iterations/neb0_image04_iter56_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 14:58:11
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 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.65 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 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 68 1.63 74 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 0.820 0.657 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
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 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.574 0.508 0.696- 95 1.63 92 1.63 100 1.66 94 1.66
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 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.435 0.595- 10 1.62 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.860 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 0.539 0.680- 29 1.67 24 1.68
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 0.202 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.66
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 0.841 0.720 0.585- 28 1.64 24 1.65
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 0.675 0.576 0.648- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.587 0.678- 31 1.66 10 1.66
95 0.560 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.267 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 0.649 0.633- 114 0.98 10 1.63
100 0.646 0.525 0.760- 115 0.98 31 1.66
101 0.409 0.635 0.788- 116 0.97 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.079 0.014 0.619- 45 0.98
112 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.127 0.611 0.664- 99 0.98
115 0.746 0.536 0.760- 100 0.98
116 0.504 0.622 0.799- 101 0.97
117 0.408 0.652 0.747- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.300772400 0.087035540 0.608308690
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343757720 0.345627260 0.536052590
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335627560 0.589512400 0.618764020
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345847980 0.837196270 0.539407850
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812566010 0.123394930 0.617177280
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837067340 0.353873120 0.535932960
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820383840 0.657179090 0.650496440
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840276360 0.857213560 0.544731720
0.965844150 0.387763990 0.650775410
0.540111050 0.215103370 0.648798690
0.574197800 0.508251250 0.696311950
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.300795370 0.185874790 0.551669130
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357554940 0.435464500 0.594642070
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196883280 0.406994060 0.513514330
0.265553040 0.071117070 0.356231120
0.148836270 0.071645590 0.636719840
0.012226590 0.145558030 0.336063180
0.895605770 0.231938160 0.658829360
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386352380 0.688898980 0.566033170
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375218050 0.944155810 0.591120740
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186491410 0.859574030 0.519388520
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924859500 0.538741060 0.679620050
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784479040 0.201605810 0.556189160
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922248400 0.429104480 0.585789170
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704562160 0.436422330 0.514347200
0.757023620 0.098367930 0.359767150
0.666672280 0.100733200 0.651290870
0.506479600 0.186823210 0.337860890
0.391799780 0.147270490 0.661710880
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841156570 0.719819440 0.585408040
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884895710 0.979485170 0.594104500
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691807390 0.907055610 0.519209270
0.774439330 0.622893030 0.359716800
0.675087660 0.576195190 0.648379790
0.518404930 0.682313640 0.334156250
0.429315800 0.586990460 0.678174040
0.559854910 0.342225020 0.691635350
0.540851650 0.266588090 0.581774070
0.830107770 0.778509200 0.698690150
0.122138410 0.365729010 0.672628770
0.182828120 0.649067530 0.632937560
0.646434250 0.524970580 0.760087490
0.408998150 0.635061030 0.788235940
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
0.615249870 0.225861060 0.559047310
0.079087940 0.013760430 0.618878040
0.769719310 0.857391090 0.695124610
0.149174300 0.268984480 0.674544890
0.126693040 0.610962920 0.663536690
0.746125930 0.536212050 0.760325550
0.503999860 0.621632320 0.799088310
0.408460690 0.652183890 0.747104290
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
0.30077240 0.08703554 0.60830869
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34375772 0.34562726 0.53605259
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33562756 0.58951240 0.61876402
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34584798 0.83719627 0.53940785
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81256601 0.12339493 0.61717728
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83706734 0.35387312 0.53593296
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82038384 0.65717909 0.65049644
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84027636 0.85721356 0.54473172
0.96584415 0.38776399 0.65077541
0.54011105 0.21510337 0.64879869
0.57419780 0.50825125 0.69631195
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30079537 0.18587479 0.55166913
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35755494 0.43546450 0.59464207
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19688328 0.40699406 0.51351433
0.26555304 0.07111707 0.35623112
0.14883627 0.07164559 0.63671984
0.01222659 0.14555803 0.33606318
0.89560577 0.23193816 0.65882936
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38635238 0.68889898 0.56603317
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37521805 0.94415581 0.59112074
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18649141 0.85957403 0.51938852
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92485950 0.53874106 0.67962005
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78447904 0.20160581 0.55618916
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92224840 0.42910448 0.58578917
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70456216 0.43642233 0.51434720
0.75702362 0.09836793 0.35976715
0.66667228 0.10073320 0.65129087
0.50647960 0.18682321 0.33786089
0.39179978 0.14727049 0.66171088
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84115657 0.71981944 0.58540804
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88489571 0.97948517 0.59410450
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69180739 0.90705561 0.51920927
0.77443933 0.62289303 0.35971680
0.67508766 0.57619519 0.64837979
0.51840493 0.68231364 0.33415625
0.42931580 0.58699046 0.67817404
0.55985491 0.34222502 0.69163535
0.54085165 0.26658809 0.58177407
0.83010777 0.77850920 0.69869015
0.12213841 0.36572901 0.67262877
0.18282812 0.64906753 0.63293756
0.64643425 0.52497058 0.76008749
0.40899815 0.63506103 0.78823594
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
0.61524987 0.22586106 0.55904731
0.07908794 0.01376043 0.61887804
0.76971931 0.85739109 0.69512461
0.14917430 0.26898448 0.67454489
0.12669304 0.61096292 0.66353669
0.74612593 0.53621205 0.76032555
0.50399986 0.62163232 0.79908831
0.40846069 0.65218389 0.74710429
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93082251 0.84810215 14.25126133
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34968523 3.36790262 12.55846854
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27046235 5.74439747 14.49620546
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.37005339 8.15790836 12.63707450
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91790322 1.20239968 14.45903182
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15665202 3.44825292 12.55566589
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99408266 6.40376335 15.23962244
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18792174 8.35296324 12.76180042
9.41149447 3.77849640 15.24615806
5.26301491 2.09603607 15.19984809
5.59516711 4.95256282 16.31297354
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93104634 1.81122343 12.92432784
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48412975 4.24330544 13.93108413
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91849368 3.96588036 12.03044940
2.58763380 0.69298749 8.34566869
1.45030824 0.69813756 14.91686866
0.11913981 1.41836402 7.87318064
8.72706922 2.26007965 15.43484342
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76474122 6.71285211 13.26084398
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65624475 9.20015634 13.84858754
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81723198 8.37596441 12.16806804
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01212692 5.24966529 15.92192105
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64421480 1.96451153 13.03022166
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98668353 4.18133137 13.72368122
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86547915 4.25263884 12.04996161
7.37668040 0.95852859 8.42850966
6.49626803 0.98157654 15.25823409
4.93529930 1.82046514 7.91529682
3.81782243 1.43505078 15.50235075
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.19649879 7.01415097 13.71475223
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62270696 9.54441693 13.91849011
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74119259 8.83864012 12.16386863
7.54638465 6.06966901 8.42733008
6.57827019 5.61463031 15.19003424
5.05150353 6.64868245 7.82850569
4.18339054 5.71982288 15.88804439
5.45540540 3.33475011 16.20341166
5.27023155 2.59771966 13.62961674
8.08883575 7.58604277 16.36868925
1.19015575 3.56378051 15.75813158
1.78153571 6.32472171 14.82825862
6.29906219 5.11548132 17.80708649
3.98540885 6.18823790 18.46653937
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
5.99519161 2.20086244 13.09718148
0.77065820 0.13408603 14.49887668
7.50039127 8.35469315 16.28515692
1.45360211 2.62107085 15.80302183
1.23453752 5.95341820 15.54512524
7.27048982 5.22502180 17.81266368
4.91113592 6.05738425 18.72078522
3.98017167 6.35508852 17.50292023
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1353 (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) : 0.4238196E+04 (-0.2386814E+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 = 46122.18521033
-Hartree energ DENC = -76224.56759006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27037813
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00849726
eigenvalues EBANDS = -1932.76024553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.19616653 eV
energy without entropy = 4238.18766928 energy(sigma->0) = 4238.19333411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666877E+04 (-0.4570573E+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 = 46122.18521033
-Hartree energ DENC = -76224.56759006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27037813
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02393469
eigenvalues EBANDS = -6599.65282742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.68097793 eV
energy without entropy = -428.70491262 energy(sigma->0) = -428.68895616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141321E+03 (-0.5118858E+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 = 46122.18521033
-Hartree energ DENC = -76224.56759006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27037813
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01307790
eigenvalues EBANDS = -7113.77407608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81308337 eV
energy without entropy = -942.82616127 energy(sigma->0) = -942.81744267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231730E+02 (-0.1227085E+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 = 46122.18521033
-Hartree energ DENC = -76224.56759006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27037813
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01295442
eigenvalues EBANDS = -7126.09124845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.13037923 eV
energy without entropy = -955.14333364 energy(sigma->0) = -955.13469736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4060312E+00 (-0.4054833E+00)
number of electron 559.9999838 magnetization
augmentation part 51.9005147 magnetization
Broyden mixing:
rms(total) = 0.81286E+01 rms(broyden)= 0.81230E+01
rms(prec ) = 0.84402E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -76224.56759006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27037813
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290506
eigenvalues EBANDS = -7126.49723024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53641038 eV
energy without entropy = -955.54931543 energy(sigma->0) = -955.54071206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081572E+03 (-0.4706123E+02)
number of electron 559.9999864 magnetization
augmentation part 42.2602300 magnetization
Broyden mixing:
rms(total) = 0.37651E+01 rms(broyden)= 0.37628E+01
rms(prec ) = 0.37977E+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 = 46122.18521033
-Hartree energ DENC = -77527.82073706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.20715079
PAW double counting = 45926.69457290 -45530.08084787
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5775.29334754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37923162 eV
energy without entropy = -847.39082746 energy(sigma->0) = -847.38309690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4635057E+00 (-0.1447342E+01)
number of electron 559.9999865 magnetization
augmentation part 41.5779642 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -77735.41030439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.37945951
PAW double counting = 65623.08771654 -65226.15966149
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5578.72691329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91572593 eV
energy without entropy = -846.92732181 energy(sigma->0) = -846.91959122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3316893E+00 (-0.9620751E-01)
number of electron 559.9999866 magnetization
augmentation part 41.7903163 magnetization
Broyden mixing:
rms(total) = 0.59420E+00 rms(broyden)= 0.59418E+00
rms(prec ) = 0.61144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0862 1.0862 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -77831.22229766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.32450815
PAW double counting = 75646.96562920 -75250.10128270
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5486.46457083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58403664 eV
energy without entropy = -846.59563252 energy(sigma->0) = -846.58790193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4666964E-01 (-0.4074363E-01)
number of electron 559.9999866 magnetization
augmentation part 41.7157266 magnetization
Broyden mixing:
rms(total) = 0.85422E-01 rms(broyden)= 0.85376E-01
rms(prec ) = 0.96070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.5205 1.0383 1.0383 1.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -77954.59519062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22504893
PAW double counting = 83503.70610825 -83107.41710005
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5368.37021072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53736700 eV
energy without entropy = -846.54896288 energy(sigma->0) = -846.54123229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5777881E-02 (-0.7464645E-02)
number of electron 559.9999866 magnetization
augmentation part 41.6718328 magnetization
Broyden mixing:
rms(total) = 0.59925E-01 rms(broyden)= 0.59895E-01
rms(prec ) = 0.68114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
2.5528 1.6522 1.0267 1.0267 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -77977.89682906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78503656
PAW double counting = 83070.34513280 -82674.01889113
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5345.67157124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54314488 eV
energy without entropy = -846.55474076 energy(sigma->0) = -846.54701018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6648908E-03 (-0.6554410E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6855251 magnetization
Broyden mixing:
rms(total) = 0.34815E-01 rms(broyden)= 0.34812E-01
rms(prec ) = 0.43617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.5066 2.2131 1.0350 1.0350 1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -77988.08690405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88262159
PAW double counting = 82868.55892538 -82472.15345418
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5335.65764594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54247999 eV
energy without entropy = -846.55407587 energy(sigma->0) = -846.54634528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5416154E-03 (-0.7279814E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6859059 magnetization
Broyden mixing:
rms(total) = 0.12088E-01 rms(broyden)= 0.12075E-01
rms(prec ) = 0.21274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.9175 2.5230 1.1400 1.1400 0.8973 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78005.13236540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02523365
PAW double counting = 82543.10631976 -82146.63457383
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5318.82161299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54302161 eV
energy without entropy = -846.55461749 energy(sigma->0) = -846.54688690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3079928E-02 (-0.4466921E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6911339 magnetization
Broyden mixing:
rms(total) = 0.13796E-01 rms(broyden)= 0.13791E-01
rms(prec ) = 0.18033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
3.1145 2.5433 1.1299 1.1299 1.1396 1.1396 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78017.70917240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09458545
PAW double counting = 82436.52758848 -82040.00519401
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5306.36788626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54610153 eV
energy without entropy = -846.55769742 energy(sigma->0) = -846.54996683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4080878E-02 (-0.3088520E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6910803 magnetization
Broyden mixing:
rms(total) = 0.97806E-02 rms(broyden)= 0.97721E-02
rms(prec ) = 0.12687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
3.4252 2.4766 2.0420 1.1188 1.1188 1.0215 0.9257 1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78025.17552743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12077943
PAW double counting = 82480.70826591 -82084.18205531
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5298.93562221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55018241 eV
energy without entropy = -846.56177829 energy(sigma->0) = -846.55404771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4619827E-02 (-0.1090394E-03)
number of electron 559.9999866 magnetization
augmentation part 41.6889102 magnetization
Broyden mixing:
rms(total) = 0.34195E-02 rms(broyden)= 0.34136E-02
rms(prec ) = 0.55769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
4.7589 2.7497 2.5033 1.0839 1.0839 1.0715 1.0715 0.8998 0.8998 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78033.28903177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15483031
PAW double counting = 82573.83571228 -82177.31732876
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5290.85296150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55480224 eV
energy without entropy = -846.56639812 energy(sigma->0) = -846.55866753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2637412E-02 (-0.5015927E-04)
number of electron 559.9999866 magnetization
augmentation part 41.6875228 magnetization
Broyden mixing:
rms(total) = 0.38003E-02 rms(broyden)= 0.37988E-02
rms(prec ) = 0.44935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
5.3377 2.8227 2.4757 1.0331 1.0331 1.2220 1.0176 1.0176 1.1051 0.9072
0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78038.25529800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16285874
PAW double counting = 82602.73395199 -82206.22033671
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5285.89259288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55743965 eV
energy without entropy = -846.56903553 energy(sigma->0) = -846.56130495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1129565E-02 (-0.2297302E-04)
number of electron 559.9999866 magnetization
augmentation part 41.6874348 magnetization
Broyden mixing:
rms(total) = 0.25709E-02 rms(broyden)= 0.25691E-02
rms(prec ) = 0.30439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
5.6003 2.7975 2.4644 1.0095 1.0095 1.2143 1.2143 1.2780 1.0463 1.0463
0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78039.51049262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15792669
PAW double counting = 82585.10286470 -82188.59020780
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5284.63263738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55856922 eV
energy without entropy = -846.57016510 energy(sigma->0) = -846.56243451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6529482E-03 (-0.3176122E-05)
number of electron 559.9999866 magnetization
augmentation part 41.6878055 magnetization
Broyden mixing:
rms(total) = 0.14073E-02 rms(broyden)= 0.14070E-02
rms(prec ) = 0.18100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
6.7729 3.1185 2.4944 2.4944 0.9721 0.9721 1.1922 1.1922 0.8941 1.0243
1.0243 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78040.13210276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15430785
PAW double counting = 82574.39691301 -82177.88431531
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5284.00800215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55922216 eV
energy without entropy = -846.57081805 energy(sigma->0) = -846.56308746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6266999E-03 (-0.4223182E-05)
number of electron 559.9999866 magnetization
augmentation part 41.6881485 magnetization
Broyden mixing:
rms(total) = 0.72658E-03 rms(broyden)= 0.72583E-03
rms(prec ) = 0.89007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
7.0634 3.3854 2.5815 2.4780 0.9878 0.9878 1.1872 1.1872 1.0262 1.0262
1.0933 1.0933 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78040.91686542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15134646
PAW double counting = 82567.60054594 -82171.08892907
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5283.21992398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55984886 eV
energy without entropy = -846.57144475 energy(sigma->0) = -846.56371416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1081785E-03 (-0.3188941E-05)
number of electron 559.9999866 magnetization
augmentation part 41.6879133 magnetization
Broyden mixing:
rms(total) = 0.63410E-03 rms(broyden)= 0.63294E-03
rms(prec ) = 0.71913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
7.3324 3.5725 2.7879 2.4784 1.2454 1.2454 0.9836 0.9836 1.2225 0.9258
0.9258 1.0026 1.0026 0.8553 0.6672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78041.08588411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15389013
PAW double counting = 82569.16774520 -82172.65636798
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5283.05331749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55995704 eV
energy without entropy = -846.57155293 energy(sigma->0) = -846.56382234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4727518E-04 (-0.3257116E-06)
number of electron 559.9999866 magnetization
augmentation part 41.6880071 magnetization
Broyden mixing:
rms(total) = 0.55950E-03 rms(broyden)= 0.55946E-03
rms(prec ) = 0.60890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
7.4736 3.8221 2.8156 2.4575 1.7559 0.9725 0.9725 1.2204 1.2204 0.9647
0.9647 1.0567 1.0567 0.8566 0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78041.14949459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15419160
PAW double counting = 82568.36705392 -82171.85465637
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5282.99107609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56000432 eV
energy without entropy = -846.57160020 energy(sigma->0) = -846.56386961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2446138E-04 (-0.2230799E-06)
number of electron 559.9999866 magnetization
augmentation part 41.6880406 magnetization
Broyden mixing:
rms(total) = 0.25520E-03 rms(broyden)= 0.25509E-03
rms(prec ) = 0.28888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
7.8228 4.6380 2.9339 2.5006 2.2465 0.9855 0.9855 1.1690 1.1690 1.1201
1.0556 1.0556 0.9947 0.8490 0.8490 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78041.20148201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15473603
PAW double counting = 82570.63840592 -82174.12532776
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5282.94033815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56002878 eV
energy without entropy = -846.57162466 energy(sigma->0) = -846.56389407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8439529E-05 (-0.1623655E-06)
number of electron 559.9999866 magnetization
augmentation part 41.6880406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46122.18521033
-Hartree energ DENC = -78041.25244273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15545509
PAW double counting = 82571.27325860 -82174.75992218
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5282.89036320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56003722 eV
energy without entropy = -846.57163310 energy(sigma->0) = -846.56390251
--------------------------------------------------------------------------------------------------------
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 -90.3344 2 -90.3154 3 -90.2392 4 -89.9606 5 -90.0887
6 -90.2317 7 -90.4164 8 -90.1965 9 -90.2557 10 -90.2467
11 -89.9347 12 -90.4641 13 -90.2195 14 -90.3442 15 -90.4726
16 -90.2969 17 -91.2116 18 -89.9743 19 -90.4222 20 -90.2030
21 -90.4933 22 -90.2583 23 -90.1857 24 -90.6921 25 -89.9553
26 -90.5961 27 -90.1975 28 -91.2351 29 -90.8249 30 -90.5912
31 -90.6654 32 -75.4483 33 -76.3576 34 -76.1648 35 -76.0379
36 -76.4594 37 -76.1447 38 -76.1561 39 -75.9272 40 -76.0695
41 -76.2950 42 -76.0786 43 -75.7586 44 -76.2143 45 -76.3476
46 -76.2172 47 -76.7558 48 -75.4748 49 -76.0037 50 -76.1152
51 -76.1617 52 -76.4304 53 -76.2087 54 -76.1726 55 -76.2063
56 -76.0584 57 -76.3411 58 -76.0595 59 -76.3571 60 -76.1362
61 -76.0861 62 -76.5832 63 -75.4781 64 -76.5258 65 -76.1465
66 -76.9579 67 -76.5115 68 -76.4493 69 -76.1297 70 -76.6448
71 -76.0805 72 -76.3899 73 -76.0648 74 -76.5743 75 -76.2894
76 -76.7909 77 -76.3062 78 -76.3742 79 -75.5001 80 -76.1296
81 -76.1008 82 -76.5715 83 -76.4968 84 -76.2586 85 -76.1736
86 -76.9549 87 -76.0573 88 -76.5552 89 -76.0481 90 -76.5186
91 -76.1944 92 -76.2981 93 -76.2037 94 -76.3368 95 -76.5586
96 -76.5210 97 -76.3915 98 -76.3658 99 -76.0162 100 -76.3196
101 -74.5846 102 -38.9353 103 -40.6671 104 -38.9707 105 -40.6259
106 -38.9489 107 -40.7142 108 -38.9756 109 -40.6981 110 -40.4774
111 -40.3501 112 -40.6457 113 -40.2360 114 -40.0737 115 -40.4965
116 -38.7178 117 -38.6838
E-fermi : -1.1950 XC(G=0): -6.1371 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4654 2.00000
2 -21.8863 2.00000
3 -21.8822 2.00000
4 -21.7693 2.00000
5 -21.6520 2.00000
6 -21.6321 2.00000
7 -21.5808 2.00000
8 -21.4975 2.00000
9 -21.4683 2.00000
10 -21.4249 2.00000
11 -21.3983 2.00000
12 -21.3722 2.00000
13 -21.3138 2.00000
14 -21.2393 2.00000
15 -21.1396 2.00000
16 -21.1133 2.00000
17 -21.1064 2.00000
18 -21.0950 2.00000
19 -21.0413 2.00000
20 -21.0361 2.00000
21 -20.9730 2.00000
22 -20.9022 2.00000
23 -20.8899 2.00000
24 -20.7964 2.00000
25 -20.7874 2.00000
26 -20.7268 2.00000
27 -20.6496 2.00000
28 -20.5929 2.00000
29 -20.5556 2.00000
30 -20.5240 2.00000
31 -20.4361 2.00000
32 -20.4323 2.00000
33 -20.4068 2.00000
34 -20.3908 2.00000
35 -20.3584 2.00000
36 -20.3409 2.00000
37 -20.3158 2.00000
38 -20.2754 2.00000
39 -20.2145 2.00000
40 -20.1764 2.00000
41 -20.1608 2.00000
42 -20.1468 2.00000
43 -20.1308 2.00000
44 -20.0915 2.00000
45 -20.0689 2.00000
46 -20.0233 2.00000
47 -20.0135 2.00000
48 -20.0030 2.00000
49 -19.9720 2.00000
50 -19.9519 2.00000
51 -19.9356 2.00000
52 -19.9139 2.00000
53 -19.8996 2.00000
54 -19.8804 2.00000
55 -19.8713 2.00000
56 -19.8276 2.00000
57 -19.8202 2.00000
58 -19.7937 2.00000
59 -19.7798 2.00000
60 -19.7581 2.00000
61 -19.7482 2.00000
62 -19.7045 2.00000
63 -19.6984 2.00000
64 -19.6909 2.00000
65 -19.6703 2.00000
66 -19.6620 2.00000
67 -19.5846 2.00000
68 -19.5553 2.00000
69 -19.5526 2.00000
70 -19.2594 2.00000
71 -11.7389 2.00000
72 -11.3156 2.00000
73 -11.2003 2.00000
74 -11.0165 2.00000
75 -10.9570 2.00000
76 -10.9321 2.00000
77 -10.8959 2.00000
78 -10.7975 2.00000
79 -10.7831 2.00000
80 -10.7601 2.00000
81 -10.5186 2.00000
82 -10.1318 2.00000
83 -10.0166 2.00000
84 -10.0005 2.00000
85 -9.9820 2.00000
86 -9.9646 2.00000
87 -9.9537 2.00000
88 -9.8915 2.00000
89 -9.8792 2.00000
90 -9.7339 2.00000
91 -9.6671 2.00000
92 -9.5127 2.00000
93 -9.1795 2.00000
94 -9.0983 2.00000
95 -8.9704 2.00000
96 -8.9417 2.00000
97 -8.8799 2.00000
98 -8.8441 2.00000
99 -8.7885 2.00000
100 -8.7516 2.00000
101 -8.7297 2.00000
102 -8.6494 2.00000
103 -8.6068 2.00000
104 -8.5438 2.00000
105 -8.4755 2.00000
106 -8.3872 2.00000
107 -8.3695 2.00000
108 -8.2965 2.00000
109 -8.1922 2.00000
110 -8.1359 2.00000
111 -8.1330 2.00000
112 -8.0650 2.00000
113 -8.0388 2.00000
114 -8.0067 2.00000
115 -8.0020 2.00000
116 -7.9698 2.00000
117 -7.9643 2.00000
118 -7.9311 2.00000
119 -7.9151 2.00000
120 -7.8991 2.00000
121 -7.8872 2.00000
122 -7.8562 2.00000
123 -7.8344 2.00000
124 -7.7965 2.00000
125 -7.7523 2.00000
126 -7.7161 2.00000
127 -7.7120 2.00000
128 -7.6853 2.00000
129 -7.6381 2.00000
130 -7.6163 2.00000
131 -7.5626 2.00000
132 -7.5422 2.00000
133 -7.4951 2.00000
134 -7.4884 2.00000
135 -7.4349 2.00000
136 -7.3896 2.00000
137 -7.3520 2.00000
138 -7.2896 2.00000
139 -7.2165 2.00000
140 -7.1290 2.00000
141 -6.9641 2.00000
142 -6.6575 2.00000
143 -6.2923 2.00000
144 -6.0171 2.00000
145 -5.9490 2.00000
146 -5.8291 2.00000
147 -5.7611 2.00000
148 -5.7489 2.00000
149 -5.7084 2.00000
150 -5.6787 2.00000
151 -5.6460 2.00000
152 -5.6314 2.00000
153 -5.5774 2.00000
154 -5.5378 2.00000
155 -5.5128 2.00000
156 -5.4821 2.00000
157 -5.4668 2.00000
158 -5.4585 2.00000
159 -5.4115 2.00000
160 -5.4040 2.00000
161 -5.3894 2.00000
162 -5.3683 2.00000
163 -5.3598 2.00000
164 -5.3253 2.00000
165 -5.2573 2.00000
166 -5.2481 2.00000
167 -5.2223 2.00000
168 -5.1811 2.00000
169 -5.1130 2.00000
170 -5.0823 2.00000
171 -5.0699 2.00000
172 -5.0517 2.00000
173 -5.0345 2.00000
174 -5.0162 2.00000
175 -4.9884 2.00000
176 -4.9493 2.00000
177 -4.9240 2.00000
178 -4.9165 2.00000
179 -4.8865 2.00000
180 -4.8667 2.00000
181 -4.8446 2.00000
182 -4.8266 2.00000
183 -4.8136 2.00000
184 -4.7919 2.00000
185 -4.7555 2.00000
186 -4.7435 2.00000
187 -4.7213 2.00000
188 -4.7183 2.00000
189 -4.6985 2.00000
190 -4.6740 2.00000
191 -4.6491 2.00000
192 -4.6253 2.00000
193 -4.6043 2.00000
194 -4.5909 2.00000
195 -4.5492 2.00000
196 -4.5236 2.00000
197 -4.5144 2.00000
198 -4.4750 2.00000
199 -4.4555 2.00000
200 -4.4328 2.00000
201 -4.4116 2.00000
202 -4.3896 2.00000
203 -4.3660 2.00000
204 -4.3412 2.00000
205 -4.3338 2.00000
206 -4.3043 2.00000
207 -4.2974 2.00000
208 -4.2596 2.00000
209 -4.2542 2.00000
210 -4.2263 2.00000
211 -4.1891 2.00000
212 -4.1557 2.00000
213 -4.1415 2.00000
214 -4.1063 2.00000
215 -4.0853 2.00000
216 -4.0433 2.00000
217 -4.0366 2.00000
218 -3.9905 2.00000
219 -3.9652 2.00000
220 -3.9450 2.00000
221 -3.9223 2.00000
222 -3.9133 2.00000
223 -3.8742 2.00000
224 -3.8534 2.00000
225 -3.8438 2.00000
226 -3.8353 2.00000
227 -3.8064 2.00000
228 -3.7938 2.00000
229 -3.7544 2.00000
230 -3.7476 2.00000
231 -3.7235 2.00000
232 -3.7113 2.00000
233 -3.6740 2.00000
234 -3.6560 2.00000
235 -3.6235 2.00000
236 -3.6162 2.00000
237 -3.5818 2.00000
238 -3.5633 2.00000
239 -3.5299 2.00000
240 -3.5105 2.00000
241 -3.4855 2.00000
242 -3.4661 2.00000
243 -3.4292 2.00000
244 -3.4175 2.00000
245 -3.4043 2.00000
246 -3.3847 2.00000
247 -3.3554 2.00000
248 -3.3271 2.00000
249 -3.3226 2.00000
250 -3.2945 2.00000
251 -3.2570 2.00000
252 -3.2470 2.00000
253 -3.2429 2.00000
254 -3.2117 2.00000
255 -3.1912 2.00000
256 -3.1630 2.00000
257 -3.1465 2.00000
258 -3.1217 2.00000
259 -3.0935 2.00000
260 -3.0918 2.00000
261 -3.0686 2.00000
262 -3.0442 2.00000
263 -3.0200 2.00000
264 -3.0005 2.00000
265 -2.9916 2.00000
266 -2.9721 2.00000
267 -2.9565 2.00000
268 -2.8848 2.00000
269 -2.8561 2.00000
270 -2.8192 2.00000
271 -2.7852 2.00000
272 -2.7469 2.00000
273 -2.7083 2.00000
274 -2.6727 2.00000
275 -2.6374 2.00000
276 -2.5688 2.00000
277 -2.5108 2.00000
278 -2.4962 2.00000
279 -2.4339 2.00000
280 -1.3634 2.00000
281 2.5211 -0.00000
282 3.1249 -0.00000
283 3.6192 -0.00000
284 4.0174 -0.00000
285 4.3414 0.00000
286 4.4582 0.00000
287 4.4923 0.00000
288 4.5348 0.00000
289 4.6129 0.00000
290 4.8362 0.00000
291 4.8710 0.00000
292 5.0393 0.00000
293 5.1519 0.00000
294 5.1796 0.00000
295 5.2250 0.00000
296 5.2815 0.00000
297 5.3485 0.00000
298 5.3863 0.00000
299 5.4579 0.00000
300 5.5129 0.00000
301 5.6176 0.00000
302 5.6471 0.00000
303 5.7116 0.00000
304 5.7489 0.00000
305 5.8471 0.00000
306 5.8753 0.00000
307 5.9603 0.00000
308 6.0158 0.00000
309 6.0689 0.00000
310 6.1010 0.00000
311 6.2010 0.00000
312 6.2111 0.00000
313 6.2298 0.00000
314 6.2478 0.00000
315 6.3178 0.00000
316 6.3376 0.00000
317 6.3597 0.00000
318 6.4105 0.00000
319 6.4163 0.00000
320 6.4697 0.00000
321 6.5221 0.00000
322 6.5657 0.00000
323 6.5957 0.00000
324 6.6193 0.00000
325 6.6304 0.00000
326 6.6483 0.00000
327 6.6644 0.00000
328 6.7511 0.00000
329 6.7580 0.00000
330 6.7901 0.00000
331 6.8089 0.00000
332 6.8315 0.00000
333 6.8707 0.00000
334 6.8834 0.00000
335 6.9050 0.00000
336 6.9298 0.00000
337 6.9799 0.00000
338 7.0154 0.00000
339 7.0637 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4485 2.00000
2 -21.9573 2.00000
3 -21.8197 2.00000
4 -21.7388 2.00000
5 -21.7085 2.00000
6 -21.6098 2.00000
7 -21.5629 2.00000
8 -21.5179 2.00000
9 -21.4460 2.00000
10 -21.3943 2.00000
11 -21.3473 2.00000
12 -21.3297 2.00000
13 -21.3135 2.00000
14 -21.3001 2.00000
15 -21.2722 2.00000
16 -21.2492 2.00000
17 -21.2142 2.00000
18 -21.1818 2.00000
19 -20.9892 2.00000
20 -20.9635 2.00000
21 -20.8710 2.00000
22 -20.8372 2.00000
23 -20.8038 2.00000
24 -20.7940 2.00000
25 -20.7073 2.00000
26 -20.6927 2.00000
27 -20.6595 2.00000
28 -20.6222 2.00000
29 -20.6016 2.00000
30 -20.5333 2.00000
31 -20.4904 2.00000
32 -20.4379 2.00000
33 -20.3965 2.00000
34 -20.3626 2.00000
35 -20.3270 2.00000
36 -20.3191 2.00000
37 -20.2633 2.00000
38 -20.2490 2.00000
39 -20.2153 2.00000
40 -20.2106 2.00000
41 -20.1767 2.00000
42 -20.1479 2.00000
43 -20.0906 2.00000
44 -20.0765 2.00000
45 -20.0465 2.00000
46 -20.0315 2.00000
47 -20.0168 2.00000
48 -20.0007 2.00000
49 -19.9882 2.00000
50 -19.9760 2.00000
51 -19.9352 2.00000
52 -19.9309 2.00000
53 -19.9011 2.00000
54 -19.8887 2.00000
55 -19.8727 2.00000
56 -19.8378 2.00000
57 -19.8292 2.00000
58 -19.7851 2.00000
59 -19.7728 2.00000
60 -19.7615 2.00000
61 -19.7556 2.00000
62 -19.7459 2.00000
63 -19.7375 2.00000
64 -19.6994 2.00000
65 -19.6770 2.00000
66 -19.6578 2.00000
67 -19.5750 2.00000
68 -19.5546 2.00000
69 -19.5513 2.00000
70 -19.2600 2.00000
71 -11.5271 2.00000
72 -11.4011 2.00000
73 -11.2408 2.00000
74 -11.1103 2.00000
75 -11.0005 2.00000
76 -10.9444 2.00000
77 -10.7177 2.00000
78 -10.6717 2.00000
79 -10.6197 2.00000
80 -10.5967 2.00000
81 -10.5785 2.00000
82 -10.5290 2.00000
83 -10.4407 2.00000
84 -10.3722 2.00000
85 -10.0595 2.00000
86 -9.9636 2.00000
87 -9.8917 2.00000
88 -9.7893 2.00000
89 -9.6199 2.00000
90 -9.3358 2.00000
91 -9.2883 2.00000
92 -9.2353 2.00000
93 -9.2003 2.00000
94 -9.1807 2.00000
95 -9.1780 2.00000
96 -9.1257 2.00000
97 -9.0914 2.00000
98 -8.9689 2.00000
99 -8.7945 2.00000
100 -8.7535 2.00000
101 -8.7160 2.00000
102 -8.6867 2.00000
103 -8.6383 2.00000
104 -8.5594 2.00000
105 -8.4962 2.00000
106 -8.3838 2.00000
107 -8.2964 2.00000
108 -8.2613 2.00000
109 -8.1848 2.00000
110 -8.1320 2.00000
111 -8.0944 2.00000
112 -8.0476 2.00000
113 -8.0397 2.00000
114 -8.0233 2.00000
115 -7.9981 2.00000
116 -7.9773 2.00000
117 -7.9318 2.00000
118 -7.9259 2.00000
119 -7.8899 2.00000
120 -7.8742 2.00000
121 -7.8469 2.00000
122 -7.8236 2.00000
123 -7.7940 2.00000
124 -7.7639 2.00000
125 -7.7551 2.00000
126 -7.7426 2.00000
127 -7.7322 2.00000
128 -7.6969 2.00000
129 -7.6780 2.00000
130 -7.6475 2.00000
131 -7.5797 2.00000
132 -7.5650 2.00000
133 -7.5228 2.00000
134 -7.4742 2.00000
135 -7.4447 2.00000
136 -7.4281 2.00000
137 -7.3602 2.00000
138 -7.3450 2.00000
139 -7.1894 2.00000
140 -7.0939 2.00000
141 -6.9493 2.00000
142 -6.7013 2.00000
143 -6.2149 2.00000
144 -6.0511 2.00000
145 -5.9514 2.00000
146 -5.8369 2.00000
147 -5.7799 2.00000
148 -5.7349 2.00000
149 -5.7126 2.00000
150 -5.6865 2.00000
151 -5.6685 2.00000
152 -5.6264 2.00000
153 -5.5824 2.00000
154 -5.5488 2.00000
155 -5.5263 2.00000
156 -5.4724 2.00000
157 -5.4241 2.00000
158 -5.3966 2.00000
159 -5.3705 2.00000
160 -5.3645 2.00000
161 -5.3466 2.00000
162 -5.3220 2.00000
163 -5.3018 2.00000
164 -5.2611 2.00000
165 -5.2585 2.00000
166 -5.2268 2.00000
167 -5.2037 2.00000
168 -5.1820 2.00000
169 -5.1560 2.00000
170 -5.1361 2.00000
171 -5.1177 2.00000
172 -5.0857 2.00000
173 -5.0609 2.00000
174 -5.0539 2.00000
175 -5.0220 2.00000
176 -5.0077 2.00000
177 -4.9972 2.00000
178 -4.9694 2.00000
179 -4.9348 2.00000
180 -4.8885 2.00000
181 -4.8529 2.00000
182 -4.8363 2.00000
183 -4.8037 2.00000
184 -4.7803 2.00000
185 -4.7587 2.00000
186 -4.7511 2.00000
187 -4.7038 2.00000
188 -4.6937 2.00000
189 -4.6679 2.00000
190 -4.6383 2.00000
191 -4.6324 2.00000
192 -4.5952 2.00000
193 -4.5461 2.00000
194 -4.5346 2.00000
195 -4.5224 2.00000
196 -4.5128 2.00000
197 -4.4882 2.00000
198 -4.4758 2.00000
199 -4.4563 2.00000
200 -4.4307 2.00000
201 -4.3990 2.00000
202 -4.3739 2.00000
203 -4.3584 2.00000
204 -4.3323 2.00000
205 -4.3039 2.00000
206 -4.2994 2.00000
207 -4.2768 2.00000
208 -4.2485 2.00000
209 -4.2421 2.00000
210 -4.2243 2.00000
211 -4.1722 2.00000
212 -4.1606 2.00000
213 -4.1416 2.00000
214 -4.1150 2.00000
215 -4.0924 2.00000
216 -4.0799 2.00000
217 -4.0707 2.00000
218 -4.0627 2.00000
219 -3.9786 2.00000
220 -3.9568 2.00000
221 -3.9251 2.00000
222 -3.8866 2.00000
223 -3.8806 2.00000
224 -3.8653 2.00000
225 -3.8441 2.00000
226 -3.8343 2.00000
227 -3.8226 2.00000
228 -3.8114 2.00000
229 -3.7919 2.00000
230 -3.7530 2.00000
231 -3.7315 2.00000
232 -3.7158 2.00000
233 -3.6902 2.00000
234 -3.6741 2.00000
235 -3.6630 2.00000
236 -3.6209 2.00000
237 -3.6127 2.00000
238 -3.5815 2.00000
239 -3.5533 2.00000
240 -3.5138 2.00000
241 -3.5041 2.00000
242 -3.4388 2.00000
243 -3.4315 2.00000
244 -3.3893 2.00000
245 -3.3746 2.00000
246 -3.3665 2.00000
247 -3.3427 2.00000
248 -3.3098 2.00000
249 -3.3071 2.00000
250 -3.2908 2.00000
251 -3.2779 2.00000
252 -3.2596 2.00000
253 -3.2175 2.00000
254 -3.1955 2.00000
255 -3.1804 2.00000
256 -3.1480 2.00000
257 -3.1230 2.00000
258 -3.0996 2.00000
259 -3.0909 2.00000
260 -3.0778 2.00000
261 -3.0741 2.00000
262 -3.0422 2.00000
263 -3.0271 2.00000
264 -3.0050 2.00000
265 -2.9947 2.00000
266 -2.9513 2.00000
267 -2.9370 2.00000
268 -2.8936 2.00000
269 -2.8894 2.00000
270 -2.8184 2.00000
271 -2.8132 2.00000
272 -2.7640 2.00000
273 -2.6819 2.00000
274 -2.6478 2.00000
275 -2.6404 2.00000
276 -2.5929 2.00000
277 -2.5226 2.00000
278 -2.5018 2.00000
279 -2.4747 2.00000
280 -1.3630 1.99917
281 2.7927 -0.00000
282 3.5636 -0.00000
283 3.6539 -0.00000
284 3.7239 -0.00000
285 3.9723 -0.00000
286 4.1846 0.00000
287 4.3490 0.00000
288 4.6934 0.00000
289 4.7472 0.00000
290 4.7580 0.00000
291 4.8191 0.00000
292 4.8470 0.00000
293 4.9188 0.00000
294 5.1166 0.00000
295 5.1900 0.00000
296 5.2864 0.00000
297 5.3771 0.00000
298 5.4701 0.00000
299 5.5358 0.00000
300 5.6157 0.00000
301 5.6659 0.00000
302 5.7387 0.00000
303 5.7633 0.00000
304 5.8010 0.00000
305 5.8410 0.00000
306 5.9184 0.00000
307 5.9765 0.00000
308 5.9987 0.00000
309 6.0719 0.00000
310 6.1173 0.00000
311 6.1374 0.00000
312 6.1709 0.00000
313 6.2439 0.00000
314 6.2950 0.00000
315 6.3527 0.00000
316 6.3700 0.00000
317 6.4050 0.00000
318 6.4355 0.00000
319 6.5167 0.00000
320 6.5398 0.00000
321 6.5439 0.00000
322 6.5779 0.00000
323 6.6130 0.00000
324 6.6399 0.00000
325 6.6491 0.00000
326 6.6793 0.00000
327 6.7283 0.00000
328 6.7578 0.00000
329 6.7702 0.00000
330 6.7867 0.00000
331 6.8183 0.00000
332 6.8412 0.00000
333 6.8653 0.00000
334 6.8911 0.00000
335 6.9042 0.00000
336 6.9383 0.00000
337 6.9415 0.00000
338 6.9815 0.00000
339 7.0003 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4529 2.00000
2 -21.9034 2.00000
3 -21.8448 2.00000
4 -21.7686 2.00000
5 -21.7364 2.00000
6 -21.5825 2.00000
7 -21.5609 2.00000
8 -21.5003 2.00000
9 -21.4570 2.00000
10 -21.3819 2.00000
11 -21.3731 2.00000
12 -21.3452 2.00000
13 -21.3030 2.00000
14 -21.2998 2.00000
15 -21.2701 2.00000
16 -21.2370 2.00000
17 -21.2154 2.00000
18 -21.1022 2.00000
19 -21.0320 2.00000
20 -20.9843 2.00000
21 -20.8972 2.00000
22 -20.8759 2.00000
23 -20.8072 2.00000
24 -20.7706 2.00000
25 -20.7250 2.00000
26 -20.7008 2.00000
27 -20.6457 2.00000
28 -20.5883 2.00000
29 -20.5853 2.00000
30 -20.5516 2.00000
31 -20.4949 2.00000
32 -20.4333 2.00000
33 -20.4128 2.00000
34 -20.3811 2.00000
35 -20.3502 2.00000
36 -20.2945 2.00000
37 -20.2506 2.00000
38 -20.2434 2.00000
39 -20.2232 2.00000
40 -20.2190 2.00000
41 -20.1778 2.00000
42 -20.1426 2.00000
43 -20.0925 2.00000
44 -20.0613 2.00000
45 -20.0545 2.00000
46 -20.0326 2.00000
47 -20.0160 2.00000
48 -19.9725 2.00000
49 -19.9566 2.00000
50 -19.9497 2.00000
51 -19.9140 2.00000
52 -19.9036 2.00000
53 -19.9008 2.00000
54 -19.8825 2.00000
55 -19.8643 2.00000
56 -19.8572 2.00000
57 -19.8424 2.00000
58 -19.8037 2.00000
59 -19.7963 2.00000
60 -19.7852 2.00000
61 -19.7781 2.00000
62 -19.7617 2.00000
63 -19.6973 2.00000
64 -19.6754 2.00000
65 -19.6572 2.00000
66 -19.6374 2.00000
67 -19.6266 2.00000
68 -19.6002 2.00000
69 -19.5393 2.00000
70 -19.2594 2.00000
71 -11.5603 2.00000
72 -11.4595 2.00000
73 -11.2444 2.00000
74 -11.0729 2.00000
75 -10.9110 2.00000
76 -10.9049 2.00000
77 -10.7655 2.00000
78 -10.6804 2.00000
79 -10.6164 2.00000
80 -10.5437 2.00000
81 -10.5331 2.00000
82 -10.5086 2.00000
83 -10.4851 2.00000
84 -10.4685 2.00000
85 -10.0004 2.00000
86 -9.9549 2.00000
87 -9.9278 2.00000
88 -9.8720 2.00000
89 -9.4459 2.00000
90 -9.3534 2.00000
91 -9.3270 2.00000
92 -9.2840 2.00000
93 -9.2292 2.00000
94 -9.2034 2.00000
95 -9.1408 2.00000
96 -9.1228 2.00000
97 -9.1090 2.00000
98 -8.9000 2.00000
99 -8.8532 2.00000
100 -8.7170 2.00000
101 -8.6095 2.00000
102 -8.5726 2.00000
103 -8.4907 2.00000
104 -8.4556 2.00000
105 -8.4371 2.00000
106 -8.4059 2.00000
107 -8.3854 2.00000
108 -8.3745 2.00000
109 -8.3404 2.00000
110 -8.2946 2.00000
111 -8.1798 2.00000
112 -8.1623 2.00000
113 -8.0854 2.00000
114 -8.0384 2.00000
115 -8.0223 2.00000
116 -7.9688 2.00000
117 -7.9411 2.00000
118 -7.8873 2.00000
119 -7.8656 2.00000
120 -7.8505 2.00000
121 -7.8372 2.00000
122 -7.8098 2.00000
123 -7.7838 2.00000
124 -7.7678 2.00000
125 -7.7639 2.00000
126 -7.7370 2.00000
127 -7.7078 2.00000
128 -7.6842 2.00000
129 -7.6416 2.00000
130 -7.6236 2.00000
131 -7.6021 2.00000
132 -7.5829 2.00000
133 -7.5297 2.00000
134 -7.5095 2.00000
135 -7.4063 2.00000
136 -7.3902 2.00000
137 -7.3695 2.00000
138 -7.3521 2.00000
139 -7.2051 2.00000
140 -7.1426 2.00000
141 -6.9712 2.00000
142 -6.6502 2.00000
143 -6.2437 2.00000
144 -6.0366 2.00000
145 -5.9723 2.00000
146 -5.8700 2.00000
147 -5.7604 2.00000
148 -5.6795 2.00000
149 -5.6627 2.00000
150 -5.6157 2.00000
151 -5.6155 2.00000
152 -5.5835 2.00000
153 -5.5642 2.00000
154 -5.5485 2.00000
155 -5.5261 2.00000
156 -5.4883 2.00000
157 -5.4702 2.00000
158 -5.4234 2.00000
159 -5.4131 2.00000
160 -5.3959 2.00000
161 -5.3724 2.00000
162 -5.3376 2.00000
163 -5.3070 2.00000
164 -5.2545 2.00000
165 -5.2188 2.00000
166 -5.1936 2.00000
167 -5.1838 2.00000
168 -5.1678 2.00000
169 -5.1496 2.00000
170 -5.1172 2.00000
171 -5.0925 2.00000
172 -5.0793 2.00000
173 -5.0504 2.00000
174 -5.0259 2.00000
175 -5.0089 2.00000
176 -4.9760 2.00000
177 -4.9453 2.00000
178 -4.9300 2.00000
179 -4.9206 2.00000
180 -4.8616 2.00000
181 -4.8456 2.00000
182 -4.8241 2.00000
183 -4.8164 2.00000
184 -4.7956 2.00000
185 -4.7792 2.00000
186 -4.7609 2.00000
187 -4.7408 2.00000
188 -4.7141 2.00000
189 -4.6966 2.00000
190 -4.6604 2.00000
191 -4.6545 2.00000
192 -4.6259 2.00000
193 -4.6130 2.00000
194 -4.5873 2.00000
195 -4.5650 2.00000
196 -4.5329 2.00000
197 -4.5031 2.00000
198 -4.4841 2.00000
199 -4.4576 2.00000
200 -4.4228 2.00000
201 -4.3940 2.00000
202 -4.3655 2.00000
203 -4.3455 2.00000
204 -4.3260 2.00000
205 -4.3029 2.00000
206 -4.2818 2.00000
207 -4.2505 2.00000
208 -4.2256 2.00000
209 -4.2130 2.00000
210 -4.1650 2.00000
211 -4.1509 2.00000
212 -4.1432 2.00000
213 -4.1350 2.00000
214 -4.1150 2.00000
215 -4.0871 2.00000
216 -4.0635 2.00000
217 -4.0402 2.00000
218 -4.0136 2.00000
219 -4.0090 2.00000
220 -3.9901 2.00000
221 -3.9883 2.00000
222 -3.9470 2.00000
223 -3.9324 2.00000
224 -3.9102 2.00000
225 -3.9035 2.00000
226 -3.8469 2.00000
227 -3.8094 2.00000
228 -3.8031 2.00000
229 -3.7416 2.00000
230 -3.7297 2.00000
231 -3.7105 2.00000
232 -3.7010 2.00000
233 -3.6952 2.00000
234 -3.6679 2.00000
235 -3.6155 2.00000
236 -3.6100 2.00000
237 -3.6033 2.00000
238 -3.5806 2.00000
239 -3.5166 2.00000
240 -3.4770 2.00000
241 -3.4633 2.00000
242 -3.4453 2.00000
243 -3.4399 2.00000
244 -3.4255 2.00000
245 -3.4129 2.00000
246 -3.3453 2.00000
247 -3.3343 2.00000
248 -3.3119 2.00000
249 -3.3002 2.00000
250 -3.2857 2.00000
251 -3.2600 2.00000
252 -3.2530 2.00000
253 -3.2320 2.00000
254 -3.2208 2.00000
255 -3.1817 2.00000
256 -3.1806 2.00000
257 -3.1490 2.00000
258 -3.1446 2.00000
259 -3.1199 2.00000
260 -3.1106 2.00000
261 -3.0831 2.00000
262 -3.0503 2.00000
263 -3.0081 2.00000
264 -2.9934 2.00000
265 -2.9646 2.00000
266 -2.9427 2.00000
267 -2.9231 2.00000
268 -2.9148 2.00000
269 -2.8941 2.00000
270 -2.8756 2.00000
271 -2.7978 2.00000
272 -2.7485 2.00000
273 -2.6868 2.00000
274 -2.6409 2.00000
275 -2.6303 2.00000
276 -2.6218 2.00000
277 -2.5291 2.00000
278 -2.4877 2.00000
279 -2.4565 2.00000
280 -1.3638 2.00077
281 3.0027 -0.00000
282 3.2581 -0.00000
283 3.6193 -0.00000
284 3.6584 -0.00000
285 4.0719 -0.00000
286 4.0885 -0.00000
287 4.4026 0.00000
288 4.6235 0.00000
289 4.7426 0.00000
290 4.7713 0.00000
291 4.8138 0.00000
292 4.8666 0.00000
293 5.0654 0.00000
294 5.1933 0.00000
295 5.2814 0.00000
296 5.3356 0.00000
297 5.4101 0.00000
298 5.4918 0.00000
299 5.5403 0.00000
300 5.5892 0.00000
301 5.6380 0.00000
302 5.6525 0.00000
303 5.6937 0.00000
304 5.7418 0.00000
305 5.8903 0.00000
306 5.9058 0.00000
307 5.9197 0.00000
308 5.9568 0.00000
309 6.0263 0.00000
310 6.0444 0.00000
311 6.1782 0.00000
312 6.2333 0.00000
313 6.2648 0.00000
314 6.3002 0.00000
315 6.3794 0.00000
316 6.4054 0.00000
317 6.4373 0.00000
318 6.4484 0.00000
319 6.4575 0.00000
320 6.4935 0.00000
321 6.5195 0.00000
322 6.5335 0.00000
323 6.6034 0.00000
324 6.6260 0.00000
325 6.6579 0.00000
326 6.6869 0.00000
327 6.7079 0.00000
328 6.7374 0.00000
329 6.7563 0.00000
330 6.7900 0.00000
331 6.8094 0.00000
332 6.8426 0.00000
333 6.8552 0.00000
334 6.9006 0.00000
335 6.9287 0.00000
336 6.9586 0.00000
337 6.9856 0.00000
338 7.0419 0.00000
339 7.0685 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4370 2.00000
2 -21.9316 2.00000
3 -21.8299 2.00000
4 -21.7388 2.00000
5 -21.6775 2.00000
6 -21.6516 2.00000
7 -21.5760 2.00000
8 -21.5093 2.00000
9 -21.4866 2.00000
10 -21.4511 2.00000
11 -21.4005 2.00000
12 -21.3704 2.00000
13 -21.3115 2.00000
14 -21.2873 2.00000
15 -21.2284 2.00000
16 -21.1907 2.00000
17 -21.1402 2.00000
18 -21.1063 2.00000
19 -21.0816 2.00000
20 -20.9758 2.00000
21 -20.9448 2.00000
22 -20.9169 2.00000
23 -20.8177 2.00000
24 -20.7708 2.00000
25 -20.7224 2.00000
26 -20.6753 2.00000
27 -20.6418 2.00000
28 -20.5649 2.00000
29 -20.5233 2.00000
30 -20.4945 2.00000
31 -20.4664 2.00000
32 -20.4261 2.00000
33 -20.4113 2.00000
34 -20.3894 2.00000
35 -20.3627 2.00000
36 -20.3123 2.00000
37 -20.2567 2.00000
38 -20.2119 2.00000
39 -20.1890 2.00000
40 -20.1385 2.00000
41 -20.1237 2.00000
42 -20.1082 2.00000
43 -20.1037 2.00000
44 -20.0842 2.00000
45 -20.0691 2.00000
46 -20.0654 2.00000
47 -20.0295 2.00000
48 -20.0127 2.00000
49 -19.9932 2.00000
50 -19.9530 2.00000
51 -19.9522 2.00000
52 -19.9086 2.00000
53 -19.9005 2.00000
54 -19.8879 2.00000
55 -19.8670 2.00000
56 -19.8531 2.00000
57 -19.8441 2.00000
58 -19.8103 2.00000
59 -19.7956 2.00000
60 -19.7756 2.00000
61 -19.7666 2.00000
62 -19.7554 2.00000
63 -19.7511 2.00000
64 -19.7350 2.00000
65 -19.6433 2.00000
66 -19.6276 2.00000
67 -19.6215 2.00000
68 -19.5983 2.00000
69 -19.5374 2.00000
70 -19.2599 2.00000
71 -11.4208 2.00000
72 -11.2380 2.00000
73 -11.1682 2.00000
74 -11.1235 2.00000
75 -11.0876 2.00000
76 -10.9137 2.00000
77 -10.8654 2.00000
78 -10.8433 2.00000
79 -10.7792 2.00000
80 -10.7153 2.00000
81 -10.5220 2.00000
82 -10.4368 2.00000
83 -10.3457 2.00000
84 -10.3000 2.00000
85 -10.0284 2.00000
86 -9.9966 2.00000
87 -9.8619 2.00000
88 -9.7444 2.00000
89 -9.5412 2.00000
90 -9.4800 2.00000
91 -9.4348 2.00000
92 -9.2845 2.00000
93 -9.2541 2.00000
94 -9.1391 2.00000
95 -9.1028 2.00000
96 -8.9937 2.00000
97 -8.9211 2.00000
98 -8.8166 2.00000
99 -8.8062 2.00000
100 -8.7814 2.00000
101 -8.7267 2.00000
102 -8.6674 2.00000
103 -8.6586 2.00000
104 -8.4953 2.00000
105 -8.4561 2.00000
106 -8.4346 2.00000
107 -8.3693 2.00000
108 -8.3583 2.00000
109 -8.3308 2.00000
110 -8.2401 2.00000
111 -8.1562 2.00000
112 -8.1195 2.00000
113 -8.0004 2.00000
114 -7.9950 2.00000
115 -7.9813 2.00000
116 -7.9669 2.00000
117 -7.9347 2.00000
118 -7.9108 2.00000
119 -7.8918 2.00000
120 -7.8635 2.00000
121 -7.8366 2.00000
122 -7.8256 2.00000
123 -7.7961 2.00000
124 -7.7911 2.00000
125 -7.7667 2.00000
126 -7.7346 2.00000
127 -7.6980 2.00000
128 -7.6652 2.00000
129 -7.6522 2.00000
130 -7.6426 2.00000
131 -7.6114 2.00000
132 -7.5861 2.00000
133 -7.5247 2.00000
134 -7.5172 2.00000
135 -7.4672 2.00000
136 -7.4055 2.00000
137 -7.3926 2.00000
138 -7.3510 2.00000
139 -7.1629 2.00000
140 -7.1227 2.00000
141 -6.9657 2.00000
142 -6.6991 2.00000
143 -6.1653 2.00000
144 -6.0469 2.00000
145 -5.9506 2.00000
146 -5.8505 2.00000
147 -5.7580 2.00000
148 -5.7413 2.00000
149 -5.6781 2.00000
150 -5.6317 2.00000
151 -5.6099 2.00000
152 -5.5777 2.00000
153 -5.5704 2.00000
154 -5.5199 2.00000
155 -5.5170 2.00000
156 -5.4880 2.00000
157 -5.4543 2.00000
158 -5.4158 2.00000
159 -5.3857 2.00000
160 -5.3491 2.00000
161 -5.3248 2.00000
162 -5.3197 2.00000
163 -5.2710 2.00000
164 -5.2698 2.00000
165 -5.2403 2.00000
166 -5.2374 2.00000
167 -5.2187 2.00000
168 -5.1937 2.00000
169 -5.1688 2.00000
170 -5.1479 2.00000
171 -5.1280 2.00000
172 -5.0910 2.00000
173 -5.0571 2.00000
174 -5.0294 2.00000
175 -5.0040 2.00000
176 -4.9488 2.00000
177 -4.9325 2.00000
178 -4.9226 2.00000
179 -4.8929 2.00000
180 -4.8664 2.00000
181 -4.8536 2.00000
182 -4.8292 2.00000
183 -4.8238 2.00000
184 -4.8105 2.00000
185 -4.7848 2.00000
186 -4.7697 2.00000
187 -4.7547 2.00000
188 -4.7361 2.00000
189 -4.6944 2.00000
190 -4.6701 2.00000
191 -4.6554 2.00000
192 -4.6241 2.00000
193 -4.5886 2.00000
194 -4.5632 2.00000
195 -4.5261 2.00000
196 -4.4833 2.00000
197 -4.4668 2.00000
198 -4.4430 2.00000
199 -4.4234 2.00000
200 -4.4136 2.00000
201 -4.3819 2.00000
202 -4.3577 2.00000
203 -4.3428 2.00000
204 -4.3170 2.00000
205 -4.2786 2.00000
206 -4.2737 2.00000
207 -4.2381 2.00000
208 -4.2238 2.00000
209 -4.2197 2.00000
210 -4.1999 2.00000
211 -4.1920 2.00000
212 -4.1652 2.00000
213 -4.1530 2.00000
214 -4.1408 2.00000
215 -4.1185 2.00000
216 -4.0726 2.00000
217 -4.0306 2.00000
218 -4.0080 2.00000
219 -3.9838 2.00000
220 -3.9732 2.00000
221 -3.9631 2.00000
222 -3.9334 2.00000
223 -3.9058 2.00000
224 -3.9034 2.00000
225 -3.8811 2.00000
226 -3.8725 2.00000
227 -3.8268 2.00000
228 -3.8157 2.00000
229 -3.7884 2.00000
230 -3.7861 2.00000
231 -3.7280 2.00000
232 -3.7087 2.00000
233 -3.7023 2.00000
234 -3.6806 2.00000
235 -3.6735 2.00000
236 -3.6286 2.00000
237 -3.6127 2.00000
238 -3.5722 2.00000
239 -3.5605 2.00000
240 -3.5291 2.00000
241 -3.5114 2.00000
242 -3.4794 2.00000
243 -3.4314 2.00000
244 -3.4007 2.00000
245 -3.3769 2.00000
246 -3.3481 2.00000
247 -3.3296 2.00000
248 -3.2737 2.00000
249 -3.2715 2.00000
250 -3.2492 2.00000
251 -3.2456 2.00000
252 -3.2319 2.00000
253 -3.2174 2.00000
254 -3.1877 2.00000
255 -3.1751 2.00000
256 -3.1589 2.00000
257 -3.1517 2.00000
258 -3.1242 2.00000
259 -3.1202 2.00000
260 -3.0850 2.00000
261 -3.0738 2.00000
262 -3.0481 2.00000
263 -3.0102 2.00000
264 -2.9831 2.00000
265 -2.9624 2.00000
266 -2.9466 2.00000
267 -2.9399 2.00000
268 -2.9019 2.00000
269 -2.8962 2.00000
270 -2.8889 2.00000
271 -2.8174 2.00000
272 -2.7699 2.00000
273 -2.7326 2.00000
274 -2.6529 2.00000
275 -2.5804 2.00000
276 -2.5662 2.00000
277 -2.5443 2.00000
278 -2.5325 2.00000
279 -2.5098 2.00000
280 -1.3634 2.00006
281 3.2054 -0.00000
282 3.4883 -0.00000
283 4.0138 -0.00000
284 4.0444 -0.00000
285 4.0854 -0.00000
286 4.1048 -0.00000
287 4.1237 -0.00000
288 4.1866 0.00000
289 4.4095 0.00000
290 4.4928 0.00000
291 4.6431 0.00000
292 4.7108 0.00000
293 4.8516 0.00000
294 4.9925 0.00000
295 5.1076 0.00000
296 5.2326 0.00000
297 5.3299 0.00000
298 5.3833 0.00000
299 5.5102 0.00000
300 5.6187 0.00000
301 5.6484 0.00000
302 5.6564 0.00000
303 5.7207 0.00000
304 5.8414 0.00000
305 5.9529 0.00000
306 5.9979 0.00000
307 6.0561 0.00000
308 6.1031 0.00000
309 6.1418 0.00000
310 6.2161 0.00000
311 6.2826 0.00000
312 6.2930 0.00000
313 6.3557 0.00000
314 6.3867 0.00000
315 6.4120 0.00000
316 6.4494 0.00000
317 6.4737 0.00000
318 6.5041 0.00000
319 6.5411 0.00000
320 6.5633 0.00000
321 6.5815 0.00000
322 6.6381 0.00000
323 6.6529 0.00000
324 6.6983 0.00000
325 6.7208 0.00000
326 6.7438 0.00000
327 6.7641 0.00000
328 6.7767 0.00000
329 6.8157 0.00000
330 6.8458 0.00000
331 6.8743 0.00000
332 6.8802 0.00000
333 6.9072 0.00000
334 6.9109 0.00000
335 6.9414 0.00000
336 6.9572 0.00000
337 6.9899 0.00000
338 7.0140 0.00000
339 7.0399 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -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 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.116 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57727.83599 57575.73308-69181.57244 -33.53259 399.45464 -178.59945
Hartree 67649.15020 67279.20650-56886.99920 14.57487 444.91828 -115.40004
E(xc) -2611.13864 -2609.88011 -2611.25328 0.73318 -0.17216 -0.50654
Local ************************118162.91738 36.61159 -866.96797 258.96560
n-local -800.59813 -794.45916 -781.94668 -10.28262 -4.87105 1.28805
augment 335.09982 332.22581 329.99112 0.08024 1.96330 2.03453
Kinetic 10528.16265 10481.51601 10445.29578 0.04207 29.66507 28.97510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6306775 -22.8545746 -39.9701150 8.2267352 3.9901155 -3.2427481
in kB -11.9781063 -16.4608162 -28.7881410 5.9252373 2.8738473 -2.3355622
external PRESSURE = -19.0756879 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
-----------------------------------------------------------------------------------------------
0.481E+01 0.112E+02 0.735E+02 -.432E+01 -.104E+02 -.734E+02 -.467E+00 -.761E+00 -.148E-01 -.566E-04 -.106E-03 -.202E-03
0.238E+01 0.783E+01 0.231E+03 -.254E+01 -.762E+01 -.231E+03 0.815E-01 -.260E+00 -.304E+00 0.116E-04 -.437E-04 0.204E-03
0.469E+02 0.572E+02 -.455E+03 -.465E+02 -.583E+02 0.455E+03 -.470E+00 0.112E+01 -.217E+00 0.437E-04 -.182E-03 0.411E-03
0.239E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 -.407E-05 -.300E-04 0.166E-03
0.177E+02 -.110E+01 -.766E+02 -.149E+02 0.234E+01 0.773E+02 -.294E+01 -.737E+00 -.125E+01 -.102E-03 -.341E-04 -.329E-03
0.818E+01 0.280E+00 0.375E+03 -.800E+01 -.979E-01 -.376E+03 -.195E+00 -.162E+00 0.295E+00 -.273E-04 -.613E-04 0.456E-03
-.537E+01 0.517E+01 -.212E+03 -.961E+00 -.249E+01 0.213E+03 0.626E+01 -.270E+01 -.103E+01 -.109E-04 -.249E-04 -.931E-04
-.356E+00 -.183E-01 0.743E+02 0.238E+00 -.136E+00 -.741E+02 0.136E-01 -.347E-01 0.159E-01 -.250E-04 0.853E-04 -.153E-03
-.248E+00 0.559E+01 0.228E+03 0.122E+00 -.524E+01 -.227E+03 0.989E-01 -.351E+00 -.260E+00 0.820E-05 0.205E-04 0.238E-03
0.277E+02 -.671E+02 -.455E+03 -.299E+02 0.659E+02 0.454E+03 0.225E+01 0.124E+01 0.168E+01 -.196E-04 0.248E-03 0.663E-03
0.317E+01 -.145E+02 0.509E+03 -.340E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.290E-04 0.218E-03 0.490E-04
0.941E+01 0.942E+00 -.105E+03 -.893E+01 -.168E+01 0.104E+03 0.316E-02 0.435E+00 0.112E+01 -.122E-03 0.512E-04 -.280E-03
0.665E+01 -.218E+01 0.374E+03 -.659E+01 0.217E+01 -.374E+03 -.734E-01 -.209E-01 0.376E+00 -.445E-04 0.910E-04 0.434E-03
0.718E+01 0.242E+02 -.270E+03 -.626E+01 -.226E+02 0.272E+03 -.961E+00 -.164E+01 -.145E+01 0.482E-04 0.217E-04 -.248E-04
-.399E+01 -.158E+01 0.818E+02 0.405E+01 0.112E+01 -.822E+02 -.410E-01 0.418E+00 0.257E+00 0.676E-04 -.102E-03 -.192E-03
-.657E+01 0.637E+01 0.227E+03 0.656E+01 -.609E+01 -.228E+03 0.831E-01 -.311E+00 0.252E+00 -.306E-05 -.249E-04 0.228E-03
-.471E+02 0.872E+02 -.494E+03 0.441E+02 -.835E+02 0.492E+03 0.304E+01 -.377E+01 0.244E+01 -.169E-05 -.100E-03 0.250E-03
-.592E+01 -.431E+01 0.511E+03 0.553E+01 0.711E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 -.504E-05 -.788E-04 0.246E-03
0.157E+01 -.165E+02 -.637E+02 -.216E+01 0.177E+02 0.633E+02 0.335E+00 -.389E+00 0.220E+00 0.105E-03 -.145E-04 -.384E-03
-.129E+01 0.717E+00 0.381E+03 0.133E+01 -.684E+00 -.381E+03 -.179E-01 0.282E-01 -.331E+00 0.360E-04 -.855E-04 0.459E-03
-.120E+02 -.238E+02 -.228E+03 0.147E+02 0.234E+02 0.226E+03 -.269E+01 0.424E+00 0.166E+01 0.540E-04 0.342E-05 -.100E-03
-.270E+01 -.860E+01 0.750E+02 0.252E+01 0.761E+01 -.747E+02 0.121E+00 0.911E+00 -.199E+00 0.434E-04 0.769E-04 -.139E-03
-.783E-01 0.448E+01 0.232E+03 0.455E+00 -.426E+01 -.233E+03 -.317E+00 -.195E+00 0.249E+00 -.897E-05 0.303E-04 0.250E-03
-.409E+02 -.772E+02 -.477E+03 0.364E+02 0.784E+02 0.480E+03 0.459E+01 -.118E+01 -.339E+01 -.308E-04 0.135E-03 0.601E-03
-.666E+01 -.680E+01 0.512E+03 0.613E+01 0.959E+01 -.514E+03 0.567E+00 -.279E+01 0.160E+01 -.134E-04 0.203E-03 0.158E-03
-.369E+01 0.416E+01 -.103E+03 0.259E+01 -.567E+01 0.101E+03 0.145E+01 0.852E+00 0.241E+01 0.904E-04 -.418E-07 -.292E-03
-.268E+01 -.643E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.216E+00 0.366E+00 -.673E-01 0.379E-04 0.110E-03 0.442E-03
-.243E+02 0.130E+02 -.280E+03 0.219E+02 -.140E+02 0.279E+03 0.249E+01 0.104E+01 0.772E+00 -.293E-04 -.176E-05 -.646E-04
-.266E+02 0.217E+02 -.554E+03 0.303E+02 -.214E+02 0.552E+03 -.370E+01 -.391E+00 0.240E+01 0.361E-04 0.129E-03 0.678E-03
-.371E+01 0.721E+02 -.570E+03 0.148E+01 -.706E+02 0.567E+03 0.224E+01 -.162E+01 0.258E+01 -.362E-04 -.849E-04 0.681E-03
0.223E+02 -.216E+02 -.565E+03 -.182E+02 0.213E+02 0.562E+03 -.405E+01 0.345E+00 0.237E+01 -.199E-04 0.175E-03 0.987E-03
0.766E+02 -.483E+02 0.903E+03 -.964E+02 0.414E+02 -.928E+03 0.198E+02 0.690E+01 0.256E+02 0.192E-04 -.282E-03 -.218E-03
0.513E+02 -.241E+02 -.117E+03 -.617E+02 0.363E+02 0.129E+03 0.103E+02 -.122E+02 -.126E+02 -.279E-03 -.200E-03 -.366E-03
0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.710E+01 -.458E+03 0.240E+02 0.172E+01 -.243E+00 0.563E-05 -.110E-03 0.546E-03
0.879E+02 0.991E+02 -.341E+03 -.965E+02 -.109E+03 0.322E+03 0.857E+01 0.103E+02 0.187E+02 -.113E-03 -.441E-03 0.249E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.820E-04 -.125E-03 -.400E-03
-.617E+02 -.289E+02 0.702E+02 0.801E+02 0.385E+02 -.792E+02 -.184E+02 -.978E+01 0.892E+01 -.205E-03 -.201E-03 -.461E-03
-.857E+02 0.648E+01 0.448E+03 0.107E+03 -.905E+01 -.448E+03 -.211E+02 0.250E+01 -.639E-01 0.930E-05 -.117E-03 0.591E-03
0.371E+02 -.279E+02 -.616E+03 -.305E+02 0.146E+02 0.631E+03 -.663E+01 0.133E+02 -.154E+02 -.383E-04 0.215E-03 0.627E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.696E-04 -.279E-04 0.586E-03
0.638E+02 -.100E+02 -.904E+02 -.775E+02 0.737E+01 0.748E+02 0.133E+02 0.199E+01 0.168E+02 0.240E-03 -.486E-04 -.709E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.442E+01 -.823E-04 -.129E-03 0.517E-03
0.482E+02 -.911E+02 -.327E+03 -.532E+02 0.109E+03 0.343E+03 0.500E+01 -.175E+02 -.164E+02 -.266E-03 -.944E-04 -.386E-03
-.212E+02 0.978E+02 0.159E+03 0.280E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.898E+01 0.310E-05 -.908E-04 -.100E-03
0.784E+02 0.884E+02 -.860E+03 -.817E+02 -.717E+02 0.890E+03 0.326E+01 -.168E+02 -.305E+02 0.139E-03 -.334E-03 0.613E-03
-.256E+02 -.453E+02 0.303E+03 0.321E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.762E-04 -.206E-03 0.132E-03
-.574E+02 0.110E+03 -.951E+03 0.611E+02 -.117E+03 0.974E+03 -.372E+01 0.711E+01 -.226E+02 0.107E-04 0.194E-03 0.701E-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 0.202E-03 -.333E-03 0.101E-03
0.722E+02 -.458E+02 -.697E+02 -.876E+02 0.550E+02 0.790E+02 0.151E+02 -.901E+01 -.975E+01 -.153E-03 0.188E-03 -.422E-03
0.103E+03 -.275E+00 0.455E+03 -.127E+03 -.119E+01 -.455E+03 0.241E+02 0.151E+01 -.439E+00 0.231E-04 0.135E-03 0.583E-03
-.664E+02 -.144E+02 -.445E+03 0.843E+02 0.291E+01 0.434E+03 -.180E+02 0.114E+02 0.114E+02 0.496E-04 0.501E-03 0.281E-03
-.458E+02 0.852E+02 0.860E+03 0.400E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 0.133E-03 0.354E-03 -.509E-03
-.516E+02 -.410E+02 0.587E+02 0.661E+02 0.515E+02 -.695E+02 -.146E+02 -.104E+02 0.108E+02 -.196E-03 0.215E-03 -.206E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.170E+01 -.189E+00 0.819E-06 0.556E-04 0.636E-03
-.636E+02 0.767E+02 -.699E+03 0.841E+02 -.844E+02 0.716E+03 -.206E+02 0.771E+01 -.169E+02 -.341E-04 -.902E-04 0.499E-03
0.995E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.248E+01 -.766E-04 0.275E-03 0.544E-03
0.488E+02 0.301E+02 -.143E+03 -.608E+02 -.334E+02 0.126E+03 0.122E+02 0.334E+01 0.172E+02 0.154E-03 0.101E-03 -.294E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.376E+01 -.142E-03 0.124E-03 0.441E-03
0.581E+02 0.176E+02 -.404E+03 -.697E+02 -.168E+02 0.420E+03 0.116E+02 -.857E+00 -.163E+02 -.158E-03 0.126E-03 -.212E-03
-.354E+02 0.764E+02 0.131E+03 0.448E+02 -.955E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.270E-04 0.111E-03 -.116E-03
-.413E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.345E-04 0.729E-04 0.262E-03
-.107E+03 -.612E+02 -.947E+03 0.117E+03 0.683E+02 0.971E+03 -.102E+02 -.710E+01 -.243E+02 0.695E-04 0.146E-03 0.137E-02
0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.188E-04 -.228E-03 -.935E-04
0.531E+02 -.170E+02 -.116E+03 -.662E+02 0.307E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.298E-03 -.236E-03 -.503E-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 0.824E-04 -.104E-03 0.686E-03
-.222E+02 0.111E+03 -.349E+03 0.123E+02 -.126E+03 0.330E+03 0.990E+01 0.146E+02 0.188E+02 0.291E-03 -.308E-03 -.144E-05
-.578E+02 0.823E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.259E-03 -.166E-03 -.255E-03
-.787E+02 -.454E+02 0.118E+03 0.968E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.828E-04 -.176E-03 -.432E-03
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 -.878E-07 -.129E-03 0.442E-03
-.809E+02 -.106E+03 -.495E+03 0.907E+02 0.129E+03 0.489E+03 -.976E+01 -.235E+02 0.609E+01 -.161E-03 -.110E-03 0.469E-03
0.549E-01 0.701E+02 0.696E+03 0.371E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.686E-04 -.124E-03 0.535E-03
0.651E+01 0.627E+02 -.127E+03 -.108E+02 -.789E+02 0.113E+03 0.536E+01 0.159E+02 0.123E+02 -.279E-03 -.222E-03 -.132E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.488E+01 0.473E-04 -.185E-03 0.650E-03
-.986E+01 -.145E+03 -.317E+03 0.251E+01 0.166E+03 0.330E+03 0.736E+01 -.211E+02 -.137E+02 0.340E-03 -.601E-05 -.342E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.193E-04 -.590E-04 0.637E-04
0.103E+02 0.212E+03 -.910E+03 -.158E+02 -.235E+03 0.926E+03 0.558E+01 0.235E+02 -.161E+02 -.614E-04 -.328E-03 0.754E-03
-.145E+02 -.615E+02 0.291E+03 0.179E+02 0.778E+02 -.300E+03 -.333E+01 -.163E+02 0.906E+01 0.868E-04 -.153E-03 0.127E-03
0.763E+02 0.120E+03 -.100E+04 -.892E+02 -.123E+03 0.103E+04 0.129E+02 0.270E+01 -.301E+02 0.118E-03 -.417E-03 0.121E-02
0.704E+02 -.468E+02 0.905E+03 -.926E+02 0.409E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.669E-04 -.366E-03 0.157E-03
0.467E+02 -.594E+02 -.110E+03 -.578E+02 0.716E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.274E-03 0.226E-03 -.560E-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 0.662E-04 0.997E-04 0.750E-03
-.319E+02 0.345E+01 -.493E+03 0.354E+02 -.187E+02 0.482E+03 -.342E+01 0.153E+02 0.107E+02 -.117E-03 0.340E-03 0.553E-03
-.554E+02 0.821E+02 0.856E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.169E-03 0.360E-03 -.267E-03
-.603E+02 -.362E+02 0.812E+02 0.754E+02 0.482E+02 -.943E+02 -.151E+02 -.119E+02 0.130E+02 0.324E-04 0.172E-03 -.113E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.296E-04 0.125E-03 0.500E-03
-.106E+03 0.587E+02 -.651E+03 0.124E+03 -.668E+02 0.659E+03 -.180E+02 0.811E+01 -.799E+01 -.127E-03 -.213E-03 0.200E-03
0.455E+01 0.491E+02 0.702E+03 -.461E+01 -.641E+02 -.706E+03 0.118E+00 0.150E+02 0.389E+01 0.883E-04 0.333E-03 0.419E-03
0.429E+02 0.625E+02 -.179E+03 -.566E+02 -.769E+02 0.164E+03 0.130E+02 0.149E+02 0.172E+02 -.360E-04 0.253E-03 -.392E-03
0.111E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.389E+01 0.764E-04 0.149E-03 0.518E-03
0.246E+02 0.174E+02 -.389E+03 -.350E+02 -.110E+02 0.401E+03 0.104E+02 -.636E+01 -.123E+02 0.174E-03 0.778E-05 -.163E-03
-.363E+02 0.226E+02 0.128E+03 0.461E+02 -.300E+02 -.113E+03 -.977E+01 0.742E+01 -.144E+02 -.619E-04 0.124E-03 0.503E-04
0.345E+02 -.888E+02 -.619E+03 -.448E+02 0.868E+02 0.596E+03 0.103E+02 0.182E+01 0.231E+02 0.229E-03 0.513E-03 0.118E-02
-.230E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.675E-04 0.115E-03 0.269E-03
0.924E+02 -.148E+03 -.841E+03 -.102E+03 0.161E+03 0.856E+03 0.991E+01 -.125E+02 -.145E+02 -.161E-03 0.555E-03 0.148E-02
0.101E+02 0.103E+03 -.956E+03 -.904E+01 -.109E+03 0.977E+03 -.878E+00 0.592E+01 -.205E+02 0.195E-04 -.143E-04 0.142E-02
0.398E+01 0.677E+01 -.483E+03 -.253E+02 0.163E+02 0.475E+03 0.212E+02 -.231E+02 0.769E+01 0.273E-03 -.318E-03 0.484E-03
-.796E+02 -.163E+03 -.949E+03 0.106E+03 0.156E+03 0.976E+03 -.265E+02 0.724E+01 -.276E+02 -.352E-03 -.314E-03 0.561E-03
-.916E+02 0.824E+01 -.923E+03 0.114E+03 0.226E+02 0.933E+03 -.221E+02 -.309E+02 -.102E+02 -.248E-03 0.126E-03 0.171E-02
0.949E+02 -.158E+03 -.730E+03 -.104E+03 0.185E+03 0.708E+03 0.927E+01 -.271E+02 0.222E+02 -.951E-05 0.279E-03 0.129E-02
-.604E+02 0.300E+01 -.929E+03 0.369E+02 -.664E+01 0.958E+03 0.233E+02 0.395E+01 -.293E+02 -.590E-04 0.107E-03 0.124E-02
0.148E+03 -.895E+02 -.765E+03 -.186E+03 0.879E+02 0.792E+03 0.367E+02 0.187E+01 -.266E+02 -.683E-03 0.132E-03 0.108E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.214E-04 -.882E-04 -.421E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.376E-05 -.258E-04 -.125E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.120E-05 -.306E-04 -.144E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.118E-04 0.603E-04 -.175E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.363E-05 -.607E-04 -.220E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.148E-04 -.459E-04 -.648E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.206E-04 -.204E-04 0.640E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.151E-04 0.670E-04 -.109E-03
-.327E+02 0.395E+02 -.271E+02 0.384E+02 -.426E+02 0.227E+02 -.568E+01 0.306E+01 0.442E+01 0.339E-04 -.553E-04 0.773E-06
0.448E+02 0.552E+02 -.963E+02 -.506E+02 -.599E+02 0.930E+02 0.578E+01 0.470E+01 0.329E+01 -.222E-04 -.766E-04 0.423E-04
0.469E+02 -.766E+02 -.146E+03 -.518E+02 0.833E+02 0.146E+03 0.494E+01 -.666E+01 0.455E+00 -.722E-04 -.550E-04 0.108E-03
-.240E+02 0.750E+02 -.163E+03 0.264E+02 -.828E+02 0.163E+03 -.237E+01 0.777E+01 -.493E+00 0.143E-04 0.215E-04 0.255E-03
0.360E+02 0.721E+00 -.194E+03 -.406E+02 -.368E+01 0.201E+03 0.477E+01 0.297E+01 -.601E+01 -.106E-04 0.172E-04 0.298E-03
-.917E+02 -.849E+01 -.153E+03 0.996E+02 0.948E+01 0.154E+03 -.807E+01 -.903E+00 -.351E+00 -.360E-04 0.171E-04 0.156E-03
-.604E+02 -.852E+01 -.148E+03 0.686E+02 0.732E+01 0.151E+03 -.798E+01 0.122E+01 -.247E+01 -.146E-03 0.210E-04 0.111E-03
0.244E+02 -.445E+02 -.751E+02 -.250E+02 0.461E+02 0.675E+02 0.434E+00 -.143E+01 0.793E+01 -.867E-04 0.515E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.504E+02 0.994E+02 0.270E-12 0.284E-13 -.149E-11 0.135E+03 0.505E+02 -.994E+02 -.342E-03 0.249E-03 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.023008 0.097311 0.050280
3.62532 1.19678 7.19420 -0.073998 -0.052825 -0.085776
2.93082 0.84810 14.25126 -0.031459 -0.015100 -0.078159
0.96230 3.86229 3.50492 -0.005569 -0.034691 -0.031928
0.89405 3.71081 10.83523 -0.111304 0.503548 -0.617215
3.40850 3.60253 5.35461 -0.014986 0.019862 -0.090231
3.34969 3.36790 12.55847 -0.072813 -0.011597 0.064403
1.23929 6.13935 8.94711 -0.104616 -0.189421 0.217879
3.68274 6.07182 7.18273 -0.027396 -0.000581 0.030097
3.27046 5.74440 14.49621 0.054351 0.056560 0.039911
1.08982 8.71998 3.43246 -0.000848 -0.011412 -0.047810
0.84398 8.52481 10.85858 0.479605 -0.305736 0.024595
3.48793 8.48349 5.35145 -0.014493 -0.033118 -0.095651
3.37005 8.15791 12.63707 -0.043771 -0.021610 0.017860
6.07189 1.67656 9.05853 0.021679 -0.049036 -0.219973
8.45604 0.95268 7.21879 0.069693 -0.032775 -0.118785
7.91790 1.20240 14.45903 0.091082 -0.001768 -0.001519
5.79779 3.58460 3.47826 0.035868 -0.018342 -0.024370
5.83046 4.12716 10.79817 -0.257356 0.864107 -0.243492
8.23616 3.37556 5.37470 0.018324 0.060695 -0.094582
8.15665 3.44825 12.55567 0.014256 0.013395 -0.000345
6.14379 6.60354 9.02142 -0.059960 -0.079323 0.102056
8.51838 5.88055 7.14556 0.060027 0.022250 0.018349
7.99408 6.40376 15.23962 0.132910 -0.021521 -0.067055
5.86898 8.46188 3.45629 0.038162 -0.001322 -0.006085
5.73321 9.00119 10.85066 0.349156 -0.657938 0.561509
8.33456 8.27454 5.30321 0.004660 0.003633 -0.118971
8.18792 8.35296 12.76180 0.060769 0.023471 -0.034863
9.41149 3.77850 15.24616 0.007838 -0.073571 0.045402
5.26301 2.09604 15.19985 0.011029 -0.097923 -0.062680
5.59517 4.95256 16.31297 0.046587 0.044003 -0.190068
0.68013 0.15666 2.41968 -0.010020 -0.017680 0.021500
0.77674 0.28839 10.27115 -0.092258 -0.032783 0.024353
2.92021 2.35439 6.28671 0.005330 0.003819 0.041301
2.93105 1.81122 12.92433 -0.044098 -0.049495 -0.014252
1.48725 2.62644 2.51923 0.005710 0.039798 0.013781
1.50449 2.70336 9.72062 -0.025958 -0.170624 -0.077646
4.05737 4.77897 6.27447 0.024286 -0.071581 -0.004682
3.48413 4.24331 13.93108 0.002785 0.100520 0.095578
4.51547 3.01862 4.31122 0.028589 -0.022310 0.015621
4.35234 3.66185 11.25916 -0.428198 -0.666612 1.120433
2.15280 4.25210 4.55288 -0.036334 0.019750 0.023516
1.91849 3.96588 12.03045 0.023484 -0.008946 -0.008766
2.58763 0.69299 8.34567 0.018435 -0.004394 -0.007888
1.45031 0.69814 14.91687 0.032051 -0.031112 -0.058142
0.11914 1.41836 7.87318 -0.028397 0.023215 -0.011206
8.72707 2.26008 15.43484 -0.032133 0.052350 -0.024779
0.47749 5.07869 2.56876 -0.005197 -0.016264 0.027619
0.67346 5.14452 10.10211 -0.274114 0.153096 -0.451460
2.98699 7.24018 6.28258 -0.013273 0.047292 -0.004374
3.76474 6.71285 13.26084 -0.050569 -0.095074 0.049074
1.59822 7.43957 2.49717 0.003093 0.001524 0.023154
1.38621 7.59228 9.65365 -0.054163 0.121688 -0.021694
4.09230 9.67716 6.28416 0.020331 -0.023064 0.028657
3.65624 9.20016 13.84859 -0.057406 0.038255 0.020834
4.62673 7.89546 4.34654 0.011346 0.003684 0.034554
4.26854 8.48829 11.32903 0.240982 -0.026754 -0.138357
2.25809 9.11915 4.50065 -0.015540 0.026143 0.035210
1.81723 8.37596 12.16807 0.000122 -0.023057 -0.003765
2.68258 5.63446 8.39551 0.063232 0.018136 -0.065264
0.26254 6.26723 7.65904 -0.013179 0.058770 -0.078001
9.01213 5.24967 15.92192 0.072929 -0.064561 -0.010849
5.41966 9.63397 2.44706 0.011465 -0.016078 0.014819
5.59094 0.79048 10.34187 0.074138 -0.051745 0.249155
7.94797 1.90773 6.00750 -0.025319 0.020886 0.046336
7.64421 1.96451 13.03022 0.001871 -0.005938 0.039263
6.32127 2.31611 2.53522 -0.017103 0.023759 0.012012
6.40232 3.17232 9.60885 0.077650 -0.054520 0.199866
8.54868 4.34355 6.64167 -0.013147 -0.088012 -0.029876
8.98668 4.18133 13.72368 0.042119 0.044011 0.028041
9.48451 3.21744 4.35364 0.048921 -0.033931 0.005440
9.20524 3.18990 11.41077 1.107385 -0.324029 -1.762697
6.96219 3.95791 4.55639 -0.039122 0.012343 0.019118
6.86548 4.25264 12.04996 0.015224 0.002771 0.017698
7.37668 0.95853 8.42851 -0.091088 0.027232 0.086848
6.49627 0.98158 15.25823 0.078512 -0.168720 -0.037230
4.93530 1.82047 7.91530 0.076578 0.016877 0.093039
3.81782 1.43505 15.50235 -0.059857 0.043215 -0.012957
5.38295 4.77343 2.47535 -0.005054 -0.004072 -0.003237
5.71103 5.65066 10.26152 -0.206025 0.056955 -0.335211
8.03299 6.78748 5.88898 -0.032707 0.038587 0.006741
8.19650 7.01415 13.71475 0.064009 -0.002787 -0.047258
6.36138 7.17899 2.51733 0.011479 0.020194 0.015769
6.30128 8.10329 9.62575 -0.004477 0.124719 -0.044302
8.65088 9.21306 6.59520 0.011241 -0.020965 0.025913
8.62271 9.54442 13.91849 0.003390 0.058701 -0.005180
9.58184 8.14126 4.28272 0.058718 -0.026851 0.020557
9.10970 8.08260 11.38462 -0.713934 0.489567 1.681283
7.06457 8.87128 4.48811 -0.053476 0.041180 0.002915
6.74119 8.83864 12.16387 0.021782 -0.017896 0.020854
7.54638 6.06967 8.42733 -0.027177 -0.007662 0.001659
6.57827 5.61463 15.19003 0.018748 -0.156919 -0.284602
5.05150 6.64868 7.82851 0.010375 0.022054 -0.039815
4.18339 5.71982 15.88804 0.154874 -0.072956 0.052238
5.45541 3.33475 16.20341 0.182837 0.031296 -0.043151
5.27023 2.59772 13.62962 -0.084028 -0.050848 -0.129431
8.08884 7.58604 16.36869 -0.064379 -0.060227 -0.005584
1.19016 3.56378 15.75813 0.034255 0.005567 -0.020421
1.78154 6.32472 14.82826 0.089160 -0.061590 0.047748
6.29906 5.11548 17.80709 -0.116700 0.314090 -0.219334
3.98541 6.18824 18.46654 -0.749718 0.266950 0.584222
0.98784 1.10046 2.51593 0.003544 -0.014783 -0.014288
1.92887 2.91052 1.70251 0.007674 -0.015163 -0.006938
0.91756 5.97300 2.56970 0.010250 0.009361 -0.012149
2.02938 7.68826 1.66312 0.000574 -0.016486 0.003708
5.75480 0.82636 2.53414 0.003893 -0.013212 -0.028803
6.69750 2.58163 1.68004 0.000281 -0.011136 0.000517
5.75744 5.69562 2.54052 0.013470 0.016274 -0.012124
6.75099 7.43171 1.66419 0.004686 -0.020322 0.003667
5.99519 2.20086 13.09718 0.000388 -0.018160 -0.035975
0.77066 0.13409 14.49888 -0.042172 -0.009612 0.008764
7.50039 8.35469 16.28516 0.014034 0.002677 -0.005161
1.45360 2.62107 15.80302 0.001225 0.018810 0.002192
1.23454 5.95342 15.54513 0.187915 0.003945 0.088409
7.27049 5.22502 17.81266 -0.198824 0.086393 -0.065477
4.91114 6.05738 18.72079 0.182915 0.021779 -0.022616
3.98017 6.35509 17.50292 -0.153575 0.141471 0.308180
-----------------------------------------------------------------------------------
total drift: 0.029589 0.075804 0.023484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5600372189 eV
energy without entropy= -846.5716331021 energy(sigma->0) = -846.56390251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.477 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.960 0.486 2.066
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 0.983 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.472 2.041
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.957 0.474 2.055
30 0.630 0.988 0.505 2.123
31 0.619 0.953 0.477 2.049
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 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.004 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
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 2.948 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.212
95 1.234 3.001 0.005 4.240
96 1.245 2.985 0.010 4.241
97 1.244 2.955 0.011 4.209
98 1.245 2.958 0.011 4.215
99 1.241 2.963 0.010 4.214
100 1.242 2.954 0.010 4.207
101 1.247 2.951 0.015 4.213
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.156 0.006 0.000 0.163
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.36 16.12 363.61
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1063.116
User time (sec): 879.864
System time (sec): 183.252
Elapsed time (sec): 1063.591
Maximum memory used (kb): 943316.
Average memory used (kb): N/A
Minor page faults: 305513
Major page faults: 0
Voluntary context switches: 22058