./iterations/neb0_image04_iter47_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 11:36:30
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 0.347 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 0.336 0.589 0.619- 39 1.61 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 0.540- 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 1.63 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 1.72
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 0.576 0.508 0.697- 95 1.62 92 1.63 100 1.65 94 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 0.187 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 0.436 0.595- 10 1.61 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 0.150 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 0.385 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- 26 1.62 14 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 0.679- 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- 17 1.64 21 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 0.839 0.719 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 1.72
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 0.673 0.578 0.649- 31 1.63 24 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.67 31 1.67
95 0.557 0.343 0.692- 30 1.61 31 1.62
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 0.183 0.647 0.632- 114 0.97 10 1.63
100 0.649 0.519 0.761- 115 0.97 31 1.65
101 0.412 0.642 0.786- 117 0.95 116 0.99
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 0.123 0.612 0.662- 99 0.97
115 0.748 0.534 0.761- 100 0.97
116 0.505 0.616 0.799- 101 0.99
117 0.411 0.649 0.745- 101 0.95
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
0.301427670 0.087182870 0.608335560
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343954610 0.346505980 0.536366210
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335703100 0.589205980 0.618886840
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345617420 0.837269510 0.539509020
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813165160 0.123022930 0.617046250
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836888640 0.353607290 0.535884290
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820569960 0.657788550 0.650645370
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840223430 0.857410830 0.544559230
0.965649540 0.387000210 0.650674080
0.539956230 0.215193610 0.648959950
0.576006600 0.507638490 0.697306940
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301873940 0.186679680 0.552134120
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358498470 0.435564800 0.595158450
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196914160 0.406962310 0.513647630
0.265553040 0.071117070 0.356231120
0.149769550 0.071853970 0.636804960
0.012226590 0.145558030 0.336063180
0.895358830 0.231798160 0.658630030
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385285890 0.688879730 0.566383330
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375159720 0.944197790 0.591285000
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186455020 0.861037810 0.519481610
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924666890 0.538032770 0.679486430
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784336370 0.201008260 0.556082640
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921528030 0.429192950 0.585844260
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704508460 0.436141420 0.514347550
0.757023620 0.098367930 0.359767150
0.667489370 0.100778430 0.651486660
0.506479600 0.186823210 0.337860890
0.391686660 0.146779890 0.662080820
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.839191860 0.719493730 0.585095530
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885138190 0.979220960 0.594010040
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691655640 0.906908380 0.519132150
0.774439330 0.622893030 0.359716800
0.673442490 0.578477600 0.649248170
0.518404930 0.682313640 0.334156250
0.429948070 0.585639240 0.678278130
0.556650850 0.342596370 0.692012100
0.541296470 0.268436350 0.581951580
0.829859310 0.779091050 0.699030590
0.121708810 0.365694620 0.672745990
0.182728210 0.647436930 0.632327730
0.649120870 0.518616520 0.760886790
0.412234820 0.642314700 0.785788580
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
0.615326950 0.226439180 0.559440990
0.080036380 0.014294310 0.618950180
0.769152040 0.857672430 0.695090420
0.148868870 0.268985690 0.674538250
0.123486880 0.612193050 0.662317750
0.747698210 0.534125360 0.761251100
0.504515790 0.616282690 0.799382380
0.411487320 0.648564490 0.745414470
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
0.30142767 0.08718287 0.60833556
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34395461 0.34650598 0.53636621
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33570310 0.58920598 0.61888684
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34561742 0.83726951 0.53950902
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81316516 0.12302293 0.61704625
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83688864 0.35360729 0.53588429
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82056996 0.65778855 0.65064537
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84022343 0.85741083 0.54455923
0.96564954 0.38700021 0.65067408
0.53995623 0.21519361 0.64895995
0.57600660 0.50763849 0.69730694
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30187394 0.18667968 0.55213412
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35849847 0.43556480 0.59515845
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19691416 0.40696231 0.51364763
0.26555304 0.07111707 0.35623112
0.14976955 0.07185397 0.63680496
0.01222659 0.14555803 0.33606318
0.89535883 0.23179816 0.65863003
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38528589 0.68887973 0.56638333
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37515972 0.94419779 0.59128500
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18645502 0.86103781 0.51948161
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92466689 0.53803277 0.67948643
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78433637 0.20100826 0.55608264
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92152803 0.42919295 0.58584426
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70450846 0.43614142 0.51434755
0.75702362 0.09836793 0.35976715
0.66748937 0.10077843 0.65148666
0.50647960 0.18682321 0.33786089
0.39168666 0.14677989 0.66208082
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83919186 0.71949373 0.58509553
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88513819 0.97922096 0.59401004
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69165564 0.90690838 0.51913215
0.77443933 0.62289303 0.35971680
0.67344249 0.57847760 0.64924817
0.51840493 0.68231364 0.33415625
0.42994807 0.58563924 0.67827813
0.55665085 0.34259637 0.69201210
0.54129647 0.26843635 0.58195158
0.82985931 0.77909105 0.69903059
0.12170881 0.36569462 0.67274599
0.18272821 0.64743693 0.63232773
0.64912087 0.51861652 0.76088679
0.41223482 0.64231470 0.78578858
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
0.61532695 0.22643918 0.55944099
0.08003638 0.01429431 0.61895018
0.76915204 0.85767243 0.69509042
0.14886887 0.26898569 0.67453825
0.12348688 0.61219305 0.66231775
0.74769821 0.53412536 0.76125110
0.50451579 0.61628269 0.79938238
0.41148732 0.64856449 0.74541447
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93720767 0.84953778 14.25189083
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35160379 3.37646515 12.56581593
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27119843 5.74141162 14.49908284
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36780674 8.15862203 12.63944468
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92374153 1.19877480 14.45596209
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15491071 3.44566259 12.55452566
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99589627 6.40970212 15.24311152
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18740597 8.35488550 12.75775938
9.40959813 3.77105389 15.24378413
5.26150629 2.09691540 15.20362604
5.61279263 4.94659189 16.33628385
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94155627 1.81906654 12.93522148
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49332381 4.24428279 13.94318172
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91879459 3.96557098 12.03357231
2.58763380 0.69298749 8.34566869
1.45940242 0.70016808 14.91886283
0.11913981 1.41836402 7.87318064
8.72466295 2.25871545 15.43017358
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75434900 6.71266453 13.26904741
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65567636 9.20056541 13.85243577
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81687738 8.39022795 12.17024892
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01025007 5.24276348 15.91879065
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64282458 1.95868881 13.02772614
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97966401 4.18219345 13.72497185
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86495588 4.24990156 12.04996981
7.37668040 0.95852859 8.42850966
6.50423002 0.98201727 15.26282099
4.93529930 1.82046514 7.91529682
3.81672015 1.43027022 15.51101759
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.17735403 7.01097714 13.70743085
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62506977 9.54184238 13.91627713
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73971389 8.83720547 12.16206189
7.54638465 6.06966901 8.42733008
6.56223912 5.63687085 15.21037837
5.05150353 6.64868245 7.82850569
4.18955158 5.70665616 15.89048298
5.42418401 3.33836866 16.21223803
5.27456602 2.61572969 13.63377539
8.08641467 7.59171250 16.37666497
1.18596959 3.56344540 15.76087778
1.78056215 6.30883263 14.81397171
6.32524148 5.05356533 17.82581223
4.01694800 6.25891998 18.40920340
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
5.99594271 2.20649583 13.10640449
0.77990010 0.13928833 14.50056675
7.49486361 8.35743461 16.28435593
1.45062591 2.62108264 15.80286627
1.20329567 5.96540498 15.51656831
7.28581062 5.20468843 17.83434717
4.91616330 6.00525574 18.72767460
4.00966412 6.31981993 17.46333167
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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) : 0.4238965E+04 (-0.2386890E+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 = 46095.35551261
-Hartree energ DENC = -76196.43241316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34073681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01766040
eigenvalues EBANDS = -1933.37662119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.96479187 eV
energy without entropy = 4238.94713148 energy(sigma->0) = 4238.95890507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4667494E+04 (-0.4571557E+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 = 46095.35551261
-Hartree energ DENC = -76196.43241316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34073681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01659145
eigenvalues EBANDS = -6600.86979185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.52944774 eV
energy without entropy = -428.54603919 energy(sigma->0) = -428.53497823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5142122E+03 (-0.5119728E+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 = 46095.35551261
-Hartree energ DENC = -76196.43241316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34073681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01703278
eigenvalues EBANDS = -7115.08239608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74161063 eV
energy without entropy = -942.75864341 energy(sigma->0) = -942.74728823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231627E+02 (-0.1226952E+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 = 46095.35551261
-Hartree energ DENC = -76196.43241316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34073681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01662066
eigenvalues EBANDS = -7127.39825329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05787997 eV
energy without entropy = -955.07450062 energy(sigma->0) = -955.06342019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4053517E+00 (-0.4048008E+00)
number of electron 559.9999808 magnetization
augmentation part 51.9115837 magnetization
Broyden mixing:
rms(total) = 0.81303E+01 rms(broyden)= 0.81247E+01
rms(prec ) = 0.84421E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -76196.43241316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34073681
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01645138
eigenvalues EBANDS = -7127.80343574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46323169 eV
energy without entropy = -955.47968308 energy(sigma->0) = -955.46871549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082577E+03 (-0.4707364E+02)
number of electron 559.9999844 magnetization
augmentation part 42.2704795 magnetization
Broyden mixing:
rms(total) = 0.37668E+01 rms(broyden)= 0.37645E+01
rms(prec ) = 0.37996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77500.61575120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.30407911
PAW double counting = 45928.61490376 -45532.01744239
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -5775.57563183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20556301 eV
energy without entropy = -847.21715895 energy(sigma->0) = -847.20942832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4741156E+00 (-0.1452463E+01)
number of electron 559.9999847 magnetization
augmentation part 41.5853655 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77708.29586304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.49101844
PAW double counting = 65634.96472311 -65238.06292341
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5578.91268200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73144739 eV
energy without entropy = -846.74304330 energy(sigma->0) = -846.73531270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3335872E+00 (-0.9694269E-01)
number of electron 559.9999846 magnetization
augmentation part 41.7983087 magnetization
Broyden mixing:
rms(total) = 0.59523E+00 rms(broyden)= 0.59522E+00
rms(prec ) = 0.61255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77803.67807767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.42399012
PAW double counting = 75640.57519510 -75243.73705371
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5487.06619354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39786019 eV
energy without entropy = -846.40945610 energy(sigma->0) = -846.40172550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4877693E-01 (-0.4097543E-01)
number of electron 559.9999846 magnetization
augmentation part 41.7231445 magnetization
Broyden mixing:
rms(total) = 0.85360E-01 rms(broyden)= 0.85314E-01
rms(prec ) = 0.96181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5191 1.0385 1.0385 1.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77927.12131585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33745767
PAW double counting = 83507.93025632 -83111.67057670
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5368.90918420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34908326 eV
energy without entropy = -846.36067917 energy(sigma->0) = -846.35294857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5340430E-02 (-0.7534041E-02)
number of electron 559.9999846 magnetization
augmentation part 41.6795384 magnetization
Broyden mixing:
rms(total) = 0.60212E-01 rms(broyden)= 0.60182E-01
rms(prec ) = 0.68524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.5514 1.6579 1.0281 1.0281 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77950.25834032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89001597
PAW double counting = 83071.03145329 -82674.73345581
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5346.36837633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35442369 eV
energy without entropy = -846.36601960 energy(sigma->0) = -846.35828900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9284960E-03 (-0.6637847E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6930679 magnetization
Broyden mixing:
rms(total) = 0.34962E-01 rms(broyden)= 0.34959E-01
rms(prec ) = 0.43910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5072 2.2070 1.0340 1.0340 1.0106 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77960.52487593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99039055
PAW double counting = 82868.63158690 -82472.25440001
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5336.28047621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35349520 eV
energy without entropy = -846.36509111 energy(sigma->0) = -846.35736050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1660342E-03 (-0.7282172E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6934894 magnetization
Broyden mixing:
rms(total) = 0.12183E-01 rms(broyden)= 0.12170E-01
rms(prec ) = 0.21540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.9171 2.5224 1.1410 1.1410 0.8965 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77977.50774285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13207445
PAW double counting = 82546.87685242 -82150.43354437
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5319.50558039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35366123 eV
energy without entropy = -846.36525714 energy(sigma->0) = -846.35752653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2977876E-02 (-0.4537383E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6986814 magnetization
Broyden mixing:
rms(total) = 0.13903E-01 rms(broyden)= 0.13897E-01
rms(prec ) = 0.18211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
3.1175 2.5431 1.1372 1.1372 1.1398 1.1398 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77990.21898116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.20194115
PAW double counting = 82438.99011164 -82042.49572118
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5306.91826907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35663911 eV
energy without entropy = -846.36823502 energy(sigma->0) = -846.36050441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4216797E-02 (-0.3284219E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6987146 magnetization
Broyden mixing:
rms(total) = 0.98341E-02 rms(broyden)= 0.98251E-02
rms(prec ) = 0.12742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
3.4167 2.4762 2.0253 1.1265 1.1265 1.0241 0.9172 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -77997.88241183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22807388
PAW double counting = 82484.94308381 -82088.44482596
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5299.28905531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36085590 eV
energy without entropy = -846.37245182 energy(sigma->0) = -846.36472121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4540791E-02 (-0.1096419E-03)
number of electron 559.9999846 magnetization
augmentation part 41.6964326 magnetization
Broyden mixing:
rms(total) = 0.34769E-02 rms(broyden)= 0.34712E-02
rms(prec ) = 0.56677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.7490 2.7391 2.5021 1.0887 1.0887 1.0691 1.0691 0.8966 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78005.77324575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26137770
PAW double counting = 82575.49873001 -82179.00873050
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5291.42780767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36539669 eV
energy without entropy = -846.37699261 energy(sigma->0) = -846.36926200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2740708E-02 (-0.4959500E-04)
number of electron 559.9999846 magnetization
augmentation part 41.6951144 magnetization
Broyden mixing:
rms(total) = 0.37687E-02 rms(broyden)= 0.37672E-02
rms(prec ) = 0.44785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
5.3618 2.8269 2.4755 1.0411 1.0411 1.2528 1.0243 1.0243 1.1018 0.9018
0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78010.79660555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26896657
PAW double counting = 82604.95289669 -82208.46744426
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5286.41023036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36813740 eV
energy without entropy = -846.37973332 energy(sigma->0) = -846.37200271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1168873E-02 (-0.2454164E-04)
number of electron 559.9999846 magnetization
augmentation part 41.6949971 magnetization
Broyden mixing:
rms(total) = 0.26327E-02 rms(broyden)= 0.26307E-02
rms(prec ) = 0.30936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
5.6210 2.7965 2.4638 1.0217 1.0217 1.3000 1.1822 1.1822 1.0450 1.0450
0.8231 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78012.11794490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26400605
PAW double counting = 82588.40414746 -82191.91972666
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5285.08406774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36930627 eV
energy without entropy = -846.38090219 energy(sigma->0) = -846.37317158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6292987E-03 (-0.3289583E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6953899 magnetization
Broyden mixing:
rms(total) = 0.14508E-02 rms(broyden)= 0.14506E-02
rms(prec ) = 0.18473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
6.7331 3.0896 2.4979 2.4979 0.9750 0.9750 1.2040 1.2040 1.0274 1.0274
0.9318 0.9318 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78012.70963172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26040164
PAW double counting = 82577.48367738 -82180.99912262
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5284.48953978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36993557 eV
energy without entropy = -846.38153149 energy(sigma->0) = -846.37380088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.6269654E-03 (-0.4193735E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6957079 magnetization
Broyden mixing:
rms(total) = 0.72516E-03 rms(broyden)= 0.72438E-03
rms(prec ) = 0.89045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
7.1115 3.3814 2.5884 2.4702 0.9909 0.9909 1.1828 1.1828 1.0184 1.0184
1.0939 1.0939 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78013.48855542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25756060
PAW double counting = 82570.94033036 -82174.45666230
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.70751529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37056254 eV
energy without entropy = -846.38215845 energy(sigma->0) = -846.37442784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1075011E-03 (-0.3280278E-05)
number of electron 559.9999846 magnetization
augmentation part 41.6954944 magnetization
Broyden mixing:
rms(total) = 0.65340E-03 rms(broyden)= 0.65224E-03
rms(prec ) = 0.73929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8199
7.3760 3.5902 2.7898 2.4739 1.2531 1.2531 0.9853 0.9853 1.2416 0.9191
0.9191 1.0051 1.0051 0.8409 0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78013.66597673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25985865
PAW double counting = 82572.70400246 -82176.22060921
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.53222473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37067004 eV
energy without entropy = -846.38226596 energy(sigma->0) = -846.37453534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4906495E-04 (-0.3362400E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6955750 magnetization
Broyden mixing:
rms(total) = 0.56131E-03 rms(broyden)= 0.56127E-03
rms(prec ) = 0.61119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
7.5002 3.8158 2.8124 2.4519 1.7799 0.9779 0.9779 1.2266 1.2266 0.9568
0.9568 1.0586 1.0586 0.8529 0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78013.73145839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26033295
PAW double counting = 82571.95390996 -82175.46951861
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.46826453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37071910 eV
energy without entropy = -846.38231502 energy(sigma->0) = -846.37458441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2452952E-04 (-0.2392749E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6955993 magnetization
Broyden mixing:
rms(total) = 0.25354E-03 rms(broyden)= 0.25342E-03
rms(prec ) = 0.28774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
7.7524 4.5831 2.9296 2.4954 2.2740 0.9890 0.9890 1.1908 1.1908 1.1355
1.0592 1.0592 0.9301 0.9301 0.9966 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78013.78391046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26090153
PAW double counting = 82574.18298117 -82177.69793065
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.41706474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37074363 eV
energy without entropy = -846.38233955 energy(sigma->0) = -846.37460894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8997813E-05 (-0.1576885E-06)
number of electron 559.9999846 magnetization
augmentation part 41.6955993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46095.35551261
-Hartree energ DENC = -78013.83369307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.26159751
PAW double counting = 82574.76389497 -82178.27859117
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5283.36824039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37075263 eV
energy without entropy = -846.38234855 energy(sigma->0) = -846.37461794
--------------------------------------------------------------------------------------------------------
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 -90.3397 2 -90.3202 3 -90.1939 4 -89.9688 5 -90.1086
6 -90.2387 7 -90.4069 8 -90.2098 9 -90.2627 10 -90.1677
11 -89.9425 12 -90.4781 13 -90.2265 14 -90.3556 15 -90.4726
16 -90.3024 17 -91.2086 18 -89.9825 19 -90.4150 20 -90.2103
21 -90.4980 22 -90.2610 23 -90.1934 24 -90.7377 25 -89.9629
26 -90.5888 27 -90.2047 28 -91.2412 29 -90.8189 30 -90.5915
31 -90.6416 32 -75.4561 33 -76.3597 34 -76.1709 35 -76.0318
36 -76.4681 37 -76.1532 38 -76.1629 39 -75.8965 40 -76.0771
41 -76.2759 42 -76.0863 43 -75.7683 44 -76.2192 45 -76.3338
46 -76.2227 47 -76.7926 48 -75.4836 49 -76.0190 50 -76.1225
51 -76.1464 52 -76.4388 53 -76.2288 54 -76.1785 55 -76.1939
56 -76.0658 57 -76.3344 58 -76.0669 59 -76.3663 60 -76.1450
61 -76.0964 62 -76.5991 63 -75.4857 64 -76.5213 65 -76.1528
66 -76.9558 67 -76.5200 68 -76.4475 69 -76.1370 70 -76.6469
71 -76.0882 72 -76.4028 73 -76.0725 74 -76.5759 75 -76.2929
76 -76.7624 77 -76.3086 78 -76.3294 79 -75.5092 80 -76.1305
81 -76.1082 82 -76.5740 83 -76.5051 84 -76.2581 85 -76.1802
86 -76.9816 87 -76.0649 88 -76.5827 89 -76.0555 90 -76.5233
91 -76.2002 92 -76.2887 93 -76.2087 94 -76.1719 95 -76.5035
96 -76.5064 97 -76.4061 98 -76.3521 99 -75.9894 100 -76.3842
101 -74.5416 102 -38.9433 103 -40.6762 104 -38.9795 105 -40.6345
106 -38.9567 107 -40.7228 108 -38.9846 109 -40.7065 110 -40.4646
111 -40.3686 112 -40.6450 113 -40.2189 114 -40.0947 115 -40.6113
116 -38.5266 117 -39.0404
E-fermi : -1.1838 XC(G=0): -6.1367 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4617 2.00000
2 -21.8900 2.00000
3 -21.8631 2.00000
4 -21.7615 2.00000
5 -21.6583 2.00000
6 -21.6360 2.00000
7 -21.5854 2.00000
8 -21.5019 2.00000
9 -21.4733 2.00000
10 -21.4315 2.00000
11 -21.4060 2.00000
12 -21.3783 2.00000
13 -21.3218 2.00000
14 -21.2279 2.00000
15 -21.1409 2.00000
16 -21.1215 2.00000
17 -21.1026 2.00000
18 -21.0944 2.00000
19 -21.0495 2.00000
20 -21.0418 2.00000
21 -20.9791 2.00000
22 -20.9086 2.00000
23 -20.8970 2.00000
24 -20.7993 2.00000
25 -20.7786 2.00000
26 -20.7286 2.00000
27 -20.6524 2.00000
28 -20.5969 2.00000
29 -20.5571 2.00000
30 -20.5295 2.00000
31 -20.4399 2.00000
32 -20.4381 2.00000
33 -20.4246 2.00000
34 -20.3906 2.00000
35 -20.3496 2.00000
36 -20.3487 2.00000
37 -20.3174 2.00000
38 -20.2762 2.00000
39 -20.1887 2.00000
40 -20.1769 2.00000
41 -20.1684 2.00000
42 -20.1541 2.00000
43 -20.1257 2.00000
44 -20.0918 2.00000
45 -20.0569 2.00000
46 -20.0258 2.00000
47 -20.0012 2.00000
48 -19.9931 2.00000
49 -19.9764 2.00000
50 -19.9510 2.00000
51 -19.9206 2.00000
52 -19.9147 2.00000
53 -19.9064 2.00000
54 -19.8795 2.00000
55 -19.8711 2.00000
56 -19.8341 2.00000
57 -19.8266 2.00000
58 -19.8010 2.00000
59 -19.7878 2.00000
60 -19.7682 2.00000
61 -19.7558 2.00000
62 -19.7122 2.00000
63 -19.6987 2.00000
64 -19.6890 2.00000
65 -19.6777 2.00000
66 -19.6701 2.00000
67 -19.5927 2.00000
68 -19.5633 2.00000
69 -19.5563 2.00000
70 -19.2139 2.00000
71 -11.7430 2.00000
72 -11.3219 2.00000
73 -11.1988 2.00000
74 -11.0076 2.00000
75 -10.9622 2.00000
76 -10.9358 2.00000
77 -10.8968 2.00000
78 -10.8013 2.00000
79 -10.7899 2.00000
80 -10.7601 2.00000
81 -10.5230 2.00000
82 -10.1346 2.00000
83 -10.0244 2.00000
84 -9.9944 2.00000
85 -9.9897 2.00000
86 -9.9675 2.00000
87 -9.9584 2.00000
88 -9.8913 2.00000
89 -9.8839 2.00000
90 -9.7338 2.00000
91 -9.6743 2.00000
92 -9.5070 2.00000
93 -9.1942 2.00000
94 -9.0980 2.00000
95 -8.9734 2.00000
96 -8.9452 2.00000
97 -8.8843 2.00000
98 -8.8489 2.00000
99 -8.7849 2.00000
100 -8.7544 2.00000
101 -8.7264 2.00000
102 -8.6577 2.00000
103 -8.6130 2.00000
104 -8.5450 2.00000
105 -8.4850 2.00000
106 -8.3897 2.00000
107 -8.3843 2.00000
108 -8.3084 2.00000
109 -8.1963 2.00000
110 -8.1415 2.00000
111 -8.1346 2.00000
112 -8.0706 2.00000
113 -8.0466 2.00000
114 -8.0216 2.00000
115 -8.0121 2.00000
116 -7.9734 2.00000
117 -7.9684 2.00000
118 -7.9396 2.00000
119 -7.9212 2.00000
120 -7.9071 2.00000
121 -7.8956 2.00000
122 -7.8646 2.00000
123 -7.8426 2.00000
124 -7.8003 2.00000
125 -7.7706 2.00000
126 -7.7491 2.00000
127 -7.7167 2.00000
128 -7.6977 2.00000
129 -7.6484 2.00000
130 -7.6230 2.00000
131 -7.5687 2.00000
132 -7.5340 2.00000
133 -7.4983 2.00000
134 -7.4950 2.00000
135 -7.4419 2.00000
136 -7.3959 2.00000
137 -7.3592 2.00000
138 -7.2968 2.00000
139 -7.2115 2.00000
140 -7.0969 2.00000
141 -6.9623 2.00000
142 -6.6440 2.00000
143 -6.2947 2.00000
144 -6.0121 2.00000
145 -5.9479 2.00000
146 -5.8344 2.00000
147 -5.7688 2.00000
148 -5.7430 2.00000
149 -5.7114 2.00000
150 -5.6859 2.00000
151 -5.6420 2.00000
152 -5.6294 2.00000
153 -5.5793 2.00000
154 -5.5337 2.00000
155 -5.5169 2.00000
156 -5.4820 2.00000
157 -5.4697 2.00000
158 -5.4638 2.00000
159 -5.4128 2.00000
160 -5.4087 2.00000
161 -5.3891 2.00000
162 -5.3714 2.00000
163 -5.3596 2.00000
164 -5.3207 2.00000
165 -5.2628 2.00000
166 -5.2446 2.00000
167 -5.2264 2.00000
168 -5.1617 2.00000
169 -5.1132 2.00000
170 -5.0861 2.00000
171 -5.0700 2.00000
172 -5.0531 2.00000
173 -5.0334 2.00000
174 -5.0181 2.00000
175 -4.9876 2.00000
176 -4.9493 2.00000
177 -4.9251 2.00000
178 -4.9067 2.00000
179 -4.8868 2.00000
180 -4.8725 2.00000
181 -4.8513 2.00000
182 -4.8264 2.00000
183 -4.8175 2.00000
184 -4.7850 2.00000
185 -4.7588 2.00000
186 -4.7274 2.00000
187 -4.7245 2.00000
188 -4.7188 2.00000
189 -4.6957 2.00000
190 -4.6783 2.00000
191 -4.6421 2.00000
192 -4.6277 2.00000
193 -4.6073 2.00000
194 -4.5917 2.00000
195 -4.5515 2.00000
196 -4.5301 2.00000
197 -4.5178 2.00000
198 -4.4771 2.00000
199 -4.4567 2.00000
200 -4.4319 2.00000
201 -4.4145 2.00000
202 -4.3832 2.00000
203 -4.3716 2.00000
204 -4.3394 2.00000
205 -4.3368 2.00000
206 -4.3080 2.00000
207 -4.2985 2.00000
208 -4.2587 2.00000
209 -4.2523 2.00000
210 -4.2297 2.00000
211 -4.1864 2.00000
212 -4.1600 2.00000
213 -4.1304 2.00000
214 -4.0973 2.00000
215 -4.0801 2.00000
216 -4.0444 2.00000
217 -4.0246 2.00000
218 -3.9958 2.00000
219 -3.9678 2.00000
220 -3.9445 2.00000
221 -3.9257 2.00000
222 -3.9162 2.00000
223 -3.8803 2.00000
224 -3.8510 2.00000
225 -3.8365 2.00000
226 -3.8337 2.00000
227 -3.8008 2.00000
228 -3.7962 2.00000
229 -3.7575 2.00000
230 -3.7520 2.00000
231 -3.7248 2.00000
232 -3.7164 2.00000
233 -3.6776 2.00000
234 -3.6470 2.00000
235 -3.6295 2.00000
236 -3.6113 2.00000
237 -3.5878 2.00000
238 -3.5679 2.00000
239 -3.5277 2.00000
240 -3.5159 2.00000
241 -3.4903 2.00000
242 -3.4726 2.00000
243 -3.4355 2.00000
244 -3.4135 2.00000
245 -3.4025 2.00000
246 -3.3784 2.00000
247 -3.3592 2.00000
248 -3.3306 2.00000
249 -3.3213 2.00000
250 -3.2872 2.00000
251 -3.2631 2.00000
252 -3.2468 2.00000
253 -3.2215 2.00000
254 -3.2163 2.00000
255 -3.1776 2.00000
256 -3.1685 2.00000
257 -3.1510 2.00000
258 -3.1226 2.00000
259 -3.0993 2.00000
260 -3.0848 2.00000
261 -3.0708 2.00000
262 -3.0476 2.00000
263 -3.0254 2.00000
264 -2.9944 2.00000
265 -2.9912 2.00000
266 -2.9648 2.00000
267 -2.9277 2.00000
268 -2.8865 2.00000
269 -2.8588 2.00000
270 -2.8203 2.00000
271 -2.7529 2.00000
272 -2.7411 2.00000
273 -2.7134 2.00000
274 -2.6786 2.00000
275 -2.5770 2.00000
276 -2.5209 2.00000
277 -2.5187 2.00000
278 -2.4889 2.00000
279 -2.4418 2.00000
280 -1.3522 2.00009
281 2.5145 -0.00000
282 3.1165 -0.00000
283 3.6135 -0.00000
284 4.0182 -0.00000
285 4.3398 0.00000
286 4.4497 0.00000
287 4.4835 0.00000
288 4.5415 0.00000
289 4.5984 0.00000
290 4.8309 0.00000
291 4.8633 0.00000
292 5.0159 0.00000
293 5.1476 0.00000
294 5.1750 0.00000
295 5.2188 0.00000
296 5.2801 0.00000
297 5.3475 0.00000
298 5.3828 0.00000
299 5.4590 0.00000
300 5.5109 0.00000
301 5.6092 0.00000
302 5.6601 0.00000
303 5.7223 0.00000
304 5.7502 0.00000
305 5.8270 0.00000
306 5.8688 0.00000
307 5.9546 0.00000
308 6.0207 0.00000
309 6.0661 0.00000
310 6.0979 0.00000
311 6.1961 0.00000
312 6.2079 0.00000
313 6.2232 0.00000
314 6.2405 0.00000
315 6.3136 0.00000
316 6.3327 0.00000
317 6.3622 0.00000
318 6.4186 0.00000
319 6.4260 0.00000
320 6.4576 0.00000
321 6.5233 0.00000
322 6.5709 0.00000
323 6.6008 0.00000
324 6.6115 0.00000
325 6.6192 0.00000
326 6.6417 0.00000
327 6.6599 0.00000
328 6.7485 0.00000
329 6.7551 0.00000
330 6.7875 0.00000
331 6.8026 0.00000
332 6.8187 0.00000
333 6.8695 0.00000
334 6.8831 0.00000
335 6.9073 0.00000
336 6.9223 0.00000
337 6.9822 0.00000
338 7.0106 0.00000
339 7.0469 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4453 2.00000
2 -21.9422 2.00000
3 -21.8180 2.00000
4 -21.7303 2.00000
5 -21.7166 2.00000
6 -21.6193 2.00000
7 -21.5675 2.00000
8 -21.5243 2.00000
9 -21.4473 2.00000
10 -21.3963 2.00000
11 -21.3484 2.00000
12 -21.3354 2.00000
13 -21.3163 2.00000
14 -21.3077 2.00000
15 -21.2796 2.00000
16 -21.2512 2.00000
17 -21.2158 2.00000
18 -21.1708 2.00000
19 -20.9978 2.00000
20 -20.9696 2.00000
21 -20.8704 2.00000
22 -20.8449 2.00000
23 -20.8088 2.00000
24 -20.8012 2.00000
25 -20.7087 2.00000
26 -20.6961 2.00000
27 -20.6574 2.00000
28 -20.6290 2.00000
29 -20.6045 2.00000
30 -20.5373 2.00000
31 -20.4807 2.00000
32 -20.4495 2.00000
33 -20.4003 2.00000
34 -20.3705 2.00000
35 -20.3356 2.00000
36 -20.3112 2.00000
37 -20.2591 2.00000
38 -20.2531 2.00000
39 -20.2216 2.00000
40 -20.2117 2.00000
41 -20.1682 2.00000
42 -20.1373 2.00000
43 -20.0817 2.00000
44 -20.0560 2.00000
45 -20.0459 2.00000
46 -20.0319 2.00000
47 -20.0170 2.00000
48 -20.0060 2.00000
49 -19.9907 2.00000
50 -19.9742 2.00000
51 -19.9361 2.00000
52 -19.9187 2.00000
53 -19.9030 2.00000
54 -19.8900 2.00000
55 -19.8721 2.00000
56 -19.8425 2.00000
57 -19.8361 2.00000
58 -19.7927 2.00000
59 -19.7799 2.00000
60 -19.7695 2.00000
61 -19.7653 2.00000
62 -19.7534 2.00000
63 -19.7446 2.00000
64 -19.6903 2.00000
65 -19.6851 2.00000
66 -19.6659 2.00000
67 -19.5832 2.00000
68 -19.5625 2.00000
69 -19.5551 2.00000
70 -19.2148 2.00000
71 -11.5298 2.00000
72 -11.4070 2.00000
73 -11.2466 2.00000
74 -11.1047 2.00000
75 -11.0007 2.00000
76 -10.9411 2.00000
77 -10.7210 2.00000
78 -10.6747 2.00000
79 -10.6208 2.00000
80 -10.6017 2.00000
81 -10.5805 2.00000
82 -10.5366 2.00000
83 -10.4481 2.00000
84 -10.3801 2.00000
85 -10.0611 2.00000
86 -9.9621 2.00000
87 -9.8974 2.00000
88 -9.7825 2.00000
89 -9.6082 2.00000
90 -9.3420 2.00000
91 -9.2889 2.00000
92 -9.2426 2.00000
93 -9.2073 2.00000
94 -9.1953 2.00000
95 -9.1853 2.00000
96 -9.1297 2.00000
97 -9.0941 2.00000
98 -8.9720 2.00000
99 -8.7976 2.00000
100 -8.7591 2.00000
101 -8.6925 2.00000
102 -8.6867 2.00000
103 -8.6435 2.00000
104 -8.5661 2.00000
105 -8.5055 2.00000
106 -8.3879 2.00000
107 -8.3213 2.00000
108 -8.2743 2.00000
109 -8.2026 2.00000
110 -8.1427 2.00000
111 -8.0926 2.00000
112 -8.0529 2.00000
113 -8.0476 2.00000
114 -8.0305 2.00000
115 -7.9961 2.00000
116 -7.9797 2.00000
117 -7.9377 2.00000
118 -7.9304 2.00000
119 -7.8950 2.00000
120 -7.8821 2.00000
121 -7.8522 2.00000
122 -7.8369 2.00000
123 -7.8098 2.00000
124 -7.7992 2.00000
125 -7.7638 2.00000
126 -7.7547 2.00000
127 -7.7387 2.00000
128 -7.7106 2.00000
129 -7.6849 2.00000
130 -7.6514 2.00000
131 -7.5865 2.00000
132 -7.5527 2.00000
133 -7.5265 2.00000
134 -7.4788 2.00000
135 -7.4506 2.00000
136 -7.4355 2.00000
137 -7.3703 2.00000
138 -7.3522 2.00000
139 -7.1972 2.00000
140 -7.0606 2.00000
141 -6.9388 2.00000
142 -6.6871 2.00000
143 -6.2173 2.00000
144 -6.0475 2.00000
145 -5.9501 2.00000
146 -5.8380 2.00000
147 -5.7844 2.00000
148 -5.7424 2.00000
149 -5.7202 2.00000
150 -5.6833 2.00000
151 -5.6681 2.00000
152 -5.6240 2.00000
153 -5.5868 2.00000
154 -5.5472 2.00000
155 -5.5326 2.00000
156 -5.4640 2.00000
157 -5.4164 2.00000
158 -5.3997 2.00000
159 -5.3748 2.00000
160 -5.3663 2.00000
161 -5.3526 2.00000
162 -5.3200 2.00000
163 -5.2983 2.00000
164 -5.2652 2.00000
165 -5.2601 2.00000
166 -5.2317 2.00000
167 -5.2059 2.00000
168 -5.1811 2.00000
169 -5.1589 2.00000
170 -5.1416 2.00000
171 -5.1041 2.00000
172 -5.0902 2.00000
173 -5.0628 2.00000
174 -5.0444 2.00000
175 -5.0256 2.00000
176 -5.0027 2.00000
177 -4.9976 2.00000
178 -4.9617 2.00000
179 -4.9369 2.00000
180 -4.8862 2.00000
181 -4.8582 2.00000
182 -4.8403 2.00000
183 -4.7975 2.00000
184 -4.7820 2.00000
185 -4.7577 2.00000
186 -4.7266 2.00000
187 -4.7087 2.00000
188 -4.6973 2.00000
189 -4.6725 2.00000
190 -4.6436 2.00000
191 -4.6361 2.00000
192 -4.6007 2.00000
193 -4.5460 2.00000
194 -4.5413 2.00000
195 -4.5273 2.00000
196 -4.5148 2.00000
197 -4.4872 2.00000
198 -4.4728 2.00000
199 -4.4478 2.00000
200 -4.4302 2.00000
201 -4.3981 2.00000
202 -4.3789 2.00000
203 -4.3609 2.00000
204 -4.3381 2.00000
205 -4.3061 2.00000
206 -4.2946 2.00000
207 -4.2703 2.00000
208 -4.2502 2.00000
209 -4.2407 2.00000
210 -4.2156 2.00000
211 -4.1782 2.00000
212 -4.1508 2.00000
213 -4.1317 2.00000
214 -4.1143 2.00000
215 -4.0925 2.00000
216 -4.0793 2.00000
217 -4.0734 2.00000
218 -4.0566 2.00000
219 -3.9775 2.00000
220 -3.9516 2.00000
221 -3.9311 2.00000
222 -3.8916 2.00000
223 -3.8860 2.00000
224 -3.8690 2.00000
225 -3.8479 2.00000
226 -3.8410 2.00000
227 -3.8216 2.00000
228 -3.8010 2.00000
229 -3.7884 2.00000
230 -3.7571 2.00000
231 -3.7354 2.00000
232 -3.7105 2.00000
233 -3.6935 2.00000
234 -3.6762 2.00000
235 -3.6579 2.00000
236 -3.6218 2.00000
237 -3.6158 2.00000
238 -3.5867 2.00000
239 -3.5602 2.00000
240 -3.5202 2.00000
241 -3.5115 2.00000
242 -3.4444 2.00000
243 -3.4288 2.00000
244 -3.3896 2.00000
245 -3.3702 2.00000
246 -3.3682 2.00000
247 -3.3415 2.00000
248 -3.3165 2.00000
249 -3.3132 2.00000
250 -3.2927 2.00000
251 -3.2617 2.00000
252 -3.2441 2.00000
253 -3.2226 2.00000
254 -3.1928 2.00000
255 -3.1733 2.00000
256 -3.1521 2.00000
257 -3.1297 2.00000
258 -3.0985 2.00000
259 -3.0961 2.00000
260 -3.0776 2.00000
261 -3.0678 2.00000
262 -3.0393 2.00000
263 -3.0154 2.00000
264 -3.0101 2.00000
265 -2.9999 2.00000
266 -2.9451 2.00000
267 -2.9215 2.00000
268 -2.8990 2.00000
269 -2.8845 2.00000
270 -2.8097 2.00000
271 -2.7936 2.00000
272 -2.7537 2.00000
273 -2.6788 2.00000
274 -2.6486 2.00000
275 -2.6008 2.00000
276 -2.5328 2.00000
277 -2.5292 2.00000
278 -2.4918 2.00000
279 -2.4827 2.00000
280 -1.3518 1.99906
281 2.7801 -0.00000
282 3.5630 -0.00000
283 3.6466 -0.00000
284 3.7285 -0.00000
285 3.9677 -0.00000
286 4.1840 0.00000
287 4.3372 0.00000
288 4.6966 0.00000
289 4.7383 0.00000
290 4.7551 0.00000
291 4.8065 0.00000
292 4.8193 0.00000
293 4.9078 0.00000
294 5.1111 0.00000
295 5.1941 0.00000
296 5.2903 0.00000
297 5.3703 0.00000
298 5.4884 0.00000
299 5.5368 0.00000
300 5.6143 0.00000
301 5.6579 0.00000
302 5.7348 0.00000
303 5.7549 0.00000
304 5.7922 0.00000
305 5.8427 0.00000
306 5.9116 0.00000
307 5.9640 0.00000
308 6.0017 0.00000
309 6.0648 0.00000
310 6.1133 0.00000
311 6.1316 0.00000
312 6.1720 0.00000
313 6.2354 0.00000
314 6.2954 0.00000
315 6.3531 0.00000
316 6.3763 0.00000
317 6.4016 0.00000
318 6.4362 0.00000
319 6.5173 0.00000
320 6.5389 0.00000
321 6.5505 0.00000
322 6.5686 0.00000
323 6.6047 0.00000
324 6.6218 0.00000
325 6.6364 0.00000
326 6.6792 0.00000
327 6.7249 0.00000
328 6.7560 0.00000
329 6.7684 0.00000
330 6.7859 0.00000
331 6.8190 0.00000
332 6.8381 0.00000
333 6.8618 0.00000
334 6.8873 0.00000
335 6.9032 0.00000
336 6.9400 0.00000
337 6.9454 0.00000
338 6.9795 0.00000
339 6.9872 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4490 2.00000
2 -21.8985 2.00000
3 -21.8300 2.00000
4 -21.7688 2.00000
5 -21.7395 2.00000
6 -21.5881 2.00000
7 -21.5642 2.00000
8 -21.5027 2.00000
9 -21.4571 2.00000
10 -21.3882 2.00000
11 -21.3816 2.00000
12 -21.3489 2.00000
13 -21.3086 2.00000
14 -21.2955 2.00000
15 -21.2773 2.00000
16 -21.2453 2.00000
17 -21.2236 2.00000
18 -21.1121 2.00000
19 -21.0360 2.00000
20 -20.9815 2.00000
21 -20.8985 2.00000
22 -20.8653 2.00000
23 -20.8107 2.00000
24 -20.7701 2.00000
25 -20.7204 2.00000
26 -20.7095 2.00000
27 -20.6483 2.00000
28 -20.5929 2.00000
29 -20.5890 2.00000
30 -20.5587 2.00000
31 -20.5071 2.00000
32 -20.4295 2.00000
33 -20.4261 2.00000
34 -20.3898 2.00000
35 -20.3412 2.00000
36 -20.2780 2.00000
37 -20.2541 2.00000
38 -20.2501 2.00000
39 -20.2308 2.00000
40 -20.2138 2.00000
41 -20.1739 2.00000
42 -20.1346 2.00000
43 -20.0900 2.00000
44 -20.0602 2.00000
45 -20.0550 2.00000
46 -20.0228 2.00000
47 -20.0138 2.00000
48 -19.9744 2.00000
49 -19.9628 2.00000
50 -19.9263 2.00000
51 -19.9177 2.00000
52 -19.9075 2.00000
53 -19.9037 2.00000
54 -19.8860 2.00000
55 -19.8702 2.00000
56 -19.8564 2.00000
57 -19.8473 2.00000
58 -19.8110 2.00000
59 -19.8047 2.00000
60 -19.7927 2.00000
61 -19.7747 2.00000
62 -19.7572 2.00000
63 -19.7049 2.00000
64 -19.6829 2.00000
65 -19.6657 2.00000
66 -19.6451 2.00000
67 -19.6352 2.00000
68 -19.6080 2.00000
69 -19.5429 2.00000
70 -19.2139 2.00000
71 -11.5636 2.00000
72 -11.4629 2.00000
73 -11.2431 2.00000
74 -11.0761 2.00000
75 -10.9113 2.00000
76 -10.9062 2.00000
77 -10.7669 2.00000
78 -10.6861 2.00000
79 -10.6203 2.00000
80 -10.5471 2.00000
81 -10.5388 2.00000
82 -10.5135 2.00000
83 -10.4828 2.00000
84 -10.4746 2.00000
85 -9.9827 2.00000
86 -9.9629 2.00000
87 -9.9356 2.00000
88 -9.8748 2.00000
89 -9.4445 2.00000
90 -9.3580 2.00000
91 -9.3255 2.00000
92 -9.2888 2.00000
93 -9.2347 2.00000
94 -9.2146 2.00000
95 -9.1470 2.00000
96 -9.1269 2.00000
97 -9.1125 2.00000
98 -8.8997 2.00000
99 -8.8507 2.00000
100 -8.7167 2.00000
101 -8.6133 2.00000
102 -8.5773 2.00000
103 -8.5027 2.00000
104 -8.4564 2.00000
105 -8.4438 2.00000
106 -8.4131 2.00000
107 -8.3869 2.00000
108 -8.3725 2.00000
109 -8.3596 2.00000
110 -8.3116 2.00000
111 -8.1814 2.00000
112 -8.1696 2.00000
113 -8.0925 2.00000
114 -8.0521 2.00000
115 -8.0275 2.00000
116 -7.9800 2.00000
117 -7.9480 2.00000
118 -7.8899 2.00000
119 -7.8791 2.00000
120 -7.8650 2.00000
121 -7.8481 2.00000
122 -7.8176 2.00000
123 -7.7929 2.00000
124 -7.7885 2.00000
125 -7.7670 2.00000
126 -7.7428 2.00000
127 -7.7142 2.00000
128 -7.6996 2.00000
129 -7.6466 2.00000
130 -7.6242 2.00000
131 -7.6051 2.00000
132 -7.5875 2.00000
133 -7.5367 2.00000
134 -7.5168 2.00000
135 -7.4153 2.00000
136 -7.3983 2.00000
137 -7.3767 2.00000
138 -7.3483 2.00000
139 -7.1866 2.00000
140 -7.1287 2.00000
141 -6.9692 2.00000
142 -6.6371 2.00000
143 -6.2465 2.00000
144 -6.0281 2.00000
145 -5.9714 2.00000
146 -5.8718 2.00000
147 -5.7552 2.00000
148 -5.6751 2.00000
149 -5.6642 2.00000
150 -5.6209 2.00000
151 -5.6166 2.00000
152 -5.5849 2.00000
153 -5.5711 2.00000
154 -5.5532 2.00000
155 -5.5305 2.00000
156 -5.4930 2.00000
157 -5.4760 2.00000
158 -5.4256 2.00000
159 -5.4166 2.00000
160 -5.3971 2.00000
161 -5.3692 2.00000
162 -5.3397 2.00000
163 -5.3105 2.00000
164 -5.2526 2.00000
165 -5.2214 2.00000
166 -5.1950 2.00000
167 -5.1827 2.00000
168 -5.1684 2.00000
169 -5.1494 2.00000
170 -5.1187 2.00000
171 -5.0963 2.00000
172 -5.0804 2.00000
173 -5.0541 2.00000
174 -5.0266 2.00000
175 -5.0046 2.00000
176 -4.9752 2.00000
177 -4.9392 2.00000
178 -4.9264 2.00000
179 -4.9146 2.00000
180 -4.8593 2.00000
181 -4.8312 2.00000
182 -4.8237 2.00000
183 -4.8165 2.00000
184 -4.7944 2.00000
185 -4.7827 2.00000
186 -4.7540 2.00000
187 -4.7437 2.00000
188 -4.7173 2.00000
189 -4.6974 2.00000
190 -4.6660 2.00000
191 -4.6484 2.00000
192 -4.6135 2.00000
193 -4.6067 2.00000
194 -4.5888 2.00000
195 -4.5648 2.00000
196 -4.5356 2.00000
197 -4.5092 2.00000
198 -4.4894 2.00000
199 -4.4585 2.00000
200 -4.4294 2.00000
201 -4.4005 2.00000
202 -4.3616 2.00000
203 -4.3480 2.00000
204 -4.3210 2.00000
205 -4.3007 2.00000
206 -4.2828 2.00000
207 -4.2535 2.00000
208 -4.2292 2.00000
209 -4.2141 2.00000
210 -4.1640 2.00000
211 -4.1517 2.00000
212 -4.1475 2.00000
213 -4.1298 2.00000
214 -4.1119 2.00000
215 -4.0903 2.00000
216 -4.0690 2.00000
217 -4.0430 2.00000
218 -4.0145 2.00000
219 -4.0109 2.00000
220 -3.9938 2.00000
221 -3.9823 2.00000
222 -3.9535 2.00000
223 -3.9287 2.00000
224 -3.9072 2.00000
225 -3.9011 2.00000
226 -3.8442 2.00000
227 -3.8149 2.00000
228 -3.8050 2.00000
229 -3.7425 2.00000
230 -3.7297 2.00000
231 -3.7068 2.00000
232 -3.7030 2.00000
233 -3.6948 2.00000
234 -3.6563 2.00000
235 -3.6163 2.00000
236 -3.6100 2.00000
237 -3.6062 2.00000
238 -3.5663 2.00000
239 -3.5158 2.00000
240 -3.4799 2.00000
241 -3.4741 2.00000
242 -3.4463 2.00000
243 -3.4438 2.00000
244 -3.4301 2.00000
245 -3.4132 2.00000
246 -3.3428 2.00000
247 -3.3375 2.00000
248 -3.3051 2.00000
249 -3.2931 2.00000
250 -3.2867 2.00000
251 -3.2602 2.00000
252 -3.2521 2.00000
253 -3.2330 2.00000
254 -3.2263 2.00000
255 -3.1802 2.00000
256 -3.1628 2.00000
257 -3.1534 2.00000
258 -3.1423 2.00000
259 -3.1197 2.00000
260 -3.1159 2.00000
261 -3.0871 2.00000
262 -3.0527 2.00000
263 -3.0095 2.00000
264 -2.9859 2.00000
265 -2.9706 2.00000
266 -2.9417 2.00000
267 -2.9163 2.00000
268 -2.9062 2.00000
269 -2.8967 2.00000
270 -2.8579 2.00000
271 -2.7743 2.00000
272 -2.7346 2.00000
273 -2.6952 2.00000
274 -2.6388 2.00000
275 -2.6297 2.00000
276 -2.5315 2.00000
277 -2.5123 2.00000
278 -2.4960 2.00000
279 -2.4641 2.00000
280 -1.3526 2.00097
281 2.9989 -0.00000
282 3.2423 -0.00000
283 3.6102 -0.00000
284 3.6500 -0.00000
285 4.0684 -0.00000
286 4.0902 -0.00000
287 4.3797 0.00000
288 4.6241 0.00000
289 4.7425 0.00000
290 4.7622 0.00000
291 4.8058 0.00000
292 4.8730 0.00000
293 5.0801 0.00000
294 5.1812 0.00000
295 5.2833 0.00000
296 5.3372 0.00000
297 5.4367 0.00000
298 5.4908 0.00000
299 5.5356 0.00000
300 5.5805 0.00000
301 5.6206 0.00000
302 5.6505 0.00000
303 5.6790 0.00000
304 5.7573 0.00000
305 5.8830 0.00000
306 5.8973 0.00000
307 5.9109 0.00000
308 5.9439 0.00000
309 6.0210 0.00000
310 6.0356 0.00000
311 6.1798 0.00000
312 6.2265 0.00000
313 6.2549 0.00000
314 6.3085 0.00000
315 6.3722 0.00000
316 6.4107 0.00000
317 6.4336 0.00000
318 6.4488 0.00000
319 6.4580 0.00000
320 6.4884 0.00000
321 6.5149 0.00000
322 6.5346 0.00000
323 6.6002 0.00000
324 6.6263 0.00000
325 6.6585 0.00000
326 6.6753 0.00000
327 6.7061 0.00000
328 6.7330 0.00000
329 6.7588 0.00000
330 6.7863 0.00000
331 6.8092 0.00000
332 6.8320 0.00000
333 6.8448 0.00000
334 6.9099 0.00000
335 6.9250 0.00000
336 6.9595 0.00000
337 6.9811 0.00000
338 7.0470 0.00000
339 7.0653 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4336 2.00000
2 -21.9152 2.00000
3 -21.8277 2.00000
4 -21.7382 2.00000
5 -21.6790 2.00000
6 -21.6539 2.00000
7 -21.5819 2.00000
8 -21.5123 2.00000
9 -21.4932 2.00000
10 -21.4566 2.00000
11 -21.4082 2.00000
12 -21.3750 2.00000
13 -21.3170 2.00000
14 -21.2908 2.00000
15 -21.2332 2.00000
16 -21.1951 2.00000
17 -21.1296 2.00000
18 -21.1092 2.00000
19 -21.0854 2.00000
20 -20.9863 2.00000
21 -20.9468 2.00000
22 -20.9173 2.00000
23 -20.8233 2.00000
24 -20.7698 2.00000
25 -20.7329 2.00000
26 -20.6752 2.00000
27 -20.6416 2.00000
28 -20.5673 2.00000
29 -20.5293 2.00000
30 -20.4903 2.00000
31 -20.4789 2.00000
32 -20.4230 2.00000
33 -20.4193 2.00000
34 -20.3919 2.00000
35 -20.3538 2.00000
36 -20.3152 2.00000
37 -20.2589 2.00000
38 -20.2151 2.00000
39 -20.1823 2.00000
40 -20.1308 2.00000
41 -20.1289 2.00000
42 -20.1128 2.00000
43 -20.0955 2.00000
44 -20.0788 2.00000
45 -20.0656 2.00000
46 -20.0553 2.00000
47 -20.0335 2.00000
48 -20.0133 2.00000
49 -19.9930 2.00000
50 -19.9549 2.00000
51 -19.9447 2.00000
52 -19.9097 2.00000
53 -19.8970 2.00000
54 -19.8939 2.00000
55 -19.8708 2.00000
56 -19.8578 2.00000
57 -19.8443 2.00000
58 -19.8184 2.00000
59 -19.8030 2.00000
60 -19.7773 2.00000
61 -19.7649 2.00000
62 -19.7597 2.00000
63 -19.7553 2.00000
64 -19.7422 2.00000
65 -19.6520 2.00000
66 -19.6358 2.00000
67 -19.6293 2.00000
68 -19.6061 2.00000
69 -19.5410 2.00000
70 -19.2146 2.00000
71 -11.4198 2.00000
72 -11.2397 2.00000
73 -11.1737 2.00000
74 -11.1246 2.00000
75 -11.0917 2.00000
76 -10.9195 2.00000
77 -10.8720 2.00000
78 -10.8472 2.00000
79 -10.7778 2.00000
80 -10.7167 2.00000
81 -10.5261 2.00000
82 -10.4334 2.00000
83 -10.3508 2.00000
84 -10.3046 2.00000
85 -10.0214 2.00000
86 -10.0023 2.00000
87 -9.8637 2.00000
88 -9.7477 2.00000
89 -9.5385 2.00000
90 -9.4855 2.00000
91 -9.4279 2.00000
92 -9.2877 2.00000
93 -9.2670 2.00000
94 -9.1428 2.00000
95 -9.1074 2.00000
96 -8.9997 2.00000
97 -8.9215 2.00000
98 -8.8186 2.00000
99 -8.8120 2.00000
100 -8.7833 2.00000
101 -8.7322 2.00000
102 -8.6734 2.00000
103 -8.6426 2.00000
104 -8.5097 2.00000
105 -8.4645 2.00000
106 -8.4428 2.00000
107 -8.3800 2.00000
108 -8.3687 2.00000
109 -8.3387 2.00000
110 -8.2506 2.00000
111 -8.1847 2.00000
112 -8.1159 2.00000
113 -8.0071 2.00000
114 -8.0022 2.00000
115 -7.9799 2.00000
116 -7.9700 2.00000
117 -7.9403 2.00000
118 -7.9077 2.00000
119 -7.9008 2.00000
120 -7.8691 2.00000
121 -7.8540 2.00000
122 -7.8385 2.00000
123 -7.8186 2.00000
124 -7.7972 2.00000
125 -7.7834 2.00000
126 -7.7384 2.00000
127 -7.7053 2.00000
128 -7.6714 2.00000
129 -7.6603 2.00000
130 -7.6556 2.00000
131 -7.6185 2.00000
132 -7.5892 2.00000
133 -7.5300 2.00000
134 -7.5245 2.00000
135 -7.4723 2.00000
136 -7.4129 2.00000
137 -7.3999 2.00000
138 -7.3472 2.00000
139 -7.1730 2.00000
140 -7.0894 2.00000
141 -6.9566 2.00000
142 -6.6854 2.00000
143 -6.1663 2.00000
144 -6.0418 2.00000
145 -5.9460 2.00000
146 -5.8577 2.00000
147 -5.7598 2.00000
148 -5.7360 2.00000
149 -5.6790 2.00000
150 -5.6380 2.00000
151 -5.6139 2.00000
152 -5.5810 2.00000
153 -5.5732 2.00000
154 -5.5232 2.00000
155 -5.5229 2.00000
156 -5.4845 2.00000
157 -5.4456 2.00000
158 -5.4172 2.00000
159 -5.3882 2.00000
160 -5.3519 2.00000
161 -5.3305 2.00000
162 -5.3225 2.00000
163 -5.2754 2.00000
164 -5.2653 2.00000
165 -5.2434 2.00000
166 -5.2315 2.00000
167 -5.2207 2.00000
168 -5.1949 2.00000
169 -5.1675 2.00000
170 -5.1520 2.00000
171 -5.1306 2.00000
172 -5.0901 2.00000
173 -5.0607 2.00000
174 -5.0323 2.00000
175 -4.9975 2.00000
176 -4.9512 2.00000
177 -4.9285 2.00000
178 -4.9239 2.00000
179 -4.8924 2.00000
180 -4.8686 2.00000
181 -4.8539 2.00000
182 -4.8238 2.00000
183 -4.8225 2.00000
184 -4.7931 2.00000
185 -4.7868 2.00000
186 -4.7737 2.00000
187 -4.7531 2.00000
188 -4.7359 2.00000
189 -4.6850 2.00000
190 -4.6726 2.00000
191 -4.6487 2.00000
192 -4.6238 2.00000
193 -4.5909 2.00000
194 -4.5704 2.00000
195 -4.5268 2.00000
196 -4.4863 2.00000
197 -4.4661 2.00000
198 -4.4432 2.00000
199 -4.4244 2.00000
200 -4.4139 2.00000
201 -4.3850 2.00000
202 -4.3527 2.00000
203 -4.3429 2.00000
204 -4.3150 2.00000
205 -4.2779 2.00000
206 -4.2746 2.00000
207 -4.2404 2.00000
208 -4.2286 2.00000
209 -4.2226 2.00000
210 -4.1976 2.00000
211 -4.1895 2.00000
212 -4.1672 2.00000
213 -4.1533 2.00000
214 -4.1326 2.00000
215 -4.1144 2.00000
216 -4.0791 2.00000
217 -4.0264 2.00000
218 -4.0138 2.00000
219 -3.9824 2.00000
220 -3.9728 2.00000
221 -3.9652 2.00000
222 -3.9336 2.00000
223 -3.9059 2.00000
224 -3.8997 2.00000
225 -3.8813 2.00000
226 -3.8771 2.00000
227 -3.8307 2.00000
228 -3.8139 2.00000
229 -3.7916 2.00000
230 -3.7868 2.00000
231 -3.7320 2.00000
232 -3.7137 2.00000
233 -3.6923 2.00000
234 -3.6832 2.00000
235 -3.6679 2.00000
236 -3.6308 2.00000
237 -3.6100 2.00000
238 -3.5745 2.00000
239 -3.5555 2.00000
240 -3.5308 2.00000
241 -3.5104 2.00000
242 -3.4851 2.00000
243 -3.4380 2.00000
244 -3.4033 2.00000
245 -3.3729 2.00000
246 -3.3536 2.00000
247 -3.3342 2.00000
248 -3.2741 2.00000
249 -3.2556 2.00000
250 -3.2493 2.00000
251 -3.2483 2.00000
252 -3.2273 2.00000
253 -3.2214 2.00000
254 -3.1861 2.00000
255 -3.1662 2.00000
256 -3.1587 2.00000
257 -3.1435 2.00000
258 -3.1299 2.00000
259 -3.1180 2.00000
260 -3.0901 2.00000
261 -3.0797 2.00000
262 -3.0545 2.00000
263 -3.0146 2.00000
264 -2.9769 2.00000
265 -2.9606 2.00000
266 -2.9489 2.00000
267 -2.9305 2.00000
268 -2.9031 2.00000
269 -2.8951 2.00000
270 -2.8680 2.00000
271 -2.8000 2.00000
272 -2.7518 2.00000
273 -2.7365 2.00000
274 -2.5888 2.00000
275 -2.5739 2.00000
276 -2.5526 2.00000
277 -2.5358 2.00000
278 -2.5208 2.00000
279 -2.5155 2.00000
280 -1.3521 1.99989
281 3.1989 -0.00000
282 3.4627 -0.00000
283 4.0060 -0.00000
284 4.0397 -0.00000
285 4.0761 -0.00000
286 4.1010 -0.00000
287 4.1181 -0.00000
288 4.1902 0.00000
289 4.4151 0.00000
290 4.4906 0.00000
291 4.6318 0.00000
292 4.7153 0.00000
293 4.8585 0.00000
294 4.9905 0.00000
295 5.1037 0.00000
296 5.2479 0.00000
297 5.3325 0.00000
298 5.3859 0.00000
299 5.5045 0.00000
300 5.5964 0.00000
301 5.6333 0.00000
302 5.6501 0.00000
303 5.7164 0.00000
304 5.8417 0.00000
305 5.9357 0.00000
306 5.9894 0.00000
307 6.0471 0.00000
308 6.0987 0.00000
309 6.1473 0.00000
310 6.2088 0.00000
311 6.2765 0.00000
312 6.2886 0.00000
313 6.3456 0.00000
314 6.3912 0.00000
315 6.4190 0.00000
316 6.4428 0.00000
317 6.4694 0.00000
318 6.5018 0.00000
319 6.5378 0.00000
320 6.5569 0.00000
321 6.5959 0.00000
322 6.6333 0.00000
323 6.6520 0.00000
324 6.6951 0.00000
325 6.7205 0.00000
326 6.7459 0.00000
327 6.7571 0.00000
328 6.7721 0.00000
329 6.8076 0.00000
330 6.8431 0.00000
331 6.8649 0.00000
332 6.8761 0.00000
333 6.8957 0.00000
334 6.9087 0.00000
335 6.9361 0.00000
336 6.9656 0.00000
337 6.9955 0.00000
338 7.0185 0.00000
339 7.0502 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 14.909 -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 0.017 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.117 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.117 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -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 57668.82357 57557.02057-69130.67713 -42.04417 398.64823 -159.03281
Hartree 67602.60461 67259.10995-56847.77043 10.52325 444.32468 -100.78279
E(xc) -2611.25978 -2609.98278 -2611.32954 0.69483 -0.14500 -0.47459
Local ************************118075.86968 47.37013 -864.11342 225.10657
n-local -801.07841 -794.60163 -782.23461 -10.20380 -5.20981 1.28213
augment 335.31537 332.25893 329.88127 0.21219 1.91948 1.98366
Kinetic 10530.61609 10482.09304 10443.95926 2.23202 29.31778 27.85010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1409538 -22.1418330 -38.7042999 8.7844592 4.7419445 -4.0677478
in kB -12.3456286 -15.9474700 -27.8764483 6.3269332 3.4153458 -2.9297613
external PRESSURE = -18.7231823 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
-----------------------------------------------------------------------------------------------
0.469E+01 0.111E+02 0.734E+02 -.421E+01 -.103E+02 -.733E+02 -.463E+00 -.751E+00 -.141E-01 -.585E-04 -.111E-03 -.210E-03
0.241E+01 0.782E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.791E-01 -.260E+00 -.307E+00 0.115E-04 -.353E-04 0.204E-03
0.463E+02 0.573E+02 -.453E+03 -.459E+02 -.585E+02 0.453E+03 -.454E+00 0.113E+01 -.210E+00 0.500E-04 -.205E-03 0.441E-03
0.237E+01 -.912E+01 0.508E+03 -.270E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 -.426E-04 -.129E-04 0.183E-03
0.171E+02 -.117E+01 -.771E+02 -.143E+02 0.238E+01 0.776E+02 -.280E+01 -.707E+00 -.111E+01 -.877E-04 -.166E-04 -.325E-03
0.819E+01 0.275E+00 0.375E+03 -.801E+01 -.937E-01 -.376E+03 -.195E+00 -.161E+00 0.293E+00 -.249E-04 -.640E-04 0.476E-03
-.463E+01 0.347E+01 -.211E+03 -.166E+01 -.940E+00 0.213E+03 0.629E+01 -.257E+01 -.118E+01 -.311E-04 0.101E-04 -.886E-04
-.419E+00 -.222E-01 0.741E+02 0.308E+00 -.146E+00 -.739E+02 0.105E-01 -.303E-01 0.230E-01 -.234E-04 0.973E-04 -.153E-03
-.214E+00 0.560E+01 0.228E+03 0.964E-01 -.524E+01 -.227E+03 0.952E-01 -.352E+00 -.259E+00 0.118E-05 0.266E-04 0.236E-03
0.273E+02 -.689E+02 -.457E+03 -.295E+02 0.674E+02 0.455E+03 0.238E+01 0.152E+01 0.213E+01 -.476E-04 0.262E-03 0.636E-03
0.316E+01 -.145E+02 0.509E+03 -.339E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.672E-04 0.230E-03 0.549E-04
0.918E+01 0.204E+01 -.105E+03 -.867E+01 -.265E+01 0.104E+03 -.933E-02 0.354E+00 0.112E+01 -.979E-04 0.374E-04 -.301E-03
0.666E+01 -.217E+01 0.374E+03 -.660E+01 0.216E+01 -.374E+03 -.737E-01 -.225E-01 0.375E+00 -.415E-04 0.733E-04 0.459E-03
0.658E+01 0.248E+02 -.269E+03 -.573E+01 -.231E+02 0.271E+03 -.819E+00 -.171E+01 -.154E+01 0.537E-04 0.213E-05 -.226E-04
-.389E+01 -.159E+01 0.817E+02 0.395E+01 0.113E+01 -.822E+02 -.402E-01 0.419E+00 0.250E+00 0.580E-04 -.109E-03 -.218E-03
-.659E+01 0.636E+01 0.227E+03 0.658E+01 -.608E+01 -.227E+03 0.852E-01 -.311E+00 0.249E+00 0.323E-05 -.202E-04 0.219E-03
-.470E+02 0.875E+02 -.493E+03 0.440E+02 -.837E+02 0.490E+03 0.296E+01 -.380E+01 0.242E+01 -.115E-04 -.119E-03 0.233E-03
-.590E+01 -.432E+01 0.511E+03 0.551E+01 0.712E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 -.201E-04 -.497E-04 0.261E-03
0.169E+01 -.167E+02 -.634E+02 -.232E+01 0.179E+02 0.630E+02 0.354E+00 -.371E+00 0.180E+00 0.958E-04 0.311E-04 -.390E-03
-.130E+01 0.710E+00 0.381E+03 0.133E+01 -.679E+00 -.381E+03 -.181E-01 0.294E-01 -.331E+00 0.601E-04 -.944E-04 0.464E-03
-.125E+02 -.231E+02 -.227E+03 0.152E+02 0.228E+02 0.226E+03 -.264E+01 0.244E+00 0.171E+01 0.609E-04 0.240E-04 -.117E-03
-.263E+01 -.856E+01 0.750E+02 0.245E+01 0.758E+01 -.747E+02 0.121E+00 0.908E+00 -.207E+00 0.227E-04 0.673E-04 -.120E-03
-.113E+00 0.448E+01 0.232E+03 0.480E+00 -.427E+01 -.233E+03 -.312E+00 -.195E+00 0.248E+00 0.646E-05 0.272E-04 0.242E-03
-.435E+02 -.766E+02 -.476E+03 0.388E+02 0.778E+02 0.480E+03 0.457E+01 -.133E+01 -.348E+01 -.581E-04 0.147E-03 0.571E-03
-.664E+01 -.679E+01 0.512E+03 0.612E+01 0.958E+01 -.514E+03 0.567E+00 -.279E+01 0.160E+01 -.254E-04 0.229E-03 0.168E-03
-.312E+01 0.399E+01 -.102E+03 0.205E+01 -.551E+01 0.101E+03 0.138E+01 0.861E+00 0.233E+01 0.764E-04 -.278E-04 -.300E-03
-.268E+01 -.643E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.216E+00 0.366E+00 -.681E-01 0.639E-04 0.943E-04 0.444E-03
-.255E+02 0.130E+02 -.280E+03 0.230E+02 -.141E+02 0.279E+03 0.253E+01 0.997E+00 0.917E+00 -.285E-04 -.250E-04 -.708E-04
-.268E+02 0.214E+02 -.553E+03 0.305E+02 -.211E+02 0.550E+03 -.372E+01 -.195E+00 0.234E+01 0.708E-04 0.141E-03 0.640E-03
-.655E+01 0.743E+02 -.568E+03 0.402E+01 -.726E+02 0.565E+03 0.257E+01 -.179E+01 0.244E+01 -.769E-04 -.837E-04 0.735E-03
0.193E+02 -.233E+02 -.567E+03 -.153E+02 0.225E+02 0.564E+03 -.452E+01 0.828E+00 0.258E+01 -.414E-04 0.159E-03 0.970E-03
0.766E+02 -.483E+02 0.903E+03 -.964E+02 0.413E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.234E-05 -.281E-03 -.272E-03
0.511E+02 -.243E+02 -.116E+03 -.615E+02 0.365E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.259E-03 -.220E-03 -.375E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.709E+01 -.457E+03 0.240E+02 0.172E+01 -.247E+00 -.158E-04 -.106E-03 0.563E-03
0.878E+02 0.992E+02 -.341E+03 -.961E+02 -.109E+03 0.322E+03 0.828E+01 0.996E+01 0.186E+02 -.128E-03 -.472E-03 0.208E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.541E-04 -.105E-03 -.451E-03
-.620E+02 -.290E+02 0.697E+02 0.804E+02 0.386E+02 -.787E+02 -.184E+02 -.975E+01 0.894E+01 -.201E-03 -.191E-03 -.476E-03
-.856E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.665E-01 0.139E-04 -.113E-03 0.612E-03
0.380E+02 -.268E+02 -.615E+03 -.308E+02 0.131E+02 0.631E+03 -.723E+01 0.136E+02 -.160E+02 -.182E-04 0.223E-03 0.619E-03
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.639E-04 -.393E-04 0.585E-03
0.647E+02 -.959E+01 -.900E+02 -.786E+02 0.667E+01 0.743E+02 0.134E+02 0.228E+01 0.168E+02 0.226E-03 -.233E-04 -.758E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.443E+01 -.103E-03 -.129E-03 0.531E-03
0.487E+02 -.904E+02 -.327E+03 -.539E+02 0.108E+03 0.343E+03 0.518E+01 -.172E+02 -.163E+02 -.273E-03 -.427E-04 -.416E-03
-.212E+02 0.978E+02 0.159E+03 0.280E+02 -.119E+03 -.150E+03 -.681E+01 0.217E+02 -.898E+01 -.519E-05 -.990E-04 -.898E-04
0.807E+02 0.889E+02 -.860E+03 -.837E+02 -.722E+02 0.890E+03 0.296E+01 -.167E+02 -.307E+02 0.135E-03 -.379E-03 0.618E-03
-.257E+02 -.454E+02 0.303E+03 0.322E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.609E-04 -.195E-03 0.131E-03
-.577E+02 0.110E+03 -.950E+03 0.610E+02 -.117E+03 0.973E+03 -.334E+01 0.711E+01 -.227E+02 -.125E-04 0.171E-03 0.640E-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 0.179E-03 -.349E-03 0.757E-04
0.719E+02 -.458E+02 -.699E+02 -.873E+02 0.550E+02 0.792E+02 0.151E+02 -.902E+01 -.973E+01 -.140E-03 0.198E-03 -.432E-03
0.103E+03 -.264E+00 0.455E+03 -.127E+03 -.120E+01 -.455E+03 0.241E+02 0.151E+01 -.438E+00 -.759E-05 0.127E-03 0.606E-03
-.657E+02 -.166E+02 -.444E+03 0.833E+02 0.550E+01 0.433E+03 -.176E+02 0.112E+02 0.111E+02 0.483E-04 0.488E-03 0.221E-03
-.458E+02 0.852E+02 0.860E+03 0.400E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.104E-03 0.391E-03 -.547E-03
-.518E+02 -.408E+02 0.582E+02 0.663E+02 0.514E+02 -.691E+02 -.146E+02 -.104E+02 0.109E+02 -.174E-03 0.217E-03 -.215E-03
-.891E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.194E+00 0.331E-05 0.544E-04 0.654E-03
-.640E+02 0.775E+02 -.698E+03 0.845E+02 -.855E+02 0.715E+03 -.205E+02 0.794E+01 -.171E+02 -.332E-04 -.951E-04 0.496E-03
0.997E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.247E+01 -.693E-04 0.266E-03 0.555E-03
0.494E+02 0.306E+02 -.143E+03 -.615E+02 -.340E+02 0.126E+03 0.122E+02 0.332E+01 0.172E+02 0.139E-03 0.803E-04 -.354E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.376E+01 -.159E-03 0.116E-03 0.449E-03
0.582E+02 0.166E+02 -.404E+03 -.697E+02 -.151E+02 0.420E+03 0.115E+02 -.157E+01 -.164E+02 -.166E-03 0.104E-03 -.256E-03
-.354E+02 0.764E+02 0.131E+03 0.448E+02 -.955E+02 -.117E+03 -.935E+01 0.191E+02 -.132E+02 0.182E-04 0.113E-03 -.967E-04
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.105E-04 0.756E-04 0.265E-03
-.105E+03 -.629E+02 -.945E+03 0.116E+03 0.697E+02 0.969E+03 -.101E+02 -.672E+01 -.241E+02 0.705E-04 0.170E-03 0.134E-02
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.412E-04 -.227E-03 -.127E-03
0.535E+02 -.171E+02 -.116E+03 -.666E+02 0.309E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.285E-03 -.255E-03 -.523E-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 0.819E-04 -.108E-03 0.680E-03
-.217E+02 0.111E+03 -.348E+03 0.116E+02 -.126E+03 0.329E+03 0.101E+02 0.146E+02 0.189E+02 0.293E-03 -.309E-03 -.317E-04
-.578E+02 0.823E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.283E-03 -.140E-03 -.317E-03
-.786E+02 -.455E+02 0.118E+03 0.967E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.774E-04 -.165E-03 -.446E-03
-.328E+02 0.437E+02 0.344E+03 0.400E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 0.213E-04 -.131E-03 0.462E-03
-.798E+02 -.106E+03 -.494E+03 0.893E+02 0.130E+03 0.488E+03 -.948E+01 -.239E+02 0.591E+01 -.147E-03 -.810E-04 0.411E-03
0.368E-01 0.701E+02 0.696E+03 0.389E+00 -.869E+02 -.700E+03 -.376E+00 0.168E+02 0.367E+01 0.723E-04 -.133E-03 0.521E-03
0.596E+01 0.623E+02 -.127E+03 -.102E+02 -.785E+02 0.113E+03 0.535E+01 0.158E+02 0.123E+02 -.273E-03 -.203E-03 -.176E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.552E-04 -.188E-03 0.644E-03
-.102E+02 -.145E+03 -.316E+03 0.277E+01 0.166E+03 0.330E+03 0.741E+01 -.211E+02 -.138E+02 0.348E-03 0.144E-04 -.377E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.525E+01 0.152E+02 -.118E+02 -.197E-04 -.599E-04 0.619E-04
0.111E+02 0.210E+03 -.909E+03 -.167E+02 -.233E+03 0.925E+03 0.548E+01 0.232E+02 -.163E+02 -.656E-04 -.345E-03 0.759E-03
-.144E+02 -.615E+02 0.290E+03 0.178E+02 0.778E+02 -.299E+03 -.333E+01 -.163E+02 0.905E+01 0.839E-04 -.140E-03 0.130E-03
0.750E+02 0.122E+03 -.100E+04 -.880E+02 -.124E+03 0.103E+04 0.130E+02 0.280E+01 -.304E+02 0.105E-03 -.441E-03 0.128E-02
0.705E+02 -.469E+02 0.905E+03 -.926E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.389E-04 -.383E-03 0.159E-03
0.469E+02 -.594E+02 -.110E+03 -.580E+02 0.716E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.237E-03 0.240E-03 -.554E-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 0.672E-04 0.916E-04 0.743E-03
-.302E+02 0.457E+01 -.492E+03 0.327E+02 -.202E+02 0.481E+03 -.233E+01 0.156E+02 0.111E+02 -.927E-04 0.353E-03 0.478E-03
-.553E+02 0.821E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.193E-03 0.407E-03 -.308E-03
-.601E+02 -.361E+02 0.814E+02 0.751E+02 0.482E+02 -.944E+02 -.151E+02 -.119E+02 0.129E+02 0.234E-04 0.165E-03 -.121E-03
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.466E-04 0.116E-03 0.519E-03
-.107E+03 0.596E+02 -.651E+03 0.125E+03 -.678E+02 0.659E+03 -.180E+02 0.822E+01 -.803E+01 -.112E-03 -.221E-03 0.168E-03
0.454E+01 0.491E+02 0.702E+03 -.460E+01 -.641E+02 -.705E+03 0.119E+00 0.150E+02 0.388E+01 0.888E-04 0.313E-03 0.414E-03
0.421E+02 0.631E+02 -.179E+03 -.557E+02 -.775E+02 0.163E+03 0.129E+02 0.149E+02 0.173E+02 -.324E-04 0.242E-03 -.395E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.805E-04 0.144E-03 0.507E-03
0.249E+02 0.170E+02 -.388E+03 -.353E+02 -.108E+02 0.401E+03 0.105E+02 -.616E+01 -.124E+02 0.195E-03 -.165E-04 -.192E-03
-.363E+02 0.226E+02 0.128E+03 0.461E+02 -.301E+02 -.113E+03 -.976E+01 0.742E+01 -.144E+02 -.574E-04 0.123E-03 0.600E-04
0.315E+02 -.928E+02 -.621E+03 -.424E+02 0.923E+02 0.598E+03 0.113E+02 0.385E+00 0.232E+02 0.180E-03 0.502E-03 0.113E-02
-.229E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.631E-04 0.115E-03 0.279E-03
0.940E+02 -.146E+03 -.838E+03 -.103E+03 0.158E+03 0.852E+03 0.928E+01 -.116E+02 -.137E+02 -.168E-03 0.560E-03 0.152E-02
0.136E+02 0.105E+03 -.954E+03 -.146E+02 -.111E+03 0.974E+03 0.128E+01 0.580E+01 -.201E+02 -.212E-04 -.482E-04 0.151E-02
0.189E+01 0.621E+01 -.484E+03 -.229E+02 0.177E+02 0.476E+03 0.210E+02 -.240E+02 0.765E+01 0.277E-03 -.310E-03 0.461E-03
-.812E+02 -.162E+03 -.948E+03 0.107E+03 0.155E+03 0.976E+03 -.262E+02 0.710E+01 -.281E+02 -.347E-03 -.256E-03 0.647E-03
-.914E+02 0.776E+01 -.924E+03 0.114E+03 0.233E+02 0.934E+03 -.221E+02 -.311E+02 -.104E+02 -.187E-03 0.160E-03 0.168E-02
0.962E+02 -.157E+03 -.728E+03 -.104E+03 0.183E+03 0.706E+03 0.809E+01 -.260E+02 0.223E+02 -.664E-04 0.363E-03 0.123E-02
-.612E+02 0.121E+02 -.931E+03 0.380E+02 -.188E+02 0.959E+03 0.229E+02 0.700E+01 -.290E+02 -.870E-04 0.128E-03 0.135E-02
0.142E+03 -.108E+03 -.777E+03 -.177E+03 0.115E+03 0.805E+03 0.350E+02 -.690E+01 -.260E+02 -.683E-03 0.222E-03 0.121E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.291E-04 -.984E-04 -.502E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.124E-04 -.180E-04 -.158E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.918E-05 -.412E-04 -.168E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.186E-04 0.726E-04 -.206E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.633E-05 -.741E-04 -.288E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.352E-04 -.366E-04 -.107E-03
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.238E-04 -.371E-04 0.524E-05
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.333E-04 0.814E-04 -.148E-03
-.326E+02 0.403E+02 -.278E+02 0.382E+02 -.435E+02 0.234E+02 -.566E+01 0.316E+01 0.438E+01 0.402E-04 -.599E-04 -.820E-05
0.455E+02 0.553E+02 -.960E+02 -.514E+02 -.601E+02 0.927E+02 0.582E+01 0.472E+01 0.332E+01 -.781E-05 -.727E-04 0.487E-04
0.469E+02 -.762E+02 -.146E+03 -.519E+02 0.828E+02 0.145E+03 0.496E+01 -.663E+01 0.526E+00 -.770E-04 -.488E-04 0.121E-03
-.240E+02 0.750E+02 -.162E+03 0.264E+02 -.828E+02 0.163E+03 -.238E+01 0.777E+01 -.470E+00 0.193E-04 0.380E-04 0.252E-03
0.381E+02 -.152E+01 -.193E+03 -.430E+02 -.134E+01 0.199E+03 0.508E+01 0.277E+01 -.597E+01 0.172E-04 0.447E-04 0.258E-03
-.922E+02 -.118E+02 -.153E+03 0.100E+03 0.132E+02 0.153E+03 -.819E+01 -.125E+01 -.368E+00 -.308E-04 0.250E-04 0.167E-03
-.548E+02 0.140E+01 -.153E+03 0.612E+02 -.318E+01 0.155E+03 -.708E+01 0.205E+01 -.284E+01 -.137E-03 0.309E-04 0.130E-03
0.250E+02 -.372E+02 -.735E+02 -.255E+02 0.382E+02 0.634E+02 0.534E+00 -.710E+00 0.896E+01 -.893E-04 0.666E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.459E+02 0.986E+02 0.249E-12 0.568E-13 0.298E-11 0.137E+03 0.460E+02 -.986E+02 -.491E-03 0.610E-03 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022183 0.091056 0.052207
3.62532 1.19678 7.19420 -0.070608 -0.051985 -0.081907
2.93721 0.84954 14.25189 -0.032964 0.009959 0.055283
0.96230 3.86229 3.50492 -0.005616 -0.035421 -0.030345
0.89405 3.71081 10.83523 -0.052479 0.506384 -0.554825
3.40850 3.60253 5.35461 -0.014718 0.018486 -0.088301
3.35160 3.37647 12.56582 0.000061 -0.042989 0.045008
1.23929 6.13935 8.94711 -0.100829 -0.199003 0.206511
3.68274 6.07182 7.18273 -0.022775 -0.000246 0.029786
3.27120 5.74141 14.49908 0.201934 0.038216 0.385574
1.08982 8.71998 3.43246 -0.000882 -0.011022 -0.047036
0.84398 8.52481 10.85858 0.500115 -0.260076 0.028841
3.48793 8.48349 5.35145 -0.013652 -0.032077 -0.094423
3.36781 8.15862 12.63944 0.027308 -0.017269 0.032681
6.07189 1.67656 9.05853 0.016716 -0.048083 -0.209348
8.45604 0.95268 7.21879 0.067716 -0.032115 -0.115704
7.92374 1.19877 14.45596 -0.093780 0.000587 0.009555
5.79779 3.58460 3.47826 0.036043 -0.019594 -0.022419
5.83046 4.12716 10.79817 -0.283759 0.850062 -0.243683
8.23616 3.37556 5.37470 0.017925 0.059039 -0.093360
8.15491 3.44566 12.55453 0.013721 -0.027156 0.036103
6.14379 6.60354 9.02142 -0.062050 -0.075691 0.109009
8.51838 5.88055 7.14556 0.054674 0.021193 0.018194
7.99590 6.40970 15.24311 -0.072479 -0.125143 -0.089817
5.86898 8.46188 3.45629 0.038018 -0.000901 -0.005189
5.73321 9.00119 10.85066 0.314583 -0.651407 0.534980
8.33456 8.27454 5.30321 0.004343 0.004191 -0.118162
8.18741 8.35489 12.75776 0.000753 -0.050674 0.036219
9.40960 3.77105 15.24378 0.038032 0.066748 0.038842
5.26151 2.09692 15.20363 0.031729 -0.068254 -0.007893
5.61279 4.94659 16.33628 -0.459573 0.072655 -0.499520
0.68013 0.15666 2.41968 -0.009909 -0.017856 0.021185
0.77674 0.28839 10.27115 -0.103056 -0.027011 0.007120
2.92021 2.35439 6.28671 0.004711 0.004632 0.039599
2.94156 1.81907 12.93522 -0.072007 -0.042104 -0.116798
1.48725 2.62644 2.51923 0.005907 0.039681 0.012944
1.50449 2.70336 9.72062 -0.027652 -0.160418 -0.068248
4.05737 4.77897 6.27447 0.023543 -0.071781 -0.005402
3.49332 4.24428 13.94318 -0.069810 -0.095936 -0.157500
4.51547 3.01862 4.31122 0.029049 -0.022249 0.014319
4.35234 3.66185 11.25916 -0.461971 -0.647117 1.171182
2.15280 4.25210 4.55288 -0.036898 0.019770 0.022371
1.91879 3.96557 12.03357 -0.019876 0.002266 -0.037118
2.58763 0.69299 8.34567 0.017022 -0.004557 -0.008867
1.45940 0.70017 14.91886 -0.051698 -0.002176 -0.020739
0.11914 1.41836 7.87318 -0.028077 0.024108 -0.012778
8.72466 2.25872 15.43017 0.027609 0.021564 0.032618
0.47749 5.07869 2.56876 -0.005136 -0.016380 0.026506
0.67346 5.14452 10.10211 -0.269326 0.149581 -0.442318
2.98699 7.24018 6.28258 -0.014132 0.046644 -0.004538
3.75435 6.71266 13.26905 0.039961 0.059118 -0.154323
1.59822 7.43957 2.49717 0.003278 0.000624 0.022385
1.38621 7.59228 9.65365 -0.051254 0.124127 0.004383
4.09230 9.67716 6.28416 0.019766 -0.024735 0.026927
3.65568 9.20057 13.85244 -0.001181 -0.053970 -0.070459
4.62673 7.89546 4.34654 0.011550 0.003138 0.033773
4.26854 8.48829 11.32903 0.179295 -0.064817 -0.057050
2.25809 9.11915 4.50065 -0.016009 0.025597 0.034273
1.81688 8.39023 12.17025 -0.017584 -0.074731 -0.031713
2.68258 5.63446 8.39551 0.058791 0.019347 -0.062849
0.26254 6.26723 7.65904 -0.009743 0.059894 -0.073851
9.01025 5.24276 15.91879 -0.014240 0.114938 -0.008354
5.41966 9.63397 2.44706 0.011505 -0.016316 0.014552
5.59094 0.79048 10.34187 0.075198 -0.050916 0.241377
7.94797 1.90773 6.00750 -0.025053 0.021518 0.044628
7.64282 1.95869 13.02773 0.041879 0.059337 0.005387
6.32127 2.31611 2.53522 -0.017130 0.023843 0.011276
6.40232 3.17232 9.60885 0.079857 -0.056317 0.192087
8.54868 4.34355 6.64167 -0.012214 -0.087529 -0.030191
8.97966 4.18219 13.72497 0.034644 0.000043 -0.021546
9.48451 3.21744 4.35364 0.049471 -0.033856 0.004382
9.20524 3.18990 11.41077 1.119988 -0.325849 -1.757133
6.96219 3.95791 4.55639 -0.039469 0.012352 0.018031
6.86496 4.24990 12.04997 0.001157 0.027902 0.000073
7.37668 0.95853 8.42851 -0.087325 0.025897 0.083349
6.50423 0.98202 15.26282 -0.077417 -0.055334 -0.086181
4.93530 1.82047 7.91530 0.074234 0.016022 0.088513
3.81672 1.43027 15.51102 0.086842 0.060932 -0.096278
5.38295 4.77343 2.47535 -0.005294 -0.004012 -0.004670
5.71103 5.65066 10.26152 -0.199171 0.060441 -0.336014
8.03299 6.78748 5.88898 -0.031951 0.038129 0.006255
8.17735 7.01098 13.70743 0.132664 0.010461 0.095667
6.36138 7.17899 2.51733 0.011462 0.019255 0.014933
6.30128 8.10329 9.62575 -0.002602 0.119094 -0.054351
8.65088 9.21306 6.59520 0.011762 -0.022403 0.024600
8.62507 9.54184 13.91628 0.040261 0.016030 -0.019238
9.58184 8.14126 4.28272 0.059066 -0.027352 0.019831
9.10970 8.08260 11.38462 -0.685076 0.476289 1.644266
7.06457 8.87128 4.48811 -0.053548 0.040650 0.002129
6.73971 8.83721 12.16206 0.050160 0.010313 0.037284
7.54638 6.06967 8.42733 -0.023177 -0.008631 -0.001029
6.56224 5.63687 15.21038 0.459992 -0.072651 -0.328438
5.05150 6.64868 7.82851 0.007950 0.020690 -0.042507
4.18955 5.70666 15.89048 0.149599 -0.069167 0.052972
5.42418 3.33837 16.21224 0.306824 -0.192276 -0.117142
5.27457 2.61573 13.63378 -0.023313 -0.168396 0.042138
8.08641 7.59171 16.37666 0.001947 -0.126051 -0.100228
1.18597 3.56345 15.76088 0.055982 -0.033201 -0.025181
1.78056 6.30883 14.81397 -0.025773 0.109905 0.003401
6.32524 5.05357 17.82581 -0.303495 0.342969 -0.104627
4.01695 6.25892 18.40920 -0.066447 0.043769 2.723452
0.98784 1.10046 2.51593 0.003469 -0.015503 -0.014459
1.92887 2.91052 1.70251 0.007558 -0.015774 -0.006698
0.91756 5.97300 2.56970 0.010246 0.009302 -0.012120
2.02938 7.68826 1.66312 0.000491 -0.016344 0.003701
5.75480 0.82636 2.53414 0.003864 -0.013892 -0.029008
6.69750 2.58163 1.68004 0.000468 -0.011785 0.000533
5.75744 5.69562 2.54052 0.013660 0.016356 -0.012000
6.75099 7.43171 1.66419 0.004793 -0.020236 0.003560
5.99594 2.20650 13.10640 0.005305 -0.026119 -0.073372
0.77990 0.13929 14.50057 -0.084706 -0.054061 -0.017893
7.49486 8.35743 16.28436 0.010382 0.005251 0.005941
1.45063 2.62108 15.80287 0.027073 0.001647 0.006055
1.20330 5.96540 15.51657 0.184674 -0.090698 0.199869
7.28581 5.20469 17.83435 0.030906 0.149335 -0.039396
4.91616 6.00526 18.72767 -0.625944 0.260173 -0.507580
4.00966 6.31982 17.46333 -0.016840 0.238096 -1.206502
-----------------------------------------------------------------------------------
total drift: 0.027152 0.109469 0.049131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3707526318 eV
energy without entropy= -846.3823485479 energy(sigma->0) = -846.37461794
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.992 0.509 2.134
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.606 0.929 0.476 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.966 0.494 2.080
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 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 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 0.941 0.464 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.960 0.477 2.062
30 0.629 0.981 0.497 2.107
31 0.620 0.954 0.478 2.052
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 2.982 0.006 4.223
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 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.963 0.006 4.205
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 2.988 0.006 4.228
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.236
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 2.947 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 2.990 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 2.997 0.007 4.245
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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.223
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 2.972 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.204
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 2.989 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.234 2.971 0.005 4.210
95 1.234 3.002 0.005 4.241
96 1.246 2.982 0.011 4.238
97 1.244 2.953 0.011 4.207
98 1.246 2.958 0.011 4.215
99 1.239 2.971 0.010 4.220
100 1.242 2.958 0.010 4.211
101 1.244 2.964 0.015 4.223
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 0.149 0.006 0.000 0.155
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 0.157
115 0.151 0.006 0.000 0.157
116 0.150 0.006 0.000 0.156
117 0.162 0.007 0.000 0.170
--------------------------------------------------
tot 108.13 239.38 16.12 363.63
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1023.655
User time (sec): 835.150
System time (sec): 188.505
Elapsed time (sec): 1023.969
Maximum memory used (kb): 940064.
Average memory used (kb): N/A
Minor page faults: 287687
Major page faults: 0
Voluntary context switches: 21842