 -8.1902 2.00000
110 -8.1382 2.00000
111 -8.1359 2.00000
112 -8.0745 2.00000
113 -8.0432 2.00000
114 -8.0166 2.00000
115 -8.0075 2.00000
116 -7.9726 2.00000
117 -7.9710 2.00000
118 -7.9351 2.00000
119 -7.9240 2.00000
120 -7.9028 2.00000
121 -7.8930 2.00000
122 -7.8663 2.00000
123 -7.8434 2.00000
124 -7.8025 2.00000
125 -7.7743 2.00000
126 -7.7477 2.00000
127 -7.7169 2.00000
128 -7.6973 2.00000
129 -7.6548 2.00000
130 -7.6244 2.00000
131 -7.5678 2.00000
132 -7.5499 2.00000
133 -7.4999 2.00000
134 -7.4938 2.00000
135 -7.4394 2.00000
136 -7.4014 2.00000
137 -7.3789 2.00000
138 -7.2937 2.00000
139 -7.2108 2.00000
140 -7.1129 2.00000
141 -6.9702 2.00000
142 -6.6554 2.00000
143 -6.2975 2.00000
144 -6.0167 2.00000
145 -5.9373 2.00000
146 -5.8344 2.00000
147 -5.7642 2.00000
148 -5.7515 2.00000
149 -5.7157 2.00000
150 -5.6817 2.00000
151 -5.6524 2.00000
152 -5.6336 2.00000
153 -5.5821 2.00000
154 -5.5403 2.00000
155 -5.5180 2.00000
156 -5.4883 2.00000
157 -5.4726 2.00000
158 -5.4649 2.00000
159 -5.4139 2.00000
160 -5.4081 2.00000
161 -5.3927 2.00000
162 -5.3717 2.00000
163 -5.3645 2.00000
164 -5.3272 2.00000
165 -5.2618 2.00000
166 -5.2494 2.00000
167 -5.2260 2.00000
168 -5.1822 2.00000
169 -5.1156 2.00000
170 -5.0838 2.00000
171 -5.0704 2.00000
172 -5.0565 2.00000
173 -5.0378 2.00000
174 -5.0212 2.00000
175 -4.9916 2.00000
176 -4.9510 2.00000
177 -4.9283 2.00000
178 -4.9174 2.00000
179 -4.8902 2.00000
180 -4.8723 2.00000
181 -4.8507 2.00000
182 -4.8305 2.00000
183 -4.8194 2.00000
184 -4.7859 2.00000
185 -4.7586 2.00000
186 -4.7389 2.00000
187 -4.7256 2.00000
188 -4.7221 2.00000
189 -4.7030 2.00000
190 -4.6703 2.00000
191 -4.6465 2.00000
192 -4.6245 2.00000
193 -4.6073 2.00000
194 -4.5967 2.00000
195 -4.5518 2.00000
196 -4.5280 2.00000
197 -4.5173 2.00000
198 -4.4780 2.00000
199 -4.4587 2.00000
200 -4.4371 2.00000
201 -4.4176 2.00000
202 -4.3923 2.00000
203 -4.3696 2.00000
204 -4.3454 2.00000
205 -4.3385 2.00000
206 -4.3093 2.00000
207 -4.3007 2.00000
208 -4.2624 2.00000
209 -4.2588 2.00000
210 -4.2307 2.00000
211 -4.1856 2.00000
212 -4.1579 2.00000
213 -4.1400 2.00000
214 -4.1078 2.00000
215 -4.0912 2.00000
216 -4.0440 2.00000
217 -4.0409 2.00000
218 -3.9954 2.00000
219 -3.9715 2.00000
220 -3.9468 2.00000
221 -3.9258 2.00000
222 -3.9176 2.00000
223 -3.8782 2.00000
224 -3.8560 2.00000
225 -3.8463 2.00000
226 -3.8398 2.00000
227 -3.8091 2.00000
228 -3.7993 2.00000
229 -3.7599 2.00000
230 -3.7537 2.00000
231 -3.7268 2.00000
232 -3.7158 2.00000
233 -3.6805 2.00000
234 -3.6575 2.00000
235 -3.6277 2.00000
236 -3.6182 2.00000
237 -3.5879 2.00000
238 -3.5686 2.00000
239 -3.5335 2.00000
240 -3.5149 2.00000
241 -3.4903 2.00000
242 -3.4696 2.00000
243 -3.4313 2.00000
244 -3.4184 2.00000
245 -3.4078 2.00000
246 -3.3885 2.00000
247 -3.3603 2.00000
248 -3.3290 2.00000
249 -3.3253 2.00000
250 -3.2961 2.00000
251 -3.2610 2.00000
252 -3.2461 2.00000
253 -3.2281 2.00000
254 -3.2137 2.00000
255 -3.1838 2.00000
256 -3.1675 2.00000
257 -3.1517 2.00000
258 -3.1236 2.00000
259 -3.0985 2.00000
260 -3.0921 2.00000
261 -3.0720 2.00000
262 -3.0489 2.00000
263 -3.0237 2.00000
264 -3.0008 2.00000
265 -2.9933 2.00000
266 -2.9723 2.00000
267 -2.9563 2.00000
268 -2.8892 2.00000
269 -2.8602 2.00000
270 -2.8249 2.00000
271 -2.7639 2.00000
272 -2.7453 2.00000
273 -2.7118 2.00000
274 -2.6772 2.00000
275 -2.5719 2.00000
276 -2.5309 2.00000
277 -2.5144 2.00000
278 -2.5016 2.00000
279 -2.4371 2.00000
280 -1.3536 2.00007
281 2.5130 -0.00000
282 3.1216 -0.00000
283 3.6153 -0.00000
284 4.0018 -0.00000
285 4.3416 0.00000
286 4.4566 0.00000
287 4.4908 0.00000
288 4.5379 0.00000
289 4.6015 0.00000
290 4.8283 0.00000
291 4.8601 0.00000
292 5.0030 0.00000
293 5.1494 0.00000
294 5.1762 0.00000
295 5.2219 0.00000
296 5.2792 0.00000
297 5.3467 0.00000
298 5.3850 0.00000
299 5.4563 0.00000
300 5.5130 0.00000
301 5.6072 0.00000
302 5.6490 0.00000
303 5.7160 0.00000
304 5.7475 0.00000
305 5.8290 0.00000
306 5.8729 0.00000
307 5.9519 0.00000
308 6.0169 0.00000
309 6.0589 0.00000
310 6.1006 0.00000
311 6.1965 0.00000
312 6.2091 0.00000
313 6.2252 0.00000
314 6.2406 0.00000
315 6.3123 0.00000
316 6.3327 0.00000
317 6.3610 0.00000
318 6.4101 0.00000
319 6.4156 0.00000
320 6.4554 0.00000
321 6.5204 0.00000
322 6.5594 0.00000
323 6.5953 0.00000
324 6.6095 0.00000
325 6.6210 0.00000
326 6.6444 0.00000
327 6.6555 0.00000
328 6.7509 0.00000
329 6.7533 0.00000
330 6.7852 0.00000
331 6.8024 0.00000
332 6.8190 0.00000
333 6.8679 0.00000
334 6.8809 0.00000
335 6.9032 0.00000
336 6.9268 0.00000
337 6.9742 0.00000
338 7.0071 0.00000
339 7.0657 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4510 2.00000
2 -21.9563 2.00000
3 -21.8216 2.00000
4 -21.7225 2.00000
5 -21.7124 2.00000
6 -21.6195 2.00000
7 -21.5665 2.00000
8 -21.5220 2.00000
9 -21.4508 2.00000
10 -21.3988 2.00000
11 -21.3516 2.00000
12 -21.3341 2.00000
13 -21.3131 2.00000
14 -21.3033 2.00000
15 -21.2760 2.00000
16 -21.2550 2.00000
17 -21.2147 2.00000
18 -21.1883 2.00000
19 -20.9896 2.00000
20 -20.9705 2.00000
21 -20.8757 2.00000
22 -20.8407 2.00000
23 -20.8018 2.00000
24 -20.7953 2.00000
25 -20.7126 2.00000
26 -20.6969 2.00000
27 -20.6661 2.00000
28 -20.6293 2.00000
29 -20.6099 2.00000
30 -20.5338 2.00000
31 -20.4847 2.00000
32 -20.4395 2.00000
33 -20.3925 2.00000
34 -20.3538 2.00000
35 -20.3355 2.00000
36 -20.3142 2.00000
37 -20.2586 2.00000
38 -20.2517 2.00000
39 -20.2208 2.00000
40 -20.2158 2.00000
41 -20.1799 2.00000
42 -20.1483 2.00000
43 -20.0946 2.00000
44 -20.0745 2.00000
45 -20.0509 2.00000
46 -20.0363 2.00000
47 -20.0213 2.00000
48 -20.0092 2.00000
49 -19.9922 2.00000
50 -19.9813 2.00000
51 -19.9372 2.00000
52 -19.9272 2.00000
53 -19.9080 2.00000
54 -19.8935 2.00000
55 -19.8769 2.00000
56 -19.8429 2.00000
57 -19.8346 2.00000
58 -19.7898 2.00000
59 -19.7771 2.00000
60 -19.7677 2.00000
61 -19.7642 2.00000
62 -19.7508 2.00000
63 -19.7418 2.00000
64 -19.7113 2.00000
65 -19.6802 2.00000
66 -19.6612 2.00000
67 -19.5778 2.00000
68 -19.5634 2.00000
69 -19.5569 2.00000
70 -19.2153 2.00000
71 -11.5318 2.00000
72 -11.4089 2.00000
73 -11.2429 2.00000
74 -11.1071 2.00000
75 -11.0068 2.00000
76 -10.9446 2.00000
77 -10.7220 2.00000
78 -10.6762 2.00000
79 -10.6264 2.00000
80 -10.6018 2.00000
81 -10.5866 2.00000
82 -10.5356 2.00000
83 -10.4445 2.00000
84 -10.3795 2.00000
85 -10.0587 2.00000
86 -9.9658 2.00000
87 -9.8970 2.00000
88 -9.7905 2.00000
89 -9.6115 2.00000
90 -9.3471 2.00000
91 -9.2910 2.00000
92 -9.2407 2.00000
93 -9.2043 2.00000
94 -9.1904 2.00000
95 -9.1829 2.00000
96 -9.1295 2.00000
97 -9.0948 2.00000
98 -8.9752 2.00000
99 -8.7969 2.00000
100 -8.7548 2.00000
101 -8.7092 2.00000
102 -8.6898 2.00000
103 -8.6212 2.00000
104 -8.5665 2.00000
105 -8.5051 2.00000
106 -8.3893 2.00000
107 -8.3266 2.00000
108 -8.2737 2.00000
109 -8.2028 2.00000
110 -8.1348 2.00000
111 -8.0905 2.00000
112 -8.0538 2.00000
113 -8.0425 2.00000
114 -8.0265 2.00000
115 -7.9922 2.00000
116 -7.9818 2.00000
117 -7.9403 2.00000
118 -7.9295 2.00000
119 -7.8935 2.00000
120 -7.8779 2.00000
121 -7.8546 2.00000
122 -7.8316 2.00000
123 -7.8197 2.00000
124 -7.8008 2.00000
125 -7.7636 2.00000
126 -7.7547 2.00000
127 -7.7403 2.00000
128 -7.7106 2.00000
129 -7.6852 2.00000
130 -7.6568 2.00000
131 -7.5859 2.00000
132 -7.5685 2.00000
133 -7.5293 2.00000
134 -7.4801 2.00000
135 -7.4495 2.00000
136 -7.4339 2.00000
137 -7.3938 2.00000
138 -7.3490 2.00000
139 -7.1903 2.00000
140 -7.0770 2.00000
141 -6.9515 2.00000
142 -6.6987 2.00000
143 -6.2187 2.00000
144 -6.0498 2.00000
145 -5.9426 2.00000
146 -5.8421 2.00000
147 -5.7877 2.00000
148 -5.7378 2.00000
149 -5.7162 2.00000
150 -5.6919 2.00000
151 -5.6731 2.00000
152 -5.6301 2.00000
153 -5.5897 2.00000
154 -5.5517 2.00000
155 -5.5339 2.00000
156 -5.4724 2.00000
157 -5.4271 2.00000
158 -5.4022 2.00000
159 -5.3746 2.00000
160 -5.3697 2.00000
161 -5.3513 2.00000
162 -5.3229 2.00000
163 -5.3020 2.00000
164 -5.2681 2.00000
165 -5.2624 2.00000
166 -5.2319 2.00000
167 -5.2064 2.00000
168 -5.1831 2.00000
169 -5.1612 2.00000
170 -5.1403 2.00000
171 -5.1158 2.00000
172 -5.0896 2.00000
173 -5.0633 2.00000
174 -5.0591 2.00000
175 -5.0261 2.00000
176 -5.0049 2.00000
177 -4.9998 2.00000
178 -4.9703 2.00000
179 -4.9396 2.00000
180 -4.8934 2.00000
181 -4.8595 2.00000
182 -4.8411 2.00000
183 -4.8000 2.00000
184 -4.7844 2.00000
185 -4.7589 2.00000
186 -4.7313 2.00000
187 -4.7082 2.00000
188 -4.6971 2.00000
189 -4.6739 2.00000
190 -4.6435 2.00000
191 -4.6361 2.00000
192 -4.6002 2.00000
193 -4.5492 2.00000
194 -4.5388 2.00000
195 -4.5263 2.00000
196 -4.5150 2.00000
197 -4.4886 2.00000
198 -4.4777 2.00000
199 -4.4553 2.00000
200 -4.4356 2.00000
201 -4.4043 2.00000
202 -4.3788 2.00000
203 -4.3640 2.00000
204 -4.3380 2.00000
205 -4.3088 2.00000
206 -4.2985 2.00000
207 -4.2790 2.00000
208 -4.2530 2.00000
209 -4.2460 2.00000
210 -4.2248 2.00000
211 -4.1771 2.00000
212 -4.1587 2.00000
213 -4.1457 2.00000
214 -4.1164 2.00000
215 -4.0926 2.00000
216 -4.0863 2.00000
217 -4.0754 2.00000
218 -4.0631 2.00000
219 -3.9813 2.00000
220 -3.9606 2.00000
221 -3.9301 2.00000
222 -3.8919 2.00000
223 -3.8878 2.00000
224 -3.8690 2.00000
225 -3.8482 2.00000
226 -3.8387 2.00000
227 -3.8265 2.00000
228 -3.8104 2.00000
229 -3.7948 2.00000
230 -3.7579 2.00000
231 -3.7364 2.00000
232 -3.7167 2.00000
233 -3.6945 2.00000
234 -3.6796 2.00000
235 -3.6670 2.00000
236 -3.6261 2.00000
237 -3.6186 2.00000
238 -3.5856 2.00000
239 -3.5578 2.00000
240 -3.5187 2.00000
241 -3.5085 2.00000
242 -3.4417 2.00000
243 -3.4362 2.00000
244 -3.3922 2.00000
245 -3.3793 2.00000
246 -3.3710 2.00000
247 -3.3484 2.00000
248 -3.3152 2.00000
249 -3.3120 2.00000
250 -3.2901 2.00000
251 -3.2665 2.00000
252 -3.2526 2.00000
253 -3.2192 2.00000
254 -3.1959 2.00000
255 -3.1798 2.00000
256 -3.1527 2.00000
257 -3.1264 2.00000
258 -3.0983 2.00000
259 -3.0948 2.00000
260 -3.0782 2.00000
261 -3.0770 2.00000
262 -3.0456 2.00000
263 -3.0277 2.00000
264 -3.0092 2.00000
265 -2.9992 2.00000
266 -2.9490 2.00000
267 -2.9401 2.00000
268 -2.8983 2.00000
269 -2.8932 2.00000
270 -2.8211 2.00000
271 -2.8053 2.00000
272 -2.7579 2.00000
273 -2.6798 2.00000
274 -2.6438 2.00000
275 -2.5964 2.00000
276 -2.5394 2.00000
277 -2.5254 2.00000
278 -2.5059 2.00000
279 -2.4779 2.00000
280 -1.3532 1.99910
281 2.7843 -0.00000
282 3.5591 -0.00000
283 3.6510 -0.00000
284 3.7174 -0.00000
285 3.9684 -0.00000
286 4.1794 0.00000
287 4.3373 0.00000
288 4.6949 0.00000
289 4.7455 0.00000
290 4.7576 0.00000
291 4.8074 0.00000
292 4.8216 0.00000
293 4.9077 0.00000
294 5.1118 0.00000
295 5.1854 0.00000
296 5.2932 0.00000
297 5.3692 0.00000
298 5.4762 0.00000
299 5.5332 0.00000
300 5.6111 0.00000
301 5.6628 0.00000
302 5.7368 0.00000
303 5.7549 0.00000
304 5.7913 0.00000
305 5.8374 0.00000
306 5.9061 0.00000
307 5.9673 0.00000
308 6.0000 0.00000
309 6.0656 0.00000
310 6.1141 0.00000
311 6.1343 0.00000
312 6.1699 0.00000
313 6.2338 0.00000
314 6.2945 0.00000
315 6.3493 0.00000
316 6.3714 0.00000
317 6.4023 0.00000
318 6.4331 0.00000
319 6.5086 0.00000
320 6.5372 0.00000
321 6.5459 0.00000
322 6.5740 0.00000
323 6.6009 0.00000
324 6.6231 0.00000
325 6.6355 0.00000
326 6.6728 0.00000
327 6.7210 0.00000
328 6.7528 0.00000
329 6.7612 0.00000
330 6.7820 0.00000
331 6.8161 0.00000
332 6.8362 0.00000
333 6.8638 0.00000
334 6.8854 0.00000
335 6.8998 0.00000
336 6.9371 0.00000
337 6.9407 0.00000
338 6.9767 0.00000
339 6.9820 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4555 2.00000
2 -21.9027 2.00000
3 -21.8365 2.00000
4 -21.7696 2.00000
5 -21.7362 2.00000
6 -21.5885 2.00000
7 -21.5661 2.00000
8 -21.5046 2.00000
9 -21.4596 2.00000
10 -21.3896 2.00000
11 -21.3803 2.00000
12 -21.3468 2.00000
13 -21.3075 2.00000
14 -21.3038 2.00000
15 -21.2752 2.00000
16 -21.2402 2.00000
17 -21.2181 2.00000
18 -21.0984 2.00000
19 -21.0304 2.00000
20 -20.9880 2.00000
21 -20.9018 2.00000
22 -20.8805 2.00000
23 -20.8111 2.00000
24 -20.7749 2.00000
25 -20.7217 2.00000
26 -20.7101 2.00000
27 -20.6511 2.00000
28 -20.5943 2.00000
29 -20.5902 2.00000
30 -20.5567 2.00000
31 -20.5008 2.00000
32 -20.4313 2.00000
33 -20.3946 2.00000
34 -20.3818 2.00000
35 -20.3502 2.00000
36 -20.2901 2.00000
37 -20.2568 2.00000
38 -20.2471 2.00000
39 -20.2264 2.00000
40 -20.2187 2.00000
41 -20.1794 2.00000
42 -20.1411 2.00000
43 -20.0956 2.00000
44 -20.0660 2.00000
45 -20.0593 2.00000
46 -20.0349 2.00000
47 -20.0200 2.00000
48 -19.9797 2.00000
49 -19.9652 2.00000
50 -19.9407 2.00000
51 -19.9199 2.00000
52 -19.9103 2.00000
53 -19.9058 2.00000
54 -19.8881 2.00000
55 -19.8694 2.00000
56 -19.8630 2.00000
57 -19.8475 2.00000
58 -19.8107 2.00000
59 -19.8037 2.00000
60 -19.7903 2.00000
61 -19.7869 2.00000
62 -19.7686 2.00000
63 -19.7013 2.00000
64 -19.6791 2.00000
65 -19.6606 2.00000
66 -19.6402 2.00000
67 -19.6299 2.00000
68 -19.6030 2.00000
69 -19.5510 2.00000
70 -19.2147 2.00000
71 -11.5647 2.00000
72 -11.4658 2.00000
73 -11.2432 2.00000
74 -11.0789 2.00000
75 -10.9102 2.00000
76 -10.9069 2.00000
77 -10.7700 2.00000
78 -10.6878 2.00000
79 -10.6228 2.00000
80 -10.5514 2.00000
81 -10.5377 2.00000
82 -10.5131 2.00000
83 -10.4918 2.00000
84 -10.4737 2.00000
85 -9.9983 2.00000
86 -9.9582 2.00000
87 -9.9310 2.00000
88 -9.8705 2.00000
89 -9.4511 2.00000
90 -9.3613 2.00000
91 -9.3214 2.00000
92 -9.2903 2.00000
93 -9.2360 2.00000
94 -9.2153 2.00000
95 -9.1456 2.00000
96 -9.1261 2.00000
97 -9.1117 2.00000
98 -8.9019 2.00000
99 -8.8550 2.00000
100 -8.7049 2.00000
101 -8.6076 2.00000
102 -8.5783 2.00000
103 -8.5031 2.00000
104 -8.4567 2.00000
105 -8.4410 2.00000
106 -8.4107 2.00000
107 -8.3944 2.00000
108 -8.3787 2.00000
109 -8.3547 2.00000
110 -8.3050 2.00000
111 -8.1793 2.00000
112 -8.1671 2.00000
113 -8.0881 2.00000
114 -8.0537 2.00000
115 -8.0314 2.00000
116 -7.9780 2.00000
117 -7.9466 2.00000
118 -7.8916 2.00000
119 -7.8760 2.00000
120 -7.8627 2.00000
121 -7.8465 2.00000
122 -7.8153 2.00000
123 -7.7948 2.00000
124 -7.7883 2.00000
125 -7.7692 2.00000
126 -7.7435 2.00000
127 -7.7183 2.00000
128 -7.6982 2.00000
129 -7.6481 2.00000
130 -7.6305 2.00000
131 -7.6122 2.00000
132 -7.5947 2.00000
133 -7.5340 2.00000
134 -7.5141 2.00000
135 -7.4216 2.00000
136 -7.3975 2.00000
137 -7.3848 2.00000
138 -7.3684 2.00000
139 -7.1913 2.00000
140 -7.1340 2.00000
141 -6.9771 2.00000
142 -6.6486 2.00000
143 -6.2490 2.00000
144 -6.0396 2.00000
145 -5.9600 2.00000
146 -5.8661 2.00000
147 -5.7655 2.00000
148 -5.6815 2.00000
149 -5.6683 2.00000
150 -5.6227 2.00000
151 -5.6216 2.00000
152 -5.5908 2.00000
153 -5.5686 2.00000
154 -5.5537 2.00000
155 -5.5306 2.00000
156 -5.4933 2.00000
157 -5.4753 2.00000
158 -5.4297 2.00000
159 -5.4192 2.00000
160 -5.3985 2.00000
161 -5.3746 2.00000
162 -5.3428 2.00000
163 -5.3124 2.00000
164 -5.2575 2.00000
165 -5.2244 2.00000
166 -5.1961 2.00000
167 -5.1849 2.00000
168 -5.1709 2.00000
169 -5.1516 2.00000
170 -5.1188 2.00000
171 -5.0969 2.00000
172 -5.0831 2.00000
173 -5.0551 2.00000
174 -5.0278 2.00000
175 -5.0123 2.00000
176 -4.9775 2.00000
177 -4.9461 2.00000
178 -4.9318 2.00000
179 -4.9222 2.00000
180 -4.8653 2.00000
181 -4.8422 2.00000
182 -4.8277 2.00000
183 -4.8203 2.00000
184 -4.7961 2.00000
185 -4.7838 2.00000
186 -4.7648 2.00000
187 -4.7453 2.00000
188 -4.7159 2.00000
189 -4.6991 2.00000
190 -4.6640 2.00000
191 -4.6560 2.00000
192 -4.6188 2.00000
193 -4.6062 2.00000
194 -4.5891 2.00000
195 -4.5630 2.00000
196 -4.5365 2.00000
197 -4.5075 2.00000
198 -4.4832 2.00000
199 -4.4609 2.00000
200 -4.4267 2.00000
201 -4.4005 2.00000
202 -4.3651 2.00000
203 -4.3521 2.00000
204 -4.3287 2.00000
205 -4.3050 2.00000
206 -4.2853 2.00000
207 -4.2556 2.00000
208 -4.2299 2.00000
209 -4.2194 2.00000
210 -4.1691 2.00000
211 -4.1533 2.00000
212 -4.1487 2.00000
213 -4.1368 2.00000
214 -4.1181 2.00000
215 -4.0923 2.00000
216 -4.0681 2.00000
217 -4.0446 2.00000
218 -4.0184 2.00000
219 -4.0122 2.00000
220 -3.9963 2.00000
221 -3.9915 2.00000
222 -3.9520 2.00000
223 -3.9354 2.00000
224 -3.9136 2.00000
225 -3.9084 2.00000
226 -3.8532 2.00000
227 -3.8159 2.00000
228 -3.8073 2.00000
229 -3.7450 2.00000
230 -3.7331 2.00000
231 -3.7133 2.00000
232 -3.7049 2.00000
233 -3.6971 2.00000
234 -3.6676 2.00000
235 -3.6197 2.00000
236 -3.6138 2.00000
237 -3.6071 2.00000
238 -3.5821 2.00000
239 -3.5199 2.00000
240 -3.4840 2.00000
241 -3.4640 2.00000
242 -3.4485 2.00000
243 -3.4430 2.00000
244 -3.4299 2.00000
245 -3.4164 2.00000
246 -3.3496 2.00000
247 -3.3412 2.00000
248 -3.3121 2.00000
249 -3.2949 2.00000
250 -3.2904 2.00000
251 -3.2573 2.00000
252 -3.2522 2.00000
253 -3.2339 2.00000
254 -3.2243 2.00000
255 -3.1848 2.00000
256 -3.1688 2.00000
257 -3.1534 2.00000
258 -3.1461 2.00000
259 -3.1207 2.00000
260 -3.1146 2.00000
261 -3.0879 2.00000
262 -3.0538 2.00000
263 -3.0100 2.00000
264 -2.9937 2.00000
265 -2.9695 2.00000
266 -2.9446 2.00000
267 -2.9251 2.00000
268 -2.9191 2.00000
269 -2.8975 2.00000
270 -2.8808 2.00000
271 -2.7837 2.00000
272 -2.7390 2.00000
273 -2.6932 2.00000
274 -2.6338 2.00000
275 -2.6248 2.00000
276 -2.5396 2.00000
277 -2.5267 2.00000
278 -2.4913 2.00000
279 -2.4596 2.00000
280 -1.3540 2.00091
281 2.9982 -0.00000
282 3.2416 -0.00000
283 3.6162 -0.00000
284 3.6559 -0.00000
285 4.0687 -0.00000
286 4.0891 -0.00000
287 4.3686 0.00000
288 4.6176 0.00000
289 4.7389 0.00000
290 4.7692 0.00000
291 4.8127 0.00000
292 4.8683 0.00000
293 5.0722 0.00000
294 5.1862 0.00000
295 5.2834 0.00000
296 5.3297 0.00000
297 5.4210 0.00000
298 5.4887 0.00000
299 5.5316 0.00000
300 5.5766 0.00000
301 5.6255 0.00000
302 5.6482 0.00000
303 5.6795 0.00000
304 5.7517 0.00000
305 5.8848 0.00000
306 5.9004 0.00000
307 5.9135 0.00000
308 5.9450 0.00000
309 6.0199 0.00000
310 6.0328 0.00000
311 6.1760 0.00000
312 6.2263 0.00000
313 6.2544 0.00000
314 6.3021 0.00000
315 6.3659 0.00000
316 6.4039 0.00000
317 6.4344 0.00000
318 6.4475 0.00000
319 6.4538 0.00000
320 6.4886 0.00000
321 6.5166 0.00000
322 6.5317 0.00000
323 6.5976 0.00000
324 6.6243 0.00000
325 6.6553 0.00000
326 6.6848 0.00000
327 6.6960 0.00000
328 6.7310 0.00000
329 6.7536 0.00000
330 6.7871 0.00000
331 6.8113 0.00000
332 6.8327 0.00000
333 6.8502 0.00000
334 6.8958 0.00000
335 6.9216 0.00000
336 6.9531 0.00000
337 6.9761 0.00000
338 7.0380 0.00000
339 7.0620 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4397 2.00000
2 -21.9288 2.00000
3 -21.8203 2.00000
4 -21.7428 2.00000
5 -21.6843 2.00000
6 -21.6504 2.00000
7 -21.5830 2.00000
8 -21.5137 2.00000
9 -21.4924 2.00000
10 -21.4536 2.00000
11 -21.4056 2.00000
12 -21.3746 2.00000
13 -21.3152 2.00000
14 -21.2868 2.00000
15 -21.2328 2.00000
16 -21.1956 2.00000
17 -21.1423 2.00000
18 -21.1046 2.00000
19 -21.0861 2.00000
20 -20.9773 2.00000
21 -20.9517 2.00000
22 -20.9218 2.00000
23 -20.8216 2.00000
24 -20.7678 2.00000
25 -20.7295 2.00000
26 -20.6821 2.00000
27 -20.6473 2.00000
28 -20.5679 2.00000
29 -20.5239 2.00000
30 -20.4953 2.00000
31 -20.4699 2.00000
32 -20.4245 2.00000
33 -20.4061 2.00000
34 -20.3959 2.00000
35 -20.3444 2.00000
36 -20.3175 2.00000
37 -20.2636 2.00000
38 -20.2178 2.00000
39 -20.1855 2.00000
40 -20.1382 2.00000
41 -20.1269 2.00000
42 -20.1119 2.00000
43 -20.1053 2.00000
44 -20.0885 2.00000
45 -20.0717 2.00000
46 -20.0648 2.00000
47 -20.0385 2.00000
48 -20.0173 2.00000
49 -19.9968 2.00000
50 -19.9581 2.00000
51 -19.9513 2.00000
52 -19.9123 2.00000
53 -19.9068 2.00000
54 -19.8937 2.00000
55 -19.8721 2.00000
56 -19.8585 2.00000
57 -19.8492 2.00000
58 -19.8173 2.00000
59 -19.8043 2.00000
60 -19.7837 2.00000
61 -19.7728 2.00000
62 -19.7601 2.00000
63 -19.7554 2.00000
64 -19.7394 2.00000
65 -19.6466 2.00000
66 -19.6308 2.00000
67 -19.6243 2.00000
68 -19.6012 2.00000
69 -19.5492 2.00000
70 -19.2152 2.00000
71 -11.4214 2.00000
72 -11.2435 2.00000
73 -11.1745 2.00000
74 -11.1272 2.00000
75 -11.0919 2.00000
76 -10.9194 2.00000
77 -10.8724 2.00000
78 -10.8448 2.00000
79 -10.7852 2.00000
80 -10.7157 2.00000
81 -10.5254 2.00000
82 -10.4426 2.00000
83 -10.3513 2.00000
84 -10.3037 2.00000
85 -10.0296 2.00000
86 -10.0004 2.00000
87 -9.8648 2.00000
88 -9.7487 2.00000
89 -9.5419 2.00000
90 -9.4840 2.00000
91 -9.4348 2.00000
92 -9.2885 2.00000
93 -9.2604 2.00000
94 -9.1446 2.00000
95 -9.1056 2.00000
96 -9.0026 2.00000
97 -8.9240 2.00000
98 -8.8168 2.00000
99 -8.8123 2.00000
100 -8.7842 2.00000
101 -8.7330 2.00000
102 -8.6642 2.00000
103 -8.6433 2.00000
104 -8.5062 2.00000
105 -8.4592 2.00000
106 -8.4375 2.00000
107 -8.3892 2.00000
108 -8.3653 2.00000
109 -8.3342 2.00000
110 -8.2542 2.00000
111 -8.1838 2.00000
112 -8.1076 2.00000
113 -8.0055 2.00000
114 -8.0039 2.00000
115 -7.9816 2.00000
116 -7.9726 2.00000
117 -7.9417 2.00000
118 -7.9076 2.00000
119 -7.9000 2.00000
120 -7.8689 2.00000
121 -7.8496 2.00000
122 -7.8394 2.00000
123 -7.8199 2.00000
124 -7.7969 2.00000
125 -7.7819 2.00000
126 -7.7429 2.00000
127 -7.7038 2.00000
128 -7.6725 2.00000
129 -7.6599 2.00000
130 -7.6578 2.00000
131 -7.6260 2.00000
132 -7.5971 2.00000
133 -7.5323 2.00000
134 -7.5216 2.00000
135 -7.4742 2.00000
136 -7.4102 2.00000
137 -7.3968 2.00000
138 -7.3814 2.00000
139 -7.1627 2.00000
140 -7.1064 2.00000
141 -6.9679 2.00000
142 -6.6969 2.00000
143 -6.1683 2.00000
144 -6.0446 2.00000
145 -5.9399 2.00000
146 -5.8562 2.00000
147 -5.7644 2.00000
148 -5.7469 2.00000
149 -5.6840 2.00000
150 -5.6367 2.00000
151 -5.6144 2.00000
152 -5.5841 2.00000
153 -5.5761 2.00000
154 -5.5247 2.00000
155 -5.5232 2.00000
156 -5.4922 2.00000
157 -5.4580 2.00000
158 -5.4192 2.00000
159 -5.3895 2.00000
160 -5.3537 2.00000
161 -5.3295 2.00000
162 -5.3246 2.00000
163 -5.2744 2.00000
164 -5.2714 2.00000
165 -5.2456 2.00000
166 -5.2394 2.00000
167 -5.2219 2.00000
168 -5.1940 2.00000
169 -5.1707 2.00000
170 -5.1524 2.00000
171 -5.1305 2.00000
172 -5.0923 2.00000
173 -5.0605 2.00000
174 -5.0342 2.00000
175 -5.0044 2.00000
176 -4.9522 2.00000
177 -4.9344 2.00000
178 -4.9261 2.00000
179 -4.8960 2.00000
180 -4.8699 2.00000
181 -4.8572 2.00000
182 -4.8300 2.00000
183 -4.8256 2.00000
184 -4.8009 2.00000
185 -4.7891 2.00000
186 -4.7746 2.00000
187 -4.7567 2.00000
188 -4.7395 2.00000
189 -4.6934 2.00000
190 -4.6744 2.00000
191 -4.6530 2.00000
192 -4.6227 2.00000
193 -4.5908 2.00000
194 -4.5668 2.00000
195 -4.5262 2.00000
196 -4.4876 2.00000
197 -4.4709 2.00000
198 -4.4429 2.00000
199 -4.4209 2.00000
200 -4.4170 2.00000
201 -4.3860 2.00000
202 -4.3591 2.00000
203 -4.3448 2.00000
204 -4.3175 2.00000
205 -4.2835 2.00000
206 -4.2811 2.00000
207 -4.2427 2.00000
208 -4.2289 2.00000
209 -4.2261 2.00000
210 -4.2037 2.00000
211 -4.1945 2.00000
212 -4.1700 2.00000
213 -4.1573 2.00000
214 -4.1415 2.00000
215 -4.1209 2.00000
216 -4.0802 2.00000
217 -4.0340 2.00000
218 -4.0116 2.00000
219 -3.9882 2.00000
220 -3.9770 2.00000
221 -3.9703 2.00000
222 -3.9397 2.00000
223 -3.9082 2.00000
224 -3.9065 2.00000
225 -3.8836 2.00000
226 -3.8782 2.00000
227 -3.8310 2.00000
228 -3.8168 2.00000
229 -3.7935 2.00000
230 -3.7885 2.00000
231 -3.7311 2.00000
232 -3.7138 2.00000
233 -3.7018 2.00000
234 -3.6844 2.00000
235 -3.6770 2.00000
236 -3.6354 2.00000
237 -3.6159 2.00000
238 -3.5764 2.00000
239 -3.5655 2.00000
240 -3.5348 2.00000
241 -3.5141 2.00000
242 -3.4808 2.00000
243 -3.4355 2.00000
244 -3.4066 2.00000
245 -3.3757 2.00000
246 -3.3523 2.00000
247 -3.3358 2.00000
248 -3.2789 2.00000
249 -3.2618 2.00000
250 -3.2510 2.00000
251 -3.2488 2.00000
252 -3.2282 2.00000
253 -3.2209 2.00000
254 -3.1888 2.00000
255 -3.1701 2.00000
256 -3.1596 2.00000
257 -3.1533 2.00000
258 -3.1290 2.00000
259 -3.1209 2.00000
260 -3.0894 2.00000
261 -3.0779 2.00000
262 -3.0528 2.00000
263 -3.0139 2.00000
264 -2.9845 2.00000
265 -2.9654 2.00000
266 -2.9496 2.00000
267 -2.9415 2.00000
268 -2.9044 2.00000
269 -2.8994 2.00000
270 -2.8938 2.00000
271 -2.8108 2.00000
272 -2.7565 2.00000
273 -2.7384 2.00000
274 -2.5836 2.00000
275 -2.5691 2.00000
276 -2.5482 2.00000
277 -2.5413 2.00000
278 -2.5340 2.00000
279 -2.5130 2.00000
280 -1.3536 1.99993
281 3.2010 -0.00000
282 3.4720 -0.00000
283 4.0006 -0.00000
284 4.0426 -0.00000
285 4.0825 -0.00000
286 4.0998 -0.00000
287 4.1054 -0.00000
288 4.1858 0.00000
289 4.4116 0.00000
290 4.4898 0.00000
291 4.6315 0.00000
292 4.7091 0.00000
293 4.8537 0.00000
294 4.9904 0.00000
295 5.1034 0.00000
296 5.2392 0.00000
297 5.3288 0.00000
298 5.3887 0.00000
299 5.5087 0.00000
300 5.6113 0.00000
301 5.6322 0.00000
302 5.6544 0.00000
303 5.7161 0.00000
304 5.8346 0.00000
305 5.9341 0.00000
306 5.9877 0.00000
307 6.0498 0.00000
308 6.0973 0.00000
309 6.1429 0.00000
310 6.2087 0.00000
311 6.2751 0.00000
312 6.2884 0.00000
313 6.3462 0.00000
314 6.3851 0.00000
315 6.4126 0.00000
316 6.4413 0.00000
317 6.4690 0.00000
318 6.4991 0.00000
319 6.5382 0.00000
320 6.5567 0.00000
321 6.5867 0.00000
322 6.6248 0.00000
323 6.6486 0.00000
324 6.6902 0.00000
325 6.7179 0.00000
326 6.7337 0.00000
327 6.7573 0.00000
328 6.7670 0.00000
329 6.8056 0.00000
330 6.8421 0.00000
331 6.8631 0.00000
332 6.8768 0.00000
333 6.8963 0.00000
334 6.9074 0.00000
335 6.9355 0.00000
336 6.9583 0.00000
337 6.9885 0.00000
338 7.0177 0.00000
339 7.0517 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.116 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57683.30620 57558.29330-69147.73233 -42.82338 397.09889 -163.01228
Hartree 67608.07724 67259.42292-56856.04999 10.99957 442.76439 -105.81263
E(xc) -2611.12776 -2609.84482 -2611.18901 0.70664 -0.15889 -0.47716
Local ************************118099.02829 47.55923 -861.56168 234.75717
n-local -800.86931 -794.62689 -782.06524 -10.29633 -5.04539 1.22607
augment 335.20245 332.23822 329.93300 0.20901 1.94175 1.97422
Kinetic 10529.28100 10481.52659 10443.76775 1.97580 29.57724 27.86745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4380156 -22.7306960 -40.7103373 8.3305219 4.6163082 -3.4771617
in kB -11.8393433 -16.3715937 -29.3212800 5.9999887 3.3248574 -2.5043966
external PRESSURE = -19.1774056 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.112E+02 0.734E+02 -.424E+01 -.103E+02 -.733E+02 -.464E+00 -.754E+00 -.129E-01 -.520E-04 -.102E-03 -.220E-03
0.240E+01 0.782E+01 0.231E+03 -.255E+01 -.761E+01 -.231E+03 0.801E-01 -.260E+00 -.304E+00 0.603E-05 -.444E-04 0.194E-03
0.465E+02 0.574E+02 -.454E+03 -.461E+02 -.585E+02 0.454E+03 -.445E+00 0.111E+01 -.265E+00 0.518E-04 -.195E-03 0.391E-03
0.238E+01 -.911E+01 0.508E+03 -.270E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 0.417E-05 -.444E-04 0.203E-03
0.173E+02 -.111E+01 -.769E+02 -.146E+02 0.234E+01 0.775E+02 -.286E+01 -.721E+00 -.117E+01 -.965E-04 -.356E-04 -.353E-03
0.818E+01 0.278E+00 0.375E+03 -.800E+01 -.960E-01 -.376E+03 -.195E+00 -.162E+00 0.296E+00 -.379E-04 -.559E-04 0.464E-03
-.480E+01 0.416E+01 -.211E+03 -.148E+01 -.157E+01 0.213E+03 0.624E+01 -.265E+01 -.120E+01 0.399E-05 -.307E-04 -.936E-04
-.393E+00 -.213E-01 0.741E+02 0.279E+00 -.142E+00 -.740E+02 0.116E-01 -.316E-01 0.220E-01 -.195E-04 0.831E-04 -.174E-03
-.225E+00 0.559E+01 0.228E+03 0.105E+00 -.524E+01 -.227E+03 0.965E-01 -.352E+00 -.258E+00 0.297E-05 0.185E-04 0.230E-03
0.274E+02 -.679E+02 -.456E+03 -.297E+02 0.666E+02 0.454E+03 0.233E+01 0.138E+01 0.186E+01 -.470E-05 0.255E-03 0.681E-03
0.317E+01 -.145E+02 0.509E+03 -.340E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.178E-04 0.209E-03 0.830E-04
0.925E+01 0.165E+01 -.105E+03 -.876E+01 -.230E+01 0.104E+03 -.153E-02 0.380E+00 0.112E+01 -.118E-03 0.478E-04 -.280E-03
0.666E+01 -.218E+01 0.374E+03 -.660E+01 0.217E+01 -.374E+03 -.736E-01 -.219E-01 0.378E+00 -.543E-04 0.909E-04 0.443E-03
0.692E+01 0.243E+02 -.270E+03 -.603E+01 -.226E+02 0.271E+03 -.912E+00 -.162E+01 -.154E+01 0.372E-04 0.197E-04 -.233E-04
-.392E+01 -.159E+01 0.817E+02 0.398E+01 0.113E+01 -.822E+02 -.401E-01 0.419E+00 0.254E+00 0.649E-04 -.957E-04 -.200E-03
-.659E+01 0.636E+01 0.227E+03 0.657E+01 -.609E+01 -.227E+03 0.846E-01 -.311E+00 0.252E+00 0.232E-05 -.258E-04 0.214E-03
-.472E+02 0.873E+02 -.493E+03 0.442E+02 -.835E+02 0.491E+03 0.299E+01 -.380E+01 0.238E+01 -.658E-05 -.116E-03 0.224E-03
-.591E+01 -.431E+01 0.511E+03 0.552E+01 0.711E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 0.942E-05 -.938E-04 0.290E-03
0.168E+01 -.166E+02 -.635E+02 -.228E+01 0.178E+02 0.631E+02 0.334E+00 -.379E+00 0.189E+00 0.975E-04 -.230E-04 -.400E-03
-.129E+01 0.713E+00 0.381E+03 0.133E+01 -.681E+00 -.381E+03 -.179E-01 0.287E-01 -.329E+00 0.337E-04 -.814E-04 0.461E-03
-.123E+02 -.233E+02 -.228E+03 0.150E+02 0.230E+02 0.226E+03 -.267E+01 0.305E+00 0.168E+01 0.433E-04 -.124E-04 -.106E-03
-.266E+01 -.857E+01 0.750E+02 0.248E+01 0.758E+01 -.747E+02 0.121E+00 0.909E+00 -.202E+00 0.426E-04 0.720E-04 -.164E-03
-.102E+00 0.448E+01 0.232E+03 0.472E+00 -.427E+01 -.233E+03 -.314E+00 -.195E+00 0.250E+00 -.624E-05 0.282E-04 0.239E-03
-.428E+02 -.768E+02 -.477E+03 0.381E+02 0.780E+02 0.480E+03 0.468E+01 -.126E+01 -.343E+01 -.399E-04 0.125E-03 0.585E-03
-.665E+01 -.680E+01 0.512E+03 0.612E+01 0.959E+01 -.514E+03 0.567E+00 -.279E+01 0.160E+01 0.234E-05 0.188E-03 0.200E-03
-.326E+01 0.402E+01 -.102E+03 0.219E+01 -.553E+01 0.101E+03 0.139E+01 0.859E+00 0.234E+01 0.866E-04 0.997E-05 -.302E-03
-.268E+01 -.643E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.216E+00 0.366E+00 -.659E-01 0.309E-04 0.110E-03 0.448E-03
-.251E+02 0.131E+02 -.280E+03 0.226E+02 -.141E+02 0.279E+03 0.251E+01 0.971E+00 0.863E+00 -.193E-04 0.762E-05 -.705E-04
-.267E+02 0.213E+02 -.553E+03 0.304E+02 -.210E+02 0.551E+03 -.372E+01 -.240E+00 0.238E+01 0.243E-04 0.142E-03 0.660E-03
-.528E+01 0.736E+02 -.568E+03 0.288E+01 -.718E+02 0.565E+03 0.245E+01 -.176E+01 0.244E+01 -.346E-04 -.892E-04 0.660E-03
0.200E+02 -.232E+02 -.567E+03 -.160E+02 0.225E+02 0.564E+03 -.395E+01 0.623E+00 0.274E+01 -.524E-04 0.203E-03 0.967E-03
0.766E+02 -.483E+02 0.903E+03 -.964E+02 0.414E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.200E-04 -.267E-03 -.188E-03
0.511E+02 -.243E+02 -.116E+03 -.615E+02 0.364E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.275E-03 -.200E-03 -.378E-03
0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.709E+01 -.457E+03 0.240E+02 0.172E+01 -.241E+00 -.826E-05 -.105E-03 0.544E-03
0.878E+02 0.993E+02 -.341E+03 -.963E+02 -.109E+03 0.323E+03 0.838E+01 0.100E+02 0.186E+02 -.111E-03 -.445E-03 0.221E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.645E-04 -.160E-03 -.345E-03
-.619E+02 -.289E+02 0.699E+02 0.803E+02 0.385E+02 -.789E+02 -.184E+02 -.976E+01 0.894E+01 -.194E-03 -.199E-03 -.498E-03
-.856E+02 0.649E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.609E-01 0.892E-05 -.112E-03 0.600E-03
0.373E+02 -.280E+02 -.616E+03 -.304E+02 0.146E+02 0.632E+03 -.702E+01 0.135E+02 -.157E+02 -.245E-04 0.209E-03 0.621E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.438E+01 -.815E-04 -.386E-04 0.628E-03
0.643E+02 -.976E+01 -.901E+02 -.781E+02 0.693E+01 0.744E+02 0.133E+02 0.217E+01 0.168E+02 0.225E-03 -.533E-04 -.721E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.442E+01 -.844E-04 -.120E-03 0.564E-03
0.485E+02 -.906E+02 -.327E+03 -.536E+02 0.108E+03 0.343E+03 0.512E+01 -.173E+02 -.163E+02 -.251E-03 -.867E-04 -.402E-03
-.212E+02 0.978E+02 0.159E+03 0.280E+02 -.119E+03 -.150E+03 -.681E+01 0.217E+02 -.897E+01 0.263E-05 -.975E-04 -.120E-03
0.800E+02 0.888E+02 -.860E+03 -.831E+02 -.721E+02 0.890E+03 0.310E+01 -.167E+02 -.307E+02 0.134E-03 -.370E-03 0.600E-03
-.257E+02 -.453E+02 0.303E+03 0.322E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.690E-04 -.199E-03 0.104E-03
-.576E+02 0.110E+03 -.950E+03 0.610E+02 -.117E+03 0.973E+03 -.344E+01 0.708E+01 -.227E+02 0.377E-05 0.174E-03 0.690E-03
0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.201E-03 -.327E-03 0.139E-03
0.720E+02 -.458E+02 -.699E+02 -.874E+02 0.550E+02 0.791E+02 0.151E+02 -.902E+01 -.974E+01 -.150E-03 0.195E-03 -.452E-03
0.103E+03 -.269E+00 0.455E+03 -.127E+03 -.119E+01 -.455E+03 0.241E+02 0.151E+01 -.434E+00 0.129E-04 0.128E-03 0.587E-03
-.659E+02 -.149E+02 -.445E+03 0.837E+02 0.349E+01 0.434E+03 -.178E+02 0.113E+02 0.112E+02 0.472E-04 0.504E-03 0.278E-03
-.458E+02 0.852E+02 0.860E+03 0.400E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.117E-03 0.334E-03 -.463E-03
-.517E+02 -.409E+02 0.583E+02 0.663E+02 0.514E+02 -.692E+02 -.146E+02 -.104E+02 0.109E+02 -.181E-03 0.212E-03 -.240E-03
-.891E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.187E+00 -.452E-06 0.533E-04 0.637E-03
-.639E+02 0.771E+02 -.699E+03 0.844E+02 -.849E+02 0.716E+03 -.206E+02 0.785E+01 -.170E+02 -.206E-04 -.105E-03 0.525E-03
0.997E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.248E+01 -.880E-04 0.266E-03 0.585E-03
0.492E+02 0.303E+02 -.143E+03 -.612E+02 -.337E+02 0.126E+03 0.122E+02 0.335E+01 0.172E+02 0.143E-03 0.929E-04 -.324E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.376E+01 -.143E-03 0.135E-03 0.483E-03
0.582E+02 0.168E+02 -.404E+03 -.697E+02 -.156E+02 0.420E+03 0.115E+02 -.129E+01 -.164E+02 -.172E-03 0.117E-03 -.213E-03
-.354E+02 0.764E+02 0.131E+03 0.448E+02 -.955E+02 -.117E+03 -.935E+01 0.191E+02 -.132E+02 0.324E-04 0.105E-03 -.137E-03
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.279E-04 0.724E-04 0.235E-03
-.106E+03 -.621E+02 -.946E+03 0.116E+03 0.689E+02 0.970E+03 -.101E+02 -.681E+01 -.242E+02 0.887E-04 0.168E-03 0.136E-02
0.685E+02 -.480E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.399E-04 -.219E-03 -.626E-04
0.534E+02 -.171E+02 -.116E+03 -.665E+02 0.308E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.286E-03 -.231E-03 -.510E-03
0.599E+02 0.410E+02 0.545E+03 -.761E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.855E-04 -.102E-03 0.675E-03
-.219E+02 0.111E+03 -.349E+03 0.119E+02 -.126E+03 0.330E+03 0.100E+02 0.146E+02 0.189E+02 0.264E-03 -.346E-03 -.513E-04
-.578E+02 0.823E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.274E-03 -.199E-03 -.199E-03
-.787E+02 -.455E+02 0.118E+03 0.967E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.908E-04 -.167E-03 -.472E-03
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 0.926E-05 -.126E-03 0.440E-03
-.801E+02 -.106E+03 -.495E+03 0.897E+02 0.130E+03 0.489E+03 -.954E+01 -.238E+02 0.598E+01 -.145E-03 -.732E-04 0.451E-03
0.421E-01 0.701E+02 0.696E+03 0.384E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.368E+01 0.608E-04 -.133E-03 0.568E-03
0.612E+01 0.625E+02 -.127E+03 -.104E+02 -.786E+02 0.113E+03 0.535E+01 0.158E+02 0.123E+02 -.266E-03 -.234E-03 -.183E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.636E-04 -.179E-03 0.685E-03
-.101E+02 -.145E+03 -.317E+03 0.267E+01 0.166E+03 0.330E+03 0.740E+01 -.211E+02 -.137E+02 0.325E-03 0.460E-05 -.352E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.129E-04 -.621E-04 0.387E-04
0.109E+02 0.210E+03 -.909E+03 -.164E+02 -.234E+03 0.925E+03 0.544E+01 0.232E+02 -.163E+02 -.829E-04 -.377E-03 0.773E-03
-.144E+02 -.615E+02 0.291E+03 0.178E+02 0.778E+02 -.299E+03 -.333E+01 -.163E+02 0.906E+01 0.815E-04 -.142E-03 0.101E-03
0.755E+02 0.121E+03 -.100E+04 -.885E+02 -.124E+03 0.103E+04 0.130E+02 0.269E+01 -.304E+02 0.131E-03 -.441E-03 0.123E-02
0.704E+02 -.468E+02 0.905E+03 -.926E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.453E-04 -.356E-03 0.208E-03
0.468E+02 -.594E+02 -.110E+03 -.579E+02 0.716E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.257E-03 0.222E-03 -.576E-03
0.622E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.687E-04 0.945E-04 0.750E-03
-.308E+02 0.416E+01 -.492E+03 0.335E+02 -.197E+02 0.482E+03 -.264E+01 0.156E+02 0.110E+02 -.103E-03 0.356E-03 0.531E-03
-.554E+02 0.821E+02 0.856E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.178E-03 0.347E-03 -.214E-03
-.602E+02 -.362E+02 0.814E+02 0.752E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.130E+02 0.358E-04 0.172E-03 -.153E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.400E-04 0.121E-03 0.494E-03
-.107E+03 0.591E+02 -.651E+03 0.125E+03 -.672E+02 0.659E+03 -.180E+02 0.822E+01 -.809E+01 -.101E-03 -.227E-03 0.190E-03
0.454E+01 0.491E+02 0.702E+03 -.460E+01 -.641E+02 -.706E+03 0.118E+00 0.150E+02 0.389E+01 0.761E-04 0.331E-03 0.454E-03
0.423E+02 0.629E+02 -.179E+03 -.560E+02 -.773E+02 0.163E+03 0.130E+02 0.149E+02 0.172E+02 -.377E-04 0.251E-03 -.392E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.388E+01 0.948E-04 0.157E-03 0.550E-03
0.247E+02 0.171E+02 -.389E+03 -.351E+02 -.110E+02 0.401E+03 0.104E+02 -.619E+01 -.123E+02 0.181E-03 0.113E-04 -.163E-03
-.363E+02 0.226E+02 0.128E+03 0.461E+02 -.301E+02 -.113E+03 -.976E+01 0.742E+01 -.144E+02 -.512E-04 0.117E-03 0.220E-04
0.343E+02 -.904E+02 -.622E+03 -.450E+02 0.891E+02 0.598E+03 0.108E+02 0.108E+01 0.231E+02 0.192E-03 0.527E-03 0.114E-02
-.229E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.548E-04 0.112E-03 0.238E-03
0.928E+02 -.147E+03 -.840E+03 -.102E+03 0.159E+03 0.854E+03 0.955E+01 -.120E+02 -.139E+02 -.176E-03 0.580E-03 0.150E-02
0.118E+02 0.103E+03 -.956E+03 -.117E+02 -.109E+03 0.976E+03 0.439E-01 0.594E+01 -.205E+02 -.579E-05 -.350E-04 0.144E-02
0.260E+01 0.607E+01 -.484E+03 -.237E+02 0.176E+02 0.476E+03 0.210E+02 -.238E+02 0.766E+01 0.263E-03 -.302E-03 0.449E-03
-.803E+02 -.162E+03 -.948E+03 0.107E+03 0.155E+03 0.976E+03 -.263E+02 0.711E+01 -.280E+02 -.377E-03 -.277E-03 0.571E-03
-.918E+02 0.766E+01 -.923E+03 0.114E+03 0.234E+02 0.934E+03 -.220E+02 -.310E+02 -.104E+02 -.220E-03 0.145E-03 0.168E-02
0.951E+02 -.157E+03 -.728E+03 -.104E+03 0.184E+03 0.706E+03 0.870E+01 -.264E+02 0.224E+02 -.284E-04 0.317E-03 0.130E-02
-.605E+02 0.965E+01 -.927E+03 0.372E+02 -.155E+02 0.955E+03 0.230E+02 0.615E+01 -.290E+02 -.817E-04 0.135E-03 0.126E-02
0.145E+03 -.102E+03 -.767E+03 -.182E+03 0.107E+03 0.793E+03 0.357E+02 -.435E+01 -.254E+02 -.652E-03 0.173E-03 0.113E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.169E-04 -.700E-04 -.357E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.566E-06 -.300E-04 -.117E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.630E-05 -.170E-04 -.839E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.103E-04 0.603E-04 -.172E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.625E-05 -.400E-04 -.157E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.202E-04 -.486E-04 -.643E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.119E-04 -.447E-05 0.141E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.193E-04 0.681E-04 -.110E-03
-.326E+02 0.401E+02 -.276E+02 0.382E+02 -.432E+02 0.232E+02 -.566E+01 0.313E+01 0.439E+01 0.214E-04 -.483E-04 0.813E-05
0.452E+02 0.552E+02 -.961E+02 -.510E+02 -.600E+02 0.928E+02 0.579E+01 0.470E+01 0.331E+01 -.279E-04 -.849E-04 0.369E-04
0.470E+02 -.761E+02 -.146E+03 -.519E+02 0.827E+02 0.145E+03 0.495E+01 -.662E+01 0.503E+00 -.915E-04 -.334E-04 0.109E-03
-.241E+02 0.751E+02 -.162E+03 0.265E+02 -.829E+02 0.163E+03 -.238E+01 0.779E+01 -.478E+00 0.200E-04 0.112E-04 0.253E-03
0.370E+02 -.676E+00 -.194E+03 -.417E+02 -.221E+01 0.200E+03 0.493E+01 0.284E+01 -.598E+01 -.674E-05 0.274E-04 0.290E-03
-.916E+02 -.107E+02 -.153E+03 0.994E+02 0.120E+02 0.153E+03 -.805E+01 -.113E+01 -.354E+00 -.300E-04 0.224E-04 0.157E-03
-.588E+02 -.545E+00 -.151E+03 0.672E+02 -.148E+01 0.154E+03 -.794E+01 0.199E+01 -.291E+01 -.134E-03 0.270E-04 0.118E-03
0.260E+02 -.400E+02 -.768E+02 -.266E+02 0.410E+02 0.694E+02 0.635E+00 -.937E+00 0.789E+01 -.838E-04 0.603E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.475E+02 0.994E+02 -.203E-12 0.114E-12 -.256E-12 0.136E+03 0.476E+02 -.993E+02 -.328E-03 0.291E-03 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022210 0.092442 0.048462
3.62532 1.19678 7.19420 -0.071906 -0.052424 -0.086407
2.93493 0.84894 14.25191 -0.031755 0.002735 -0.009057
0.96230 3.86229 3.50492 -0.005571 -0.034959 -0.033673
0.89405 3.71081 10.83523 -0.078925 0.505925 -0.584371
3.40850 3.60253 5.35461 -0.014794 0.019147 -0.091971
3.35131 3.37363 12.56274 -0.047928 -0.062867 -0.003316
1.23929 6.13935 8.94711 -0.102395 -0.195546 0.208087
3.68274 6.07182 7.18273 -0.024513 -0.000286 0.026975
3.26892 5.74216 14.49748 0.091520 0.061724 0.109600
1.08982 8.71998 3.43246 -0.000786 -0.011159 -0.050090
0.84398 8.52481 10.85858 0.492028 -0.276711 0.026928
3.48793 8.48349 5.35145 -0.013918 -0.032411 -0.097821
3.36897 8.15898 12.63859 -0.024927 0.002942 -0.009800
6.07189 1.67656 9.05853 0.018751 -0.049290 -0.216193
8.45604 0.95268 7.21879 0.068281 -0.032684 -0.119806
7.92228 1.19988 14.45696 -0.031626 -0.000430 -0.005020
5.79779 3.58460 3.47826 0.036098 -0.018945 -0.026242
5.83046 4.12716 10.79817 -0.271471 0.856922 -0.252150
8.23616 3.37556 5.37470 0.018005 0.060048 -0.096731
8.15538 3.44663 12.55470 0.008535 -0.017613 0.018280
6.14379 6.60354 9.02142 -0.060674 -0.076370 0.103666
8.51838 5.88055 7.14556 0.056385 0.021401 0.015563
7.99601 6.40848 15.24238 0.029373 -0.102048 -0.092953
5.86898 8.46188 3.45629 0.038185 -0.001114 -0.008622
5.73321 9.00119 10.85066 0.320361 -0.652182 0.530991
8.33456 8.27454 5.30321 0.004388 0.004278 -0.121381
8.18729 8.35529 12.75867 0.027659 -0.077390 0.028603
9.41075 3.77309 15.24361 -0.015030 0.046827 0.078312
5.26175 2.09392 15.20093 0.058923 -0.049984 -0.005982
5.59910 4.94990 16.32570 0.145092 -0.027517 -0.180753
0.68013 0.15666 2.41968 -0.009852 -0.017965 0.022192
0.77674 0.28839 10.27115 -0.098911 -0.028267 0.013856
2.92021 2.35439 6.28671 0.005013 0.003691 0.041611
2.93828 1.81703 12.93171 -0.066575 -0.070664 -0.070585
1.48725 2.62644 2.51923 0.005786 0.040102 0.014097
1.50449 2.70336 9.72062 -0.026432 -0.163163 -0.069790
4.05737 4.77897 6.27447 0.023927 -0.070968 -0.003808
3.49006 4.24248 13.93692 -0.040458 0.096987 0.040285
4.51547 3.01862 4.31122 0.028180 -0.022274 0.016190
4.35234 3.66185 11.25916 -0.446936 -0.651966 1.146337
2.15280 4.25210 4.55288 -0.035961 0.019757 0.024114
1.91844 3.96580 12.03244 0.008893 -0.004116 -0.019976
2.58763 0.69299 8.34567 0.016980 -0.004327 -0.007101
1.45667 0.69976 14.91896 -0.046933 -0.032426 -0.047801
0.11914 1.41836 7.87318 -0.027330 0.024075 -0.010810
8.72563 2.25876 15.43197 0.015511 0.033237 0.003672
0.47749 5.07869 2.56876 -0.005049 -0.016613 0.027842
0.67346 5.14452 10.10211 -0.270993 0.150304 -0.445007
2.98699 7.24018 6.28258 -0.013751 0.046257 -0.003151
3.75779 6.71382 13.26394 -0.004358 -0.094426 0.009947
1.59822 7.43957 2.49717 0.003111 0.001381 0.023563
1.38621 7.59228 9.65365 -0.052042 0.123899 -0.003390
4.09230 9.67716 6.28416 0.020048 -0.023281 0.028964
3.65644 9.20024 13.85099 -0.025688 0.003796 -0.019430
4.62673 7.89546 4.34654 0.010772 0.003359 0.035472
4.26854 8.48829 11.32903 0.205454 -0.044985 -0.093262
2.25809 9.11915 4.50065 -0.015119 0.025846 0.035971
1.81702 8.38532 12.16955 -0.006658 -0.052339 -0.018708
2.68258 5.63446 8.39551 0.059963 0.018822 -0.062412
0.26254 6.26723 7.65904 -0.010251 0.059633 -0.074141
9.01120 5.24500 15.92062 0.030103 0.038172 -0.033996
5.41966 9.63397 2.44706 0.011543 -0.016417 0.015712
5.59094 0.79048 10.34187 0.074240 -0.050341 0.244556
7.94797 1.90773 6.00750 -0.025008 0.020672 0.046598
7.64304 1.96077 13.02822 0.032409 0.023994 0.029685
6.32127 2.31611 2.53522 -0.017194 0.024224 0.012517
6.40232 3.17232 9.60885 0.077973 -0.054991 0.196162
8.54868 4.34355 6.64167 -0.012386 -0.087043 -0.028802
8.98190 4.18131 13.72427 0.046409 0.022224 -0.004068
9.48451 3.21744 4.35364 0.048660 -0.034008 0.006047
9.20524 3.18990 11.41077 1.116868 -0.325672 -1.761649
6.96219 3.95791 4.55639 -0.038545 0.012333 0.019859
6.86498 4.25066 12.04984 0.005290 0.021826 0.007527
7.37668 0.95853 8.42851 -0.089357 0.026745 0.086036
6.50243 0.98127 15.26129 -0.035545 -0.108847 -0.080033
4.93530 1.82047 7.91530 0.075780 0.016652 0.091539
3.81655 1.43193 15.50847 0.027997 0.040226 -0.076003
5.38295 4.77343 2.47535 -0.005175 -0.004357 -0.002993
5.71103 5.65066 10.26152 -0.202653 0.057541 -0.334044
8.03299 6.78748 5.88898 -0.032077 0.037735 0.007702
8.18353 7.01185 13.70944 0.120845 0.034927 0.034061
6.36138 7.17899 2.51733 0.011402 0.020099 0.016291
6.30128 8.10329 9.62575 -0.003958 0.121271 -0.050389
8.65088 9.21306 6.59520 0.011716 -0.021067 0.026466
8.62412 9.54179 13.91705 0.030408 0.058856 -0.008912
9.58184 8.14126 4.28272 0.058311 -0.027250 0.021391
9.10970 8.08260 11.38462 -0.694651 0.486109 1.652228
7.06457 8.87128 4.48811 -0.052727 0.040889 0.003816
6.73978 8.83764 12.16228 0.045108 0.005819 0.039297
7.54638 6.06967 8.42733 -0.025333 -0.008134 0.001262
6.57053 5.63009 15.19925 0.071892 -0.207964 -0.161973
5.05150 6.64868 7.82851 0.009436 0.021252 -0.040252
4.18360 5.71363 15.88914 0.132120 -0.063312 0.079037
5.43823 3.33222 16.21022 0.237315 0.070074 -0.089495
5.27350 2.61030 13.63213 -0.042831 -0.143180 -0.016947
8.08776 7.59000 16.37425 -0.040278 -0.061617 -0.064616
1.18698 3.56317 15.76039 0.062269 0.013017 -0.027000
1.77734 6.31531 14.81633 0.052041 0.011089 0.046149
6.31845 5.07156 17.82620 -0.269731 0.340502 -0.399772
4.01425 6.23806 18.43998 -1.265271 0.425426 0.591030
0.98784 1.10046 2.51593 0.003531 -0.015125 -0.014732
1.92887 2.91052 1.70251 0.007651 -0.015483 -0.007239
0.91756 5.97300 2.56970 0.010317 0.009494 -0.012506
2.02938 7.68826 1.66312 0.000603 -0.016397 0.003197
5.75480 0.82636 2.53414 0.003924 -0.013513 -0.029312
6.69750 2.58163 1.68004 0.000399 -0.011475 -0.000051
5.75744 5.69562 2.54052 0.013651 0.016500 -0.012496
6.75099 7.43171 1.66419 0.004720 -0.020292 0.002949
5.99591 2.20449 13.10308 0.003313 -0.020056 -0.061921
0.77721 0.13738 14.49992 -0.056551 -0.024950 0.002959
7.49605 8.35668 16.28450 0.034388 -0.022508 0.007652
1.45145 2.62157 15.80313 0.029049 -0.027513 0.007705
1.21335 5.96074 15.52688 0.192394 -0.043662 0.134137
7.28569 5.21094 17.83253 -0.197357 0.103170 -0.088021
4.90537 6.02257 18.72885 0.540102 -0.038558 -0.118307
3.99071 6.33990 17.46525 0.032531 0.107065 0.454098
-----------------------------------------------------------------------------------
total drift: 0.023485 0.089319 0.048563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4568929973 eV
energy without entropy= -846.4684889011 energy(sigma->0) = -846.46075830
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.991 0.507 2.129
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.477 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.962 0.489 2.070
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.502 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.940
29 0.624 0.959 0.476 2.059
30 0.629 0.984 0.500 2.114
31 0.618 0.944 0.468 2.030
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.981 0.006 4.222
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 4.233
39 1.236 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.194
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 1.243 2.991 0.007 4.240
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.971 0.008 4.224
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 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.212
95 1.234 2.999 0.005 4.238
96 1.246 2.983 0.010 4.239
97 1.244 2.953 0.011 4.207
98 1.246 2.959 0.011 4.216
99 1.240 2.966 0.010 4.217
100 1.243 2.950 0.010 4.202
101 1.244 2.960 0.015 4.218
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.158 0.006 0.000 0.165
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.35 16.12 363.59
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1083.611
User time (sec): 905.211
System time (sec): 178.401
Elapsed time (sec): 1083.904
Maximum memory used (kb): 944576.
Average memory used (kb): N/A
Minor page faults: 303880
Major page faults: 0
Voluntary context switches: 22552