./iterations/neb0_image07_iter50_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 12:52:31
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.64 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.595 0.614- 39 1.61 94 1.63 99 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 47 1.65 66 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.658 0.654- 92 1.63 97 1.64 82 1.68 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.67 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.594 0.505 0.719- 95 1.65 92 1.66 100 1.68 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.108 0.653- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.67 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.907 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.609 0.673- 117 0.97 10 1.63
95 0.548 0.351 0.697- 30 1.61 31 1.65
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.97 10 1.63
100 0.719 0.465 0.766- 115 0.97 31 1.68
101 0.488 0.586 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.612 0.229 0.562- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.796 0.528 0.767- 100 0.97
116 0.525 0.585 0.804- 101 0.98
117 0.374 0.655 0.708- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303327980 0.089667380 0.609342800
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342261200 0.349188370 0.536758670
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317948130 0.595391230 0.614398940
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341646080 0.841555750 0.538841940
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810901930 0.123871060 0.617505870
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833761500 0.353708210 0.536049910
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811532080 0.658254450 0.653799080
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835912040 0.856162960 0.545297480
0.963162160 0.387711610 0.650732370
0.539408520 0.225985330 0.652353920
0.593659820 0.504785210 0.719116350
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303410730 0.188979850 0.552941450
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.354312400 0.440840720 0.594822320
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193846630 0.407019290 0.514019520
0.262802610 0.072679470 0.356440280
0.150644240 0.073116760 0.637458490
0.009476160 0.147120430 0.336272340
0.896549310 0.231184130 0.658413040
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374809560 0.689117720 0.561618970
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374156040 0.945208630 0.591504020
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182194200 0.865811630 0.519830660
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921381650 0.539059760 0.678957110
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781596800 0.201056860 0.556207390
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918219760 0.429226380 0.585912630
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701760710 0.437116080 0.514525110
0.754273190 0.099930330 0.359976310
0.665879210 0.108331780 0.653246910
0.503729170 0.188385610 0.338070050
0.392662770 0.150238490 0.663254330
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825454420 0.717936900 0.586897070
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.881280980 0.978367770 0.594621580
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688431160 0.907426910 0.519279090
0.771688900 0.624455430 0.359925960
0.662909860 0.586601590 0.663934950
0.515654500 0.683876040 0.334365410
0.405167430 0.609494500 0.673247430
0.547808890 0.350814300 0.697227350
0.541373900 0.276442420 0.584740520
0.833469800 0.783648140 0.699908590
0.119918490 0.367445350 0.672721930
0.161430930 0.648977880 0.625236000
0.718633210 0.465227960 0.765566690
0.488253640 0.586322880 0.764915340
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612283070 0.229105920 0.562108550
0.081490970 0.015923330 0.618813620
0.769360610 0.859436620 0.695727980
0.147248650 0.270730580 0.673913570
0.111600650 0.615679860 0.658496230
0.796222370 0.527585590 0.767154000
0.525348500 0.585183510 0.803687560
0.373854000 0.654660850 0.707722300
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30332798 0.08966738 0.60934280
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34226120 0.34918837 0.53675867
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31794813 0.59539123 0.61439894
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34164608 0.84155575 0.53884194
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81090193 0.12387106 0.61750587
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83376150 0.35370821 0.53604991
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81153208 0.65825445 0.65379908
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83591204 0.85616296 0.54529748
0.96316216 0.38771161 0.65073237
0.53940852 0.22598533 0.65235392
0.59365982 0.50478521 0.71911635
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30341073 0.18897985 0.55294145
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35431240 0.44084072 0.59482232
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19384663 0.40701929 0.51401952
0.26280261 0.07267947 0.35644028
0.15064424 0.07311676 0.63745849
0.00947616 0.14712043 0.33627234
0.89654931 0.23118413 0.65841304
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37480956 0.68911772 0.56161897
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37415604 0.94520863 0.59150402
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18219420 0.86581163 0.51983066
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92138165 0.53905976 0.67895711
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78159680 0.20105686 0.55620739
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91821976 0.42922638 0.58591263
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70176071 0.43711608 0.51452511
0.75427319 0.09993033 0.35997631
0.66587921 0.10833178 0.65324691
0.50372917 0.18838561 0.33807005
0.39266277 0.15023849 0.66325433
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82545442 0.71793690 0.58689707
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88128098 0.97836777 0.59462158
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68843116 0.90742691 0.51927909
0.77168890 0.62445543 0.35992596
0.66290986 0.58660159 0.66393495
0.51565450 0.68387604 0.33436541
0.40516743 0.60949450 0.67324743
0.54780889 0.35081430 0.69722735
0.54137390 0.27644242 0.58474052
0.83346980 0.78364814 0.69990859
0.11991849 0.36744535 0.67272193
0.16143093 0.64897788 0.62523600
0.71863321 0.46522796 0.76556669
0.48825364 0.58632288 0.76491534
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61228307 0.22910592 0.56210855
0.08149097 0.01592333 0.61881362
0.76936061 0.85943662 0.69572798
0.14724865 0.27073058 0.67391357
0.11160065 0.61567986 0.65849623
0.79622237 0.52758559 0.76715400
0.52534850 0.58518351 0.80368756
0.37385400 0.65466085 0.70772230
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95572490 0.87374764 14.27548813
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33510266 3.40260322 12.57501036
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09818832 5.80168267 14.39394176
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32910873 8.20038853 12.62381654
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90168789 1.20703925 14.46672992
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12443886 3.44664598 12.55840576
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90782828 6.41424200 15.31699563
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14539441 8.34272585 12.77505487
9.38536030 3.77798600 15.24514973
5.25616923 2.20207337 15.28313888
5.78481126 4.91878862 16.84722773
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95653124 1.84148013 12.95413535
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45253341 4.29569304 13.93530697
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88890359 3.96612621 12.04228483
2.56083273 0.70821201 8.35056882
1.46792568 0.71247311 14.93417352
0.09233874 1.43358855 7.87808077
8.73626337 2.25273214 15.42509001
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65226429 6.71498358 13.15742951
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64589618 9.21041536 13.85756690
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77535859 8.43674558 12.17842636
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97823764 5.25277080 15.90638991
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61612933 1.95916238 13.03064875
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94742717 4.18251920 13.72657360
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83818092 4.25939896 12.05412963
7.34987933 0.97375311 8.43340980
6.48854010 1.05561953 15.30405957
4.90849823 1.83568967 7.92019695
3.82623168 1.46397192 15.53851020
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04349201 6.99580689 13.74963675
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58748388 9.53352863 13.93060410
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70829352 8.84225819 12.16550435
7.51958358 6.08489354 8.43223021
6.45960581 5.71603361 15.55445555
5.02470246 6.66390697 7.83340583
3.94808109 5.93910945 15.77262535
5.33802512 3.41844680 16.33441924
5.27532052 2.69374340 13.69911379
8.12159644 7.63611824 16.39723448
1.16852414 3.58050507 15.76031411
1.57303464 6.32384814 14.64782893
7.00259196 4.53333012 17.93545143
4.75769971 5.71331777 17.92019181
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.96628216 2.23248140 13.16889923
0.79407409 0.15516202 14.49736747
7.49689598 8.37462544 16.29929248
1.43483797 2.63808541 15.78823147
1.08747245 5.99938157 15.42703896
7.75864556 5.14096282 17.97263842
5.11916390 5.70221538 18.82853498
3.64295301 6.37922481 16.58029157
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1345
Maximum index for augmentation-charges 1361 (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) : 0.4237607E+04 (-0.2386305E+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 = 46034.52099615
-Hartree energ DENC = -76141.19926863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.06399117
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02293142
eigenvalues EBANDS = -1928.81603979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.60666388 eV
energy without entropy = 4237.62959531 energy(sigma->0) = 4237.61430769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664622E+04 (-0.4566934E+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 = 46034.52099615
-Hartree energ DENC = -76141.19926863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.06399117
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01441140
eigenvalues EBANDS = -6593.47532141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.01527491 eV
energy without entropy = -427.02968631 energy(sigma->0) = -427.02007871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156251E+03 (-0.5133719E+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 = 46034.52099615
-Hartree energ DENC = -76141.19926863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.06399117
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07063235
eigenvalues EBANDS = -7109.15665609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.64038865 eV
energy without entropy = -942.71102100 energy(sigma->0) = -942.66393277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234070E+02 (-0.1229374E+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 = 46034.52099615
-Hartree energ DENC = -76141.19926863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.06399117
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07685670
eigenvalues EBANDS = -7121.50357657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98108478 eV
energy without entropy = -955.05794148 energy(sigma->0) = -955.00670368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4052964E+00 (-0.4047403E+00)
number of electron 560.0000368 magnetization
augmentation part 51.8934737 magnetization
Broyden mixing:
rms(total) = 0.81198E+01 rms(broyden)= 0.81142E+01
rms(prec ) = 0.84319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -76141.19926863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.06399117
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07481808
eigenvalues EBANDS = -7121.90683438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.38638121 eV
energy without entropy = -955.46119928 energy(sigma->0) = -955.41132057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080660E+03 (-0.4706201E+02)
number of electron 560.0000319 magnetization
augmentation part 42.2560608 magnetization
Broyden mixing:
rms(total) = 0.37600E+01 rms(broyden)= 0.37577E+01
rms(prec ) = 0.37936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77462.90553683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89166880
PAW double counting = 45872.20270866 -45475.56807654
entropy T*S EENTRO = 0.11999008
eigenvalues EBANDS = -5752.29925974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32033843 eV
energy without entropy = -847.44032851 energy(sigma->0) = -847.36033513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4877414E+00 (-0.1488787E+01)
number of electron 560.0000316 magnetization
augmentation part 41.5700902 magnetization
Broyden mixing:
rms(total) = 0.14686E+01 rms(broyden)= 0.14684E+01
rms(prec ) = 0.14969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.2817 1.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77682.31258666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02743551
PAW double counting = 65455.51580620 -65058.57194889
entropy T*S EENTRO = 0.01392190
eigenvalues EBANDS = -5543.74339227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83259706 eV
energy without entropy = -846.84651896 energy(sigma->0) = -846.83723769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3501823E+00 (-0.1087041E+00)
number of electron 560.0000318 magnetization
augmentation part 41.7716678 magnetization
Broyden mixing:
rms(total) = 0.58989E+00 rms(broyden)= 0.58987E+00
rms(prec ) = 0.60801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0932 1.0932 2.4880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77787.51201689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08913449
PAW double counting = 75698.11062793 -75301.18693215
entropy T*S EENTRO = 0.01297576
eigenvalues EBANDS = -5442.23437104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48241476 eV
energy without entropy = -846.49539052 energy(sigma->0) = -846.48674001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7477873E-01 (-0.4931753E-01)
number of electron 560.0000318 magnetization
augmentation part 41.7114109 magnetization
Broyden mixing:
rms(total) = 0.96361E-01 rms(broyden)= 0.96269E-01
rms(prec ) = 0.11044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
2.5132 1.2661 0.9757 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77918.65689752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84112132
PAW double counting = 83321.20677372 -82924.83255799
entropy T*S EENTRO = 0.02994412
eigenvalues EBANDS = -5316.23418681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40763603 eV
energy without entropy = -846.43758015 energy(sigma->0) = -846.41761740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1907619E-01 (-0.6517503E-02)
number of electron 560.0000316 magnetization
augmentation part 41.6722702 magnetization
Broyden mixing:
rms(total) = 0.79403E-01 rms(broyden)= 0.79218E-01
rms(prec ) = 0.95667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.5302 1.4148 1.0020 1.0020 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77945.73088441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38114809
PAW double counting = 82953.59736019 -82557.21462401
entropy T*S EENTRO = 0.07070648
eigenvalues EBANDS = -5289.73043332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38855983 eV
energy without entropy = -846.45926632 energy(sigma->0) = -846.41212866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.2120663E-01 (-0.2161539E-02)
number of electron 560.0000316 magnetization
augmentation part 41.6752168 magnetization
Broyden mixing:
rms(total) = 0.85160E-01 rms(broyden)= 0.84930E-01
rms(prec ) = 0.10075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
2.5251 1.3955 1.0053 1.0053 0.4433 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77955.24677564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49180421
PAW double counting = 82813.51174504 -82417.08436112
entropy T*S EENTRO = 0.11042754
eigenvalues EBANDS = -5280.38836036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36735320 eV
energy without entropy = -846.47778074 energy(sigma->0) = -846.40416238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.2242681E-02 (-0.2030392E-02)
number of electron 560.0000317 magnetization
augmentation part 41.6768454 magnetization
Broyden mixing:
rms(total) = 0.98495E-01 rms(broyden)= 0.98006E-01
rms(prec ) = 0.12064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.5275 1.4391 1.0080 1.0080 0.7390 0.7390 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77955.30380664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49821112
PAW double counting = 82786.87129702 -82390.44049099
entropy T*S EENTRO = 0.10860926
eigenvalues EBANDS = -5280.33709743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36511052 eV
energy without entropy = -846.47371977 energy(sigma->0) = -846.40131360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.6030138E-02 (-0.2166895E-02)
number of electron 560.0000318 magnetization
augmentation part 41.6776888 magnetization
Broyden mixing:
rms(total) = 0.90246E-01 rms(broyden)= 0.89500E-01
rms(prec ) = 0.10649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
2.5595 1.6269 1.0034 1.0019 1.0019 0.4887 0.4887 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77962.00696032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54995219
PAW double counting = 82706.54518644 -82310.09520788
entropy T*S EENTRO = 0.11721589
eigenvalues EBANDS = -5273.70743384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35908038 eV
energy without entropy = -846.47629628 energy(sigma->0) = -846.39815235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.7146198E-02 (-0.2232386E-02)
number of electron 560.0000317 magnetization
augmentation part 41.6810486 magnetization
Broyden mixing:
rms(total) = 0.81634E-01 rms(broyden)= 0.81498E-01
rms(prec ) = 0.96952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.5931 1.9994 1.1520 1.1520 1.0408 0.6829 0.5303 0.5303 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77977.71892027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65687011
PAW double counting = 82534.73036286 -82138.22107993
entropy T*S EENTRO = 0.13014010
eigenvalues EBANDS = -5258.16747419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35193418 eV
energy without entropy = -846.48207429 energy(sigma->0) = -846.39531422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.5042637E-02 (-0.2254150E-02)
number of electron 560.0000315 magnetization
augmentation part 41.6812482 magnetization
Broyden mixing:
rms(total) = 0.79543E-01 rms(broyden)= 0.79152E-01
rms(prec ) = 0.91381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
2.5894 2.1413 1.1510 1.1510 1.0381 0.7786 0.4939 0.4939 0.4861 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77994.21002912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75094604
PAW double counting = 82384.22277490 -81987.66653432
entropy T*S EENTRO = 0.13968476
eigenvalues EBANDS = -5241.82190095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34689155 eV
energy without entropy = -846.48657631 energy(sigma->0) = -846.39345313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3987487E-02 (-0.8238724E-03)
number of electron 560.0000316 magnetization
augmentation part 41.6801357 magnetization
Broyden mixing:
rms(total) = 0.55657E-01 rms(broyden)= 0.55574E-01
rms(prec ) = 0.65570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.5871 2.3173 1.1746 1.1746 1.0592 1.0592 0.7507 0.4800 0.4800 0.4731
0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -77999.66895334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78927025
PAW double counting = 82346.85178839 -81950.28803689
entropy T*S EENTRO = 0.13975320
eigenvalues EBANDS = -5236.40489282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34290406 eV
energy without entropy = -846.48265726 energy(sigma->0) = -846.38948846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.9666107E-03 (-0.4255622E-03)
number of electron 560.0000316 magnetization
augmentation part 41.6780206 magnetization
Broyden mixing:
rms(total) = 0.36509E-01 rms(broyden)= 0.36444E-01
rms(prec ) = 0.43418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.6131 2.1630 1.5379 1.5379 1.0567 1.0567 0.4934 0.4934 0.7843 0.6212
0.4898 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78007.03360539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83176784
PAW double counting = 82327.29517096 -81930.72383325
entropy T*S EENTRO = 0.13919023
eigenvalues EBANDS = -5229.08879498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34193745 eV
energy without entropy = -846.48112768 energy(sigma->0) = -846.38833419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1281991E-02 (-0.7581077E-03)
number of electron 560.0000316 magnetization
augmentation part 41.6775102 magnetization
Broyden mixing:
rms(total) = 0.20536E-01 rms(broyden)= 0.20135E-01
rms(prec ) = 0.26268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.5611 2.5611 1.4600 1.4600 1.0739 1.0739 0.8440 0.8440 0.4913 0.4913
0.5340 0.5340 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78016.59601970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86544069
PAW double counting = 82343.12391462 -81946.54382974
entropy T*S EENTRO = 0.13927403
eigenvalues EBANDS = -5219.57016648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34321944 eV
energy without entropy = -846.48249347 energy(sigma->0) = -846.38964412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) :-0.1888213E-02 (-0.3839986E-03)
number of electron 560.0000317 magnetization
augmentation part 41.6785195 magnetization
Broyden mixing:
rms(total) = 0.12212E-01 rms(broyden)= 0.12070E-01
rms(prec ) = 0.15759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.7439 2.7439 1.5506 1.5506 1.0910 1.0910 0.8963 0.8963 0.4918 0.4918
0.6196 0.5023 0.5023 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78022.97672876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88133390
PAW double counting = 82328.98166964 -81932.39545016
entropy T*S EENTRO = 0.14258411
eigenvalues EBANDS = -5213.21668352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34510765 eV
energy without entropy = -846.48769176 energy(sigma->0) = -846.39263569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2289044E-02 (-0.1667616E-03)
number of electron 560.0000317 magnetization
augmentation part 41.6781552 magnetization
Broyden mixing:
rms(total) = 0.17867E-01 rms(broyden)= 0.17826E-01
rms(prec ) = 0.21989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
3.2295 2.6724 1.7163 1.3061 1.1541 1.1541 0.9762 0.9762 0.4919 0.4919
0.6858 0.6858 0.5262 0.5262 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78028.08449491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89812587
PAW double counting = 82326.81385356 -81930.22575488
entropy T*S EENTRO = 0.14357528
eigenvalues EBANDS = -5208.13086876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34739670 eV
energy without entropy = -846.49097198 energy(sigma->0) = -846.39525512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2218735E-02 (-0.5552565E-04)
number of electron 560.0000317 magnetization
augmentation part 41.6783708 magnetization
Broyden mixing:
rms(total) = 0.16630E-01 rms(broyden)= 0.16622E-01
rms(prec ) = 0.20143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
3.9184 2.5980 1.7473 1.7473 1.3085 1.1131 0.9439 0.9439 0.7615 0.7615
0.4911 0.4911 0.7418 0.4933 0.4933 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78032.72988691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90933638
PAW double counting = 82343.49391190 -81946.90469045
entropy T*S EENTRO = 0.14358027
eigenvalues EBANDS = -5203.50003376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34961543 eV
energy without entropy = -846.49319571 energy(sigma->0) = -846.39747552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.1719456E-02 (-0.1091085E-03)
number of electron 560.0000316 magnetization
augmentation part 41.6776908 magnetization
Broyden mixing:
rms(total) = 0.50426E-02 rms(broyden)= 0.48733E-02
rms(prec ) = 0.61098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
4.2391 2.6119 1.9460 1.5248 1.5248 1.0569 1.0069 1.0069 0.8092 0.8092
0.4911 0.4911 0.6604 0.5431 0.5085 0.5085 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78036.90630066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92064591
PAW double counting = 82348.22270342 -81951.63217213
entropy T*S EENTRO = 0.14445236
eigenvalues EBANDS = -5199.33883092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35133489 eV
energy without entropy = -846.49578725 energy(sigma->0) = -846.39948567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1236886E-02 (-0.3151814E-04)
number of electron 560.0000316 magnetization
augmentation part 41.6778099 magnetization
Broyden mixing:
rms(total) = 0.31749E-02 rms(broyden)= 0.31575E-02
rms(prec ) = 0.40529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
4.9577 2.6901 2.3802 1.4549 1.4549 1.0833 1.0833 0.9710 0.9179 0.9179
0.7609 0.7609 0.4911 0.4911 0.5113 0.5113 0.4748 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78038.49961660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92195435
PAW double counting = 82360.88884095 -81964.30074985
entropy T*S EENTRO = 0.14418730
eigenvalues EBANDS = -5197.74535507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35257177 eV
energy without entropy = -846.49675907 energy(sigma->0) = -846.40063421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1098393E-02 (-0.2242177E-04)
number of electron 560.0000316 magnetization
augmentation part 41.6777118 magnetization
Broyden mixing:
rms(total) = 0.45485E-02 rms(broyden)= 0.45156E-02
rms(prec ) = 0.53783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
5.9464 2.5669 2.5669 1.6422 1.6422 1.0679 1.0679 1.0779 1.0779 0.4911
0.4911 0.8124 0.8124 0.7530 0.7530 0.5475 0.4973 0.4973 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78040.29947510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92386580
PAW double counting = 82369.54094296 -81972.95517939
entropy T*S EENTRO = 0.14398128
eigenvalues EBANDS = -5195.94597285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35367017 eV
energy without entropy = -846.49765144 energy(sigma->0) = -846.40166393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.5638600E-03 (-0.1170071E-04)
number of electron 560.0000316 magnetization
augmentation part 41.6775491 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13620E-02
rms(prec ) = 0.17211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
6.3287 2.6384 2.6384 1.6268 1.6268 1.2007 1.2007 1.1156 1.1156 0.9265
0.9265 0.4911 0.4911 0.7067 0.7067 0.7591 0.1284 0.5125 0.5125 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.39972426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92647704
PAW double counting = 82369.84037313 -81973.25568236
entropy T*S EENTRO = 0.14431905
eigenvalues EBANDS = -5194.84816376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35423403 eV
energy without entropy = -846.49855307 energy(sigma->0) = -846.40234038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.2257094E-03 (-0.2563071E-05)
number of electron 560.0000316 magnetization
augmentation part 41.6774931 magnetization
Broyden mixing:
rms(total) = 0.11202E-02 rms(broyden)= 0.11158E-02
rms(prec ) = 0.14530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
6.9872 3.0095 2.5516 1.8336 1.8336 1.2306 1.2306 1.1179 1.1179 0.9010
0.9010 0.4911 0.4911 0.8008 0.8008 0.7241 0.7241 0.1284 0.5142 0.5142
0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.54418594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92554284
PAW double counting = 82369.37317510 -81972.78870749
entropy T*S EENTRO = 0.14424582
eigenvalues EBANDS = -5194.70269721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35445974 eV
energy without entropy = -846.49870556 energy(sigma->0) = -846.40254168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1603823E-03 (-0.2082878E-05)
number of electron 560.0000316 magnetization
augmentation part 41.6775249 magnetization
Broyden mixing:
rms(total) = 0.86257E-03 rms(broyden)= 0.85330E-03
rms(prec ) = 0.10056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
7.3538 3.0313 2.4834 2.0110 2.0110 1.1629 1.1629 1.1654 1.1654 0.9668
0.9668 0.4911 0.4911 0.9713 0.8490 0.8490 0.7010 0.7010 0.1284 0.5147
0.5147 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.71218721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92469005
PAW double counting = 82369.23608010 -81972.65158893
entropy T*S EENTRO = 0.14417442
eigenvalues EBANDS = -5194.53395569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35462012 eV
energy without entropy = -846.49879454 energy(sigma->0) = -846.40267826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6399053E-04 (-0.8545483E-06)
number of electron 560.0000316 magnetization
augmentation part 41.6774996 magnetization
Broyden mixing:
rms(total) = 0.36384E-03 rms(broyden)= 0.36145E-03
rms(prec ) = 0.43547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
7.5245 3.3711 2.5664 1.8528 1.8528 1.5729 1.3416 1.3416 1.1149 1.1149
0.9425 0.9425 0.4911 0.4911 0.9865 0.6986 0.6986 0.7614 0.7614 0.1284
0.5143 0.5143 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.82626557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92533727
PAW double counting = 82368.02812372 -81971.44367624
entropy T*S EENTRO = 0.14425048
eigenvalues EBANDS = -5194.42062092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35468411 eV
energy without entropy = -846.49893459 energy(sigma->0) = -846.40276760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3810415E-04 (-0.4916748E-06)
number of electron 560.0000316 magnetization
augmentation part 41.6774885 magnetization
Broyden mixing:
rms(total) = 0.44276E-03 rms(broyden)= 0.44090E-03
rms(prec ) = 0.53818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
7.8037 3.6690 2.5557 2.5557 1.7940 1.7940 1.2138 1.2138 1.1666 1.1666
0.9493 0.9493 0.4911 0.4911 0.9111 0.8695 0.8695 0.6956 0.6956 0.1284
0.7185 0.5143 0.5143 0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.81868598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92515346
PAW double counting = 82368.16212639 -81971.57773041
entropy T*S EENTRO = 0.14417948
eigenvalues EBANDS = -5194.42793230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35472221 eV
energy without entropy = -846.49890170 energy(sigma->0) = -846.40278204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1916202E-04 (-0.2881269E-06)
number of electron 560.0000316 magnetization
augmentation part 41.6775047 magnetization
Broyden mixing:
rms(total) = 0.30904E-03 rms(broyden)= 0.30814E-03
rms(prec ) = 0.34593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
7.9095 4.2281 2.6741 2.5185 1.8389 1.8389 1.1490 1.1490 1.0793 1.0793
1.1215 1.1215 0.9224 0.9224 0.4911 0.4911 0.9890 0.1284 0.6953 0.6953
0.6988 0.6988 0.5140 0.5140 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.83162378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92513748
PAW double counting = 82367.63696536 -81971.05231542
entropy T*S EENTRO = 0.14418478
eigenvalues EBANDS = -5194.41525694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35474138 eV
energy without entropy = -846.49892616 energy(sigma->0) = -846.40280297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5150978E-05 (-0.1115715E-06)
number of electron 560.0000316 magnetization
augmentation part 41.6775047 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46034.52099615
-Hartree energ DENC = -78041.81020442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92503802
PAW double counting = 82367.49094390 -81970.90622307
entropy T*S EENTRO = 0.14416800
eigenvalues EBANDS = -5194.43663611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35474653 eV
energy without entropy = -846.49891452 energy(sigma->0) = -846.40280253
--------------------------------------------------------------------------------------------------------
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 -90.1052 2 -90.1161 3 -90.1364 4 -89.9145 5 -89.9486
6 -90.1041 7 -90.2389 8 -90.0361 9 -90.0626 10 -89.7089
11 -89.9141 12 -90.2357 13 -90.1014 14 -90.0590 15 -90.2298
16 -90.0761 17 -90.9874 18 -89.9178 19 -90.1876 20 -90.0716
21 -90.2515 22 -90.0128 23 -89.9939 24 -90.5015 25 -89.9190
26 -90.3445 27 -90.0823 28 -91.0959 29 -90.5956 30 -90.4629
31 -90.3610 32 -75.4679 33 -76.1117 34 -75.9884 35 -76.0395
36 -76.4609 37 -75.9493 38 -75.9790 39 -75.5863 40 -75.9836
41 -76.1171 42 -76.0043 43 -75.6994 44 -75.9811 45 -76.2278
46 -75.9553 47 -76.5402 48 -75.4495 49 -75.9165 50 -75.9390
51 -75.8867 52 -76.4479 53 -76.0537 54 -75.9994 55 -76.1298
56 -75.9900 57 -76.1261 58 -75.9999 59 -76.1539 60 -75.9333
61 -75.9022 62 -76.3251 63 -75.4566 64 -76.2808 65 -75.9491
66 -76.7128 67 -76.4924 68 -76.2081 69 -75.9449 70 -76.3831
71 -76.0027 72 -76.2005 73 -75.9959 74 -76.3291 75 -76.0228
76 -76.4777 77 -76.0713 78 -76.1507 79 -75.4534 80 -75.8770
81 -75.9259 82 -76.3084 83 -76.4980 84 -75.9940 85 -75.9778
86 -76.7423 87 -76.0116 88 -76.3470 89 -76.0079 90 -76.2614
91 -75.9460 92 -75.9469 93 -75.9608 94 -76.1149 95 -76.2484
96 -76.2661 97 -76.1380 98 -76.1732 99 -75.7395 100 -75.7459
101 -76.1242 102 -38.9471 103 -40.6905 104 -38.9601 105 -40.6707
106 -38.9291 107 -40.7153 108 -38.9466 109 -40.7233 110 -40.2099
111 -40.2195 112 -40.4299 113 -40.0542 114 -39.9187 115 -40.0481
116 -40.2209 117 -40.1735
E-fermi : -2.2995 XC(G=0): -6.1299 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1983 2.00000
2 -21.6878 2.00000
3 -21.6254 2.00000
4 -21.5175 2.00000
5 -21.4953 2.00000
6 -21.4024 2.00000
7 -21.3760 2.00000
8 -21.3405 2.00000
9 -21.3074 2.00000
10 -21.2783 2.00000
11 -21.2699 2.00000
12 -21.2516 2.00000
13 -21.2125 2.00000
14 -21.1008 2.00000
15 -21.0896 2.00000
16 -20.9588 2.00000
17 -20.9256 2.00000
18 -20.9120 2.00000
19 -20.8583 2.00000
20 -20.8172 2.00000
21 -20.7704 2.00000
22 -20.7626 2.00000
23 -20.7426 2.00000
24 -20.6974 2.00000
25 -20.6071 2.00000
26 -20.5071 2.00000
27 -20.4543 2.00000
28 -20.4212 2.00000
29 -20.3554 2.00000
30 -20.3302 2.00000
31 -20.3024 2.00000
32 -20.2749 2.00000
33 -20.2668 2.00000
34 -20.1955 2.00000
35 -20.1684 2.00000
36 -20.1109 2.00000
37 -20.0858 2.00000
38 -20.0805 2.00000
39 -20.0544 2.00000
40 -20.0491 2.00000
41 -20.0252 2.00000
42 -19.9307 2.00000
43 -19.9054 2.00000
44 -19.9038 2.00000
45 -19.8797 2.00000
46 -19.8361 2.00000
47 -19.8291 2.00000
48 -19.8105 2.00000
49 -19.7502 2.00000
50 -19.7429 2.00000
51 -19.7335 2.00000
52 -19.7270 2.00000
53 -19.7065 2.00000
54 -19.6839 2.00000
55 -19.6666 2.00000
56 -19.6630 2.00000
57 -19.6560 2.00000
58 -19.6536 2.00000
59 -19.6365 2.00000
60 -19.6321 2.00000
61 -19.6275 2.00000
62 -19.6155 2.00000
63 -19.6118 2.00000
64 -19.5968 2.00000
65 -19.5803 2.00000
66 -19.5633 2.00000
67 -19.5545 2.00000
68 -19.5457 2.00000
69 -19.5386 2.00000
70 -19.3919 2.00000
71 -11.5350 2.00000
72 -11.1053 2.00000
73 -11.0097 2.00000
74 -10.7725 2.00000
75 -10.7621 2.00000
76 -10.7210 2.00000
77 -10.7122 2.00000
78 -10.6758 2.00000
79 -10.6241 2.00000
80 -10.5692 2.00000
81 -10.3370 2.00000
82 -9.9603 2.00000
83 -9.9454 2.00000
84 -9.9385 2.00000
85 -9.7789 2.00000
86 -9.7653 2.00000
87 -9.7470 2.00000
88 -9.7370 2.00000
89 -9.6819 2.00000
90 -9.5919 2.00000
91 -9.5551 2.00000
92 -9.2989 2.00000
93 -9.0353 2.00000
94 -8.8945 2.00000
95 -8.8698 2.00000
96 -8.7905 2.00000
97 -8.7714 2.00000
98 -8.7402 2.00000
99 -8.7116 2.00000
100 -8.6252 2.00000
101 -8.5649 2.00000
102 -8.5092 2.00000
103 -8.4541 2.00000
104 -8.3101 2.00000
105 -8.2737 2.00000
106 -8.2599 2.00000
107 -8.1652 2.00000
108 -8.1233 2.00000
109 -8.0189 2.00000
110 -8.0089 2.00000
111 -7.9959 2.00000
112 -7.9800 2.00000
113 -7.9092 2.00000
114 -7.8833 2.00000
115 -7.8723 2.00000
116 -7.8254 2.00000
117 -7.8139 2.00000
118 -7.7976 2.00000
119 -7.7576 2.00000
120 -7.7193 2.00000
121 -7.6934 2.00000
122 -7.6608 2.00000
123 -7.6432 2.00000
124 -7.6045 2.00000
125 -7.5773 2.00000
126 -7.5364 2.00000
127 -7.5183 2.00000
128 -7.4817 2.00000
129 -7.4760 2.00000
130 -7.4543 2.00000
131 -7.4027 2.00000
132 -7.3957 2.00000
133 -7.3390 2.00000
134 -7.3339 2.00000
135 -7.3239 2.00000
136 -7.2416 2.00000
137 -7.1872 2.00000
138 -7.1732 2.00000
139 -6.9759 2.00000
140 -6.8900 2.00000
141 -6.7442 2.00000
142 -6.3447 2.00000
143 -6.0426 2.00000
144 -5.8368 2.00000
145 -5.7312 2.00000
146 -5.6938 2.00000
147 -5.6533 2.00000
148 -5.5817 2.00000
149 -5.5105 2.00000
150 -5.4771 2.00000
151 -5.4339 2.00000
152 -5.4114 2.00000
153 -5.3786 2.00000
154 -5.3421 2.00000
155 -5.3259 2.00000
156 -5.2885 2.00000
157 -5.2768 2.00000
158 -5.2657 2.00000
159 -5.2408 2.00000
160 -5.2363 2.00000
161 -5.2112 2.00000
162 -5.1806 2.00000
163 -5.1442 2.00000
164 -5.1198 2.00000
165 -5.1009 2.00000
166 -5.0971 2.00000
167 -5.0739 2.00000
168 -4.9984 2.00000
169 -4.9871 2.00000
170 -4.9539 2.00000
171 -4.9148 2.00000
172 -4.9065 2.00000
173 -4.8820 2.00000
174 -4.8389 2.00000
175 -4.8246 2.00000
176 -4.8133 2.00000
177 -4.7889 2.00000
178 -4.7556 2.00000
179 -4.7104 2.00000
180 -4.6852 2.00000
181 -4.6729 2.00000
182 -4.6471 2.00000
183 -4.6415 2.00000
184 -4.6161 2.00000
185 -4.5844 2.00000
186 -4.5699 2.00000
187 -4.5554 2.00000
188 -4.5382 2.00000
189 -4.5302 2.00000
190 -4.5165 2.00000
191 -4.4894 2.00000
192 -4.4433 2.00000
193 -4.4276 2.00000
194 -4.4085 2.00000
195 -4.3936 2.00000
196 -4.3799 2.00000
197 -4.3434 2.00000
198 -4.3405 2.00000
199 -4.3201 2.00000
200 -4.2741 2.00000
201 -4.2437 2.00000
202 -4.2103 2.00000
203 -4.1890 2.00000
204 -4.1637 2.00000
205 -4.1403 2.00000
206 -4.1337 2.00000
207 -4.1105 2.00000
208 -4.0824 2.00000
209 -4.0692 2.00000
210 -4.0536 2.00000
211 -4.0377 2.00000
212 -4.0190 2.00000
213 -3.9733 2.00000
214 -3.9381 2.00000
215 -3.8969 2.00000
216 -3.8690 2.00000
217 -3.8622 2.00000
218 -3.8043 2.00000
219 -3.7966 2.00000
220 -3.7730 2.00000
221 -3.7610 2.00000
222 -3.7551 2.00000
223 -3.7367 2.00000
224 -3.6907 2.00000
225 -3.6608 2.00000
226 -3.6422 2.00000
227 -3.6182 2.00000
228 -3.6049 2.00000
229 -3.5994 2.00000
230 -3.5750 2.00000
231 -3.5562 2.00000
232 -3.5481 2.00000
233 -3.5343 2.00000
234 -3.5135 2.00000
235 -3.4720 2.00000
236 -3.4413 2.00000
237 -3.4122 2.00000
238 -3.4012 2.00000
239 -3.3834 2.00000
240 -3.3646 2.00000
241 -3.3583 2.00000
242 -3.3251 2.00000
243 -3.2934 2.00000
244 -3.2795 2.00000
245 -3.2413 2.00000
246 -3.2085 2.00000
247 -3.1772 2.00000
248 -3.1660 2.00000
249 -3.1547 2.00000
250 -3.1456 2.00000
251 -3.1220 2.00000
252 -3.1094 2.00000
253 -3.0772 2.00000
254 -3.0677 2.00000
255 -3.0362 2.00000
256 -3.0053 2.00001
257 -2.9907 2.00001
258 -2.9570 2.00003
259 -2.9545 2.00004
260 -2.9445 2.00005
261 -2.9319 2.00007
262 -2.8904 2.00024
263 -2.8793 2.00032
264 -2.8607 2.00053
265 -2.8481 2.00073
266 -2.8051 2.00204
267 -2.7642 2.00490
268 -2.7377 2.00821
269 -2.7048 2.01465
270 -2.6600 2.02864
271 -2.6595 2.02886
272 -2.5989 2.05556
273 -2.5455 2.07091
274 -2.5385 2.07064
275 -2.5052 2.05568
276 -2.4890 2.03760
277 -2.4534 1.96368
278 -2.4489 1.95043
279 -2.4040 1.76451
280 -2.3896 1.68379
281 2.6694 -0.00000
282 3.1199 0.00000
283 3.6558 0.00000
284 4.0440 0.00000
285 4.3784 0.00000
286 4.4021 0.00000
287 4.5143 0.00000
288 4.5846 0.00000
289 4.6626 0.00000
290 4.8460 0.00000
291 4.9518 0.00000
292 5.0358 0.00000
293 5.1113 0.00000
294 5.2973 0.00000
295 5.3040 0.00000
296 5.3896 0.00000
297 5.4112 0.00000
298 5.4365 0.00000
299 5.5487 0.00000
300 5.5611 0.00000
301 5.5862 0.00000
302 5.6807 0.00000
303 5.7791 0.00000
304 5.8398 0.00000
305 5.8625 0.00000
306 5.9509 0.00000
307 6.0164 0.00000
308 6.0886 0.00000
309 6.1661 0.00000
310 6.2159 0.00000
311 6.2462 0.00000
312 6.2828 0.00000
313 6.3398 0.00000
314 6.3797 0.00000
315 6.4122 0.00000
316 6.4520 0.00000
317 6.4862 0.00000
318 6.5023 0.00000
319 6.5462 0.00000
320 6.5639 0.00000
321 6.6067 0.00000
322 6.6155 0.00000
323 6.6507 0.00000
324 6.6827 0.00000
325 6.7006 0.00000
326 6.7481 0.00000
327 6.7952 0.00000
328 6.8013 0.00000
329 6.8682 0.00000
330 6.8853 0.00000
331 6.9254 0.00000
332 6.9312 0.00000
333 6.9415 0.00000
334 6.9976 0.00000
335 7.0312 0.00000
336 7.0512 0.00000
337 7.0872 0.00000
338 7.1015 0.00000
339 7.1750 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1788 2.00000
2 -21.7266 2.00000
3 -21.5898 2.00000
4 -21.5251 2.00000
5 -21.4528 2.00000
6 -21.4454 2.00000
7 -21.4038 2.00000
8 -21.3462 2.00000
9 -21.2864 2.00000
10 -21.2508 2.00000
11 -21.2260 2.00000
12 -21.2186 2.00000
13 -21.1707 2.00000
14 -21.1549 2.00000
15 -21.1340 2.00000
16 -21.1210 2.00000
17 -21.0428 2.00000
18 -21.0021 2.00000
19 -20.8109 2.00000
20 -20.7657 2.00000
21 -20.7353 2.00000
22 -20.7326 2.00000
23 -20.6727 2.00000
24 -20.6184 2.00000
25 -20.5109 2.00000
26 -20.4842 2.00000
27 -20.4532 2.00000
28 -20.4410 2.00000
29 -20.4263 2.00000
30 -20.3819 2.00000
31 -20.2675 2.00000
32 -20.2439 2.00000
33 -20.2260 2.00000
34 -20.1697 2.00000
35 -20.1635 2.00000
36 -20.1467 2.00000
37 -20.1105 2.00000
38 -20.0693 2.00000
39 -20.0369 2.00000
40 -20.0267 2.00000
41 -19.9769 2.00000
42 -19.9238 2.00000
43 -19.9037 2.00000
44 -19.8864 2.00000
45 -19.8817 2.00000
46 -19.8615 2.00000
47 -19.8203 2.00000
48 -19.8030 2.00000
49 -19.7860 2.00000
50 -19.7631 2.00000
51 -19.7298 2.00000
52 -19.7223 2.00000
53 -19.7109 2.00000
54 -19.7023 2.00000
55 -19.6829 2.00000
56 -19.6655 2.00000
57 -19.6624 2.00000
58 -19.6561 2.00000
59 -19.6452 2.00000
60 -19.6407 2.00000
61 -19.6338 2.00000
62 -19.6255 2.00000
63 -19.6206 2.00000
64 -19.6078 2.00000
65 -19.5946 2.00000
66 -19.5666 2.00000
67 -19.5586 2.00000
68 -19.5427 2.00000
69 -19.5392 2.00000
70 -19.3888 2.00000
71 -11.3053 2.00000
72 -11.2160 2.00000
73 -11.0016 2.00000
74 -10.9049 2.00000
75 -10.8640 2.00000
76 -10.7199 2.00000
77 -10.5173 2.00000
78 -10.4998 2.00000
79 -10.4632 2.00000
80 -10.4403 2.00000
81 -10.3853 2.00000
82 -10.3710 2.00000
83 -10.3337 2.00000
84 -10.1777 2.00000
85 -9.8863 2.00000
86 -9.8238 2.00000
87 -9.7855 2.00000
88 -9.6575 2.00000
89 -9.4030 2.00000
90 -9.1551 2.00000
91 -9.1232 2.00000
92 -9.0797 2.00000
93 -9.0594 2.00000
94 -9.0492 2.00000
95 -9.0002 2.00000
96 -8.9222 2.00000
97 -8.8848 2.00000
98 -8.8213 2.00000
99 -8.7572 2.00000
100 -8.7238 2.00000
101 -8.6867 2.00000
102 -8.5212 2.00000
103 -8.3671 2.00000
104 -8.3498 2.00000
105 -8.2823 2.00000
106 -8.1894 2.00000
107 -8.1656 2.00000
108 -8.0765 2.00000
109 -8.0418 2.00000
110 -8.0073 2.00000
111 -8.0054 2.00000
112 -7.9947 2.00000
113 -7.9375 2.00000
114 -7.8597 2.00000
115 -7.8375 2.00000
116 -7.8186 2.00000
117 -7.8095 2.00000
118 -7.7695 2.00000
119 -7.7420 2.00000
120 -7.7008 2.00000
121 -7.6769 2.00000
122 -7.6325 2.00000
123 -7.6036 2.00000
124 -7.5882 2.00000
125 -7.5577 2.00000
126 -7.5552 2.00000
127 -7.5110 2.00000
128 -7.5012 2.00000
129 -7.4799 2.00000
130 -7.4519 2.00000
131 -7.4053 2.00000
132 -7.3970 2.00000
133 -7.3582 2.00000
134 -7.3438 2.00000
135 -7.3299 2.00000
136 -7.2928 2.00000
137 -7.2408 2.00000
138 -7.2295 2.00000
139 -6.9657 2.00000
140 -6.8527 2.00000
141 -6.7283 2.00000
142 -6.3930 2.00000
143 -5.9653 2.00000
144 -5.8632 2.00000
145 -5.7212 2.00000
146 -5.7043 2.00000
147 -5.6860 2.00000
148 -5.5826 2.00000
149 -5.5604 2.00000
150 -5.4700 2.00000
151 -5.4541 2.00000
152 -5.4121 2.00000
153 -5.3904 2.00000
154 -5.3557 2.00000
155 -5.3177 2.00000
156 -5.2872 2.00000
157 -5.2443 2.00000
158 -5.2157 2.00000
159 -5.2038 2.00000
160 -5.1777 2.00000
161 -5.1635 2.00000
162 -5.1380 2.00000
163 -5.1266 2.00000
164 -5.0972 2.00000
165 -5.0650 2.00000
166 -5.0566 2.00000
167 -5.0422 2.00000
168 -5.0124 2.00000
169 -4.9953 2.00000
170 -4.9679 2.00000
171 -4.9539 2.00000
172 -4.9291 2.00000
173 -4.9194 2.00000
174 -4.8953 2.00000
175 -4.8788 2.00000
176 -4.8581 2.00000
177 -4.8320 2.00000
178 -4.7760 2.00000
179 -4.7535 2.00000
180 -4.7247 2.00000
181 -4.6931 2.00000
182 -4.6677 2.00000
183 -4.6252 2.00000
184 -4.6057 2.00000
185 -4.5889 2.00000
186 -4.5567 2.00000
187 -4.5425 2.00000
188 -4.5325 2.00000
189 -4.5144 2.00000
190 -4.4753 2.00000
191 -4.4610 2.00000
192 -4.4383 2.00000
193 -4.4239 2.00000
194 -4.4069 2.00000
195 -4.3889 2.00000
196 -4.3598 2.00000
197 -4.3271 2.00000
198 -4.2762 2.00000
199 -4.2735 2.00000
200 -4.2580 2.00000
201 -4.2440 2.00000
202 -4.2042 2.00000
203 -4.1723 2.00000
204 -4.1254 2.00000
205 -4.1105 2.00000
206 -4.1046 2.00000
207 -4.0926 2.00000
208 -4.0508 2.00000
209 -4.0420 2.00000
210 -4.0174 2.00000
211 -4.0018 2.00000
212 -3.9833 2.00000
213 -3.9619 2.00000
214 -3.9566 2.00000
215 -3.9444 2.00000
216 -3.9147 2.00000
217 -3.8945 2.00000
218 -3.8394 2.00000
219 -3.8049 2.00000
220 -3.7919 2.00000
221 -3.7783 2.00000
222 -3.7676 2.00000
223 -3.7359 2.00000
224 -3.7325 2.00000
225 -3.7167 2.00000
226 -3.7087 2.00000
227 -3.6636 2.00000
228 -3.6320 2.00000
229 -3.6183 2.00000
230 -3.6048 2.00000
231 -3.5938 2.00000
232 -3.5622 2.00000
233 -3.5460 2.00000
234 -3.4938 2.00000
235 -3.4860 2.00000
236 -3.4628 2.00000
237 -3.4388 2.00000
238 -3.4151 2.00000
239 -3.3930 2.00000
240 -3.3747 2.00000
241 -3.3514 2.00000
242 -3.2750 2.00000
243 -3.2581 2.00000
244 -3.2401 2.00000
245 -3.2230 2.00000
246 -3.2026 2.00000
247 -3.1778 2.00000
248 -3.1705 2.00000
249 -3.1511 2.00000
250 -3.1345 2.00000
251 -3.1071 2.00000
252 -3.0716 2.00000
253 -3.0671 2.00000
254 -3.0431 2.00000
255 -3.0178 2.00000
256 -3.0102 2.00001
257 -2.9671 2.00002
258 -2.9661 2.00003
259 -2.9523 2.00004
260 -2.9278 2.00008
261 -2.9169 2.00011
262 -2.8893 2.00025
263 -2.8685 2.00043
264 -2.8358 2.00099
265 -2.8145 2.00164
266 -2.8005 2.00226
267 -2.7847 2.00320
268 -2.7245 2.01045
269 -2.7101 2.01341
270 -2.6986 2.01622
271 -2.6251 2.04352
272 -2.6025 2.05395
273 -2.5930 2.05811
274 -2.5628 2.06862
275 -2.5286 2.06878
276 -2.4883 2.03665
277 -2.4835 2.02946
278 -2.4415 1.92680
279 -2.4374 1.91255
280 -2.4039 1.76434
281 2.9438 -0.00000
282 3.5309 0.00000
283 3.6220 0.00000
284 3.7667 0.00000
285 4.0600 0.00000
286 4.2201 0.00000
287 4.4592 0.00000
288 4.6660 0.00000
289 4.7249 0.00000
290 4.7386 0.00000
291 4.8451 0.00000
292 4.8694 0.00000
293 5.0220 0.00000
294 5.1267 0.00000
295 5.2024 0.00000
296 5.3390 0.00000
297 5.4630 0.00000
298 5.5907 0.00000
299 5.6446 0.00000
300 5.6601 0.00000
301 5.7657 0.00000
302 5.7975 0.00000
303 5.8290 0.00000
304 5.8734 0.00000
305 5.9405 0.00000
306 5.9608 0.00000
307 6.0233 0.00000
308 6.0949 0.00000
309 6.1603 0.00000
310 6.2070 0.00000
311 6.2195 0.00000
312 6.2464 0.00000
313 6.2805 0.00000
314 6.3506 0.00000
315 6.3936 0.00000
316 6.4597 0.00000
317 6.4920 0.00000
318 6.5294 0.00000
319 6.5851 0.00000
320 6.6100 0.00000
321 6.6376 0.00000
322 6.6727 0.00000
323 6.7190 0.00000
324 6.7237 0.00000
325 6.7684 0.00000
326 6.8327 0.00000
327 6.8350 0.00000
328 6.8545 0.00000
329 6.8633 0.00000
330 6.9076 0.00000
331 6.9228 0.00000
332 6.9526 0.00000
333 6.9619 0.00000
334 6.9863 0.00000
335 7.0122 0.00000
336 7.0262 0.00000
337 7.0658 0.00000
338 7.1027 0.00000
339 7.1259 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1870 2.00000
2 -21.6605 2.00000
3 -21.5802 2.00000
4 -21.5468 2.00000
5 -21.5050 2.00000
6 -21.4474 2.00000
7 -21.4313 2.00000
8 -21.3346 2.00000
9 -21.2627 2.00000
10 -21.2275 2.00000
11 -21.2179 2.00000
12 -21.2085 2.00000
13 -21.1860 2.00000
14 -21.1816 2.00000
15 -21.1245 2.00000
16 -21.1089 2.00000
17 -21.1048 2.00000
18 -20.9270 2.00000
19 -20.8512 2.00000
20 -20.8114 2.00000
21 -20.7597 2.00000
22 -20.7327 2.00000
23 -20.6478 2.00000
24 -20.5595 2.00000
25 -20.5161 2.00000
26 -20.4888 2.00000
27 -20.4581 2.00000
28 -20.4222 2.00000
29 -20.4004 2.00000
30 -20.3973 2.00000
31 -20.2980 2.00000
32 -20.2587 2.00000
33 -20.1957 2.00000
34 -20.1904 2.00000
35 -20.1871 2.00000
36 -20.1825 2.00000
37 -20.0996 2.00000
38 -20.0524 2.00000
39 -20.0359 2.00000
40 -20.0157 2.00000
41 -19.9559 2.00000
42 -19.9182 2.00000
43 -19.9143 2.00000
44 -19.8744 2.00000
45 -19.8558 2.00000
46 -19.8484 2.00000
47 -19.8184 2.00000
48 -19.8023 2.00000
49 -19.7579 2.00000
50 -19.7378 2.00000
51 -19.7314 2.00000
52 -19.7281 2.00000
53 -19.7117 2.00000
54 -19.7019 2.00000
55 -19.6807 2.00000
56 -19.6673 2.00000
57 -19.6617 2.00000
58 -19.6563 2.00000
59 -19.6536 2.00000
60 -19.6423 2.00000
61 -19.6189 2.00000
62 -19.6090 2.00000
63 -19.6046 2.00000
64 -19.6004 2.00000
65 -19.5991 2.00000
66 -19.5985 2.00000
67 -19.5884 2.00000
68 -19.5857 2.00000
69 -19.5618 2.00000
70 -19.3848 2.00000
71 -11.3355 2.00000
72 -11.2643 2.00000
73 -11.0408 2.00000
74 -10.9196 2.00000
75 -10.7262 2.00000
76 -10.6584 2.00000
77 -10.5528 2.00000
78 -10.4764 2.00000
79 -10.4433 2.00000
80 -10.3908 2.00000
81 -10.3615 2.00000
82 -10.3568 2.00000
83 -10.3339 2.00000
84 -10.2977 2.00000
85 -9.9068 2.00000
86 -9.8891 2.00000
87 -9.7706 2.00000
88 -9.6796 2.00000
89 -9.3016 2.00000
90 -9.1376 2.00000
91 -9.1268 2.00000
92 -9.0937 2.00000
93 -9.0811 2.00000
94 -9.0371 2.00000
95 -8.9797 2.00000
96 -8.9665 2.00000
97 -8.8990 2.00000
98 -8.7695 2.00000
99 -8.7218 2.00000
100 -8.5799 2.00000
101 -8.4943 2.00000
102 -8.4511 2.00000
103 -8.4092 2.00000
104 -8.3827 2.00000
105 -8.3482 2.00000
106 -8.2765 2.00000
107 -8.2673 2.00000
108 -8.2408 2.00000
109 -8.1954 2.00000
110 -8.1011 2.00000
111 -7.9925 2.00000
112 -7.9515 2.00000
113 -7.9294 2.00000
114 -7.8727 2.00000
115 -7.8559 2.00000
116 -7.8101 2.00000
117 -7.7833 2.00000
118 -7.7772 2.00000
119 -7.7184 2.00000
120 -7.6715 2.00000
121 -7.6571 2.00000
122 -7.6312 2.00000
123 -7.6037 2.00000
124 -7.5782 2.00000
125 -7.5604 2.00000
126 -7.5554 2.00000
127 -7.5334 2.00000
128 -7.5124 2.00000
129 -7.4919 2.00000
130 -7.4599 2.00000
131 -7.4287 2.00000
132 -7.4049 2.00000
133 -7.3933 2.00000
134 -7.3354 2.00000
135 -7.2892 2.00000
136 -7.2775 2.00000
137 -7.2503 2.00000
138 -7.1829 2.00000
139 -6.9440 2.00000
140 -6.8972 2.00000
141 -6.7461 2.00000
142 -6.3395 2.00000
143 -5.9953 2.00000
144 -5.8509 2.00000
145 -5.6869 2.00000
146 -5.6451 2.00000
147 -5.5209 2.00000
148 -5.4906 2.00000
149 -5.4865 2.00000
150 -5.4594 2.00000
151 -5.4169 2.00000
152 -5.4070 2.00000
153 -5.3875 2.00000
154 -5.3763 2.00000
155 -5.3570 2.00000
156 -5.3356 2.00000
157 -5.3182 2.00000
158 -5.2860 2.00000
159 -5.2583 2.00000
160 -5.2252 2.00000
161 -5.2032 2.00000
162 -5.1592 2.00000
163 -5.1364 2.00000
164 -5.0800 2.00000
165 -5.0483 2.00000
166 -5.0346 2.00000
167 -5.0197 2.00000
168 -4.9994 2.00000
169 -4.9652 2.00000
170 -4.9491 2.00000
171 -4.9331 2.00000
172 -4.9117 2.00000
173 -4.8969 2.00000
174 -4.8857 2.00000
175 -4.8706 2.00000
176 -4.7992 2.00000
177 -4.7742 2.00000
178 -4.7485 2.00000
179 -4.7387 2.00000
180 -4.7062 2.00000
181 -4.6950 2.00000
182 -4.6777 2.00000
183 -4.6533 2.00000
184 -4.6430 2.00000
185 -4.6146 2.00000
186 -4.6060 2.00000
187 -4.5977 2.00000
188 -4.5662 2.00000
189 -4.5508 2.00000
190 -4.5089 2.00000
191 -4.4935 2.00000
192 -4.4717 2.00000
193 -4.4366 2.00000
194 -4.4196 2.00000
195 -4.4048 2.00000
196 -4.3706 2.00000
197 -4.3362 2.00000
198 -4.3169 2.00000
199 -4.3017 2.00000
200 -4.2357 2.00000
201 -4.2168 2.00000
202 -4.1816 2.00000
203 -4.1562 2.00000
204 -4.1332 2.00000
205 -4.1079 2.00000
206 -4.1014 2.00000
207 -4.0704 2.00000
208 -4.0495 2.00000
209 -4.0475 2.00000
210 -4.0143 2.00000
211 -4.0016 2.00000
212 -3.9780 2.00000
213 -3.9457 2.00000
214 -3.9250 2.00000
215 -3.9177 2.00000
216 -3.8997 2.00000
217 -3.8632 2.00000
218 -3.8499 2.00000
219 -3.8356 2.00000
220 -3.8134 2.00000
221 -3.7952 2.00000
222 -3.7632 2.00000
223 -3.7534 2.00000
224 -3.7459 2.00000
225 -3.7037 2.00000
226 -3.6674 2.00000
227 -3.6610 2.00000
228 -3.6526 2.00000
229 -3.6193 2.00000
230 -3.5741 2.00000
231 -3.5480 2.00000
232 -3.5423 2.00000
233 -3.5213 2.00000
234 -3.5017 2.00000
235 -3.4598 2.00000
236 -3.4460 2.00000
237 -3.4387 2.00000
238 -3.3999 2.00000
239 -3.3763 2.00000
240 -3.3391 2.00000
241 -3.3218 2.00000
242 -3.2612 2.00000
243 -3.2565 2.00000
244 -3.2464 2.00000
245 -3.2127 2.00000
246 -3.2025 2.00000
247 -3.1970 2.00000
248 -3.1833 2.00000
249 -3.1504 2.00000
250 -3.1334 2.00000
251 -3.1291 2.00000
252 -3.1078 2.00000
253 -3.0797 2.00000
254 -3.0709 2.00000
255 -3.0473 2.00000
256 -3.0430 2.00000
257 -3.0120 2.00001
258 -2.9820 2.00002
259 -2.9618 2.00003
260 -2.9531 2.00004
261 -2.9022 2.00017
262 -2.8762 2.00035
263 -2.8618 2.00052
264 -2.8480 2.00073
265 -2.8233 2.00134
266 -2.8087 2.00188
267 -2.7917 2.00275
268 -2.7330 2.00896
269 -2.7246 2.01043
270 -2.6964 2.01681
271 -2.6220 2.04496
272 -2.5999 2.05511
273 -2.5918 2.05865
274 -2.5572 2.06976
275 -2.5067 2.05697
276 -2.4991 2.04993
277 -2.4627 1.98803
278 -2.4394 1.91966
279 -2.4232 1.85665
280 -2.4153 1.82091
281 3.1636 0.00000
282 3.3534 0.00000
283 3.5984 0.00000
284 3.6114 0.00000
285 4.0910 0.00000
286 4.2284 0.00000
287 4.4301 0.00000
288 4.6160 0.00000
289 4.6801 0.00000
290 4.7205 0.00000
291 4.8534 0.00000
292 4.9699 0.00000
293 5.1110 0.00000
294 5.1263 0.00000
295 5.2939 0.00000
296 5.3418 0.00000
297 5.4842 0.00000
298 5.5560 0.00000
299 5.6336 0.00000
300 5.6901 0.00000
301 5.7276 0.00000
302 5.7495 0.00000
303 5.8019 0.00000
304 5.8554 0.00000
305 5.9142 0.00000
306 5.9484 0.00000
307 6.0206 0.00000
308 6.0706 0.00000
309 6.1242 0.00000
310 6.1771 0.00000
311 6.2211 0.00000
312 6.2780 0.00000
313 6.3175 0.00000
314 6.4194 0.00000
315 6.4552 0.00000
316 6.4798 0.00000
317 6.4996 0.00000
318 6.5102 0.00000
319 6.5539 0.00000
320 6.5638 0.00000
321 6.6089 0.00000
322 6.6783 0.00000
323 6.6902 0.00000
324 6.7115 0.00000
325 6.7253 0.00000
326 6.7758 0.00000
327 6.8392 0.00000
328 6.8615 0.00000
329 6.8786 0.00000
330 6.9014 0.00000
331 6.9308 0.00000
332 6.9764 0.00000
333 6.9996 0.00000
334 7.0190 0.00000
335 7.0544 0.00000
336 7.0881 0.00000
337 7.1189 0.00000
338 7.1375 0.00000
339 7.1495 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1691 2.00000
2 -21.6811 2.00000
3 -21.5328 2.00000
4 -21.5278 2.00000
5 -21.4776 2.00000
6 -21.4311 2.00000
7 -21.4076 2.00000
8 -21.3847 2.00000
9 -21.3674 2.00000
10 -21.3474 2.00000
11 -21.2860 2.00000
12 -21.2596 2.00000
13 -21.1612 2.00000
14 -21.1296 2.00000
15 -21.0852 2.00000
16 -21.0549 2.00000
17 -21.0036 2.00000
18 -20.9260 2.00000
19 -20.8993 2.00000
20 -20.8041 2.00000
21 -20.7708 2.00000
22 -20.7614 2.00000
23 -20.6629 2.00000
24 -20.5715 2.00000
25 -20.5447 2.00000
26 -20.5291 2.00000
27 -20.4407 2.00000
28 -20.4168 2.00000
29 -20.3415 2.00000
30 -20.3079 2.00000
31 -20.2738 2.00000
32 -20.2551 2.00000
33 -20.2161 2.00000
34 -20.1552 2.00000
35 -20.1470 2.00000
36 -20.0828 2.00000
37 -20.0623 2.00000
38 -20.0202 2.00000
39 -20.0117 2.00000
40 -19.9981 2.00000
41 -19.9928 2.00000
42 -19.9913 2.00000
43 -19.9506 2.00000
44 -19.8981 2.00000
45 -19.8704 2.00000
46 -19.8368 2.00000
47 -19.8300 2.00000
48 -19.8021 2.00000
49 -19.7876 2.00000
50 -19.7683 2.00000
51 -19.7286 2.00000
52 -19.7198 2.00000
53 -19.7098 2.00000
54 -19.7040 2.00000
55 -19.6811 2.00000
56 -19.6771 2.00000
57 -19.6698 2.00000
58 -19.6662 2.00000
59 -19.6453 2.00000
60 -19.6432 2.00000
61 -19.6375 2.00000
62 -19.6246 2.00000
63 -19.6175 2.00000
64 -19.6063 2.00000
65 -19.5959 2.00000
66 -19.5908 2.00000
67 -19.5901 2.00000
68 -19.5861 2.00000
69 -19.5777 2.00000
70 -19.3808 2.00000
71 -11.1703 2.00000
72 -11.0226 2.00000
73 -10.9648 2.00000
74 -10.9343 2.00000
75 -10.9070 2.00000
76 -10.7345 2.00000
77 -10.6932 2.00000
78 -10.6624 2.00000
79 -10.6069 2.00000
80 -10.5623 2.00000
81 -10.3524 2.00000
82 -10.2988 2.00000
83 -10.1929 2.00000
84 -10.1629 2.00000
85 -9.8624 2.00000
86 -9.8100 2.00000
87 -9.7385 2.00000
88 -9.5762 2.00000
89 -9.3672 2.00000
90 -9.3117 2.00000
91 -9.2843 2.00000
92 -9.1252 2.00000
93 -9.0279 2.00000
94 -8.9623 2.00000
95 -8.9399 2.00000
96 -8.8948 2.00000
97 -8.7744 2.00000
98 -8.7048 2.00000
99 -8.6231 2.00000
100 -8.6080 2.00000
101 -8.5676 2.00000
102 -8.5112 2.00000
103 -8.4360 2.00000
104 -8.4089 2.00000
105 -8.3552 2.00000
106 -8.3204 2.00000
107 -8.2875 2.00000
108 -8.2686 2.00000
109 -8.2327 2.00000
110 -8.1030 2.00000
111 -8.0313 2.00000
112 -7.9423 2.00000
113 -7.8975 2.00000
114 -7.8922 2.00000
115 -7.7797 2.00000
116 -7.7555 2.00000
117 -7.7450 2.00000
118 -7.7236 2.00000
119 -7.7124 2.00000
120 -7.6834 2.00000
121 -7.6654 2.00000
122 -7.6442 2.00000
123 -7.6169 2.00000
124 -7.6026 2.00000
125 -7.5568 2.00000
126 -7.5402 2.00000
127 -7.5136 2.00000
128 -7.5056 2.00000
129 -7.4947 2.00000
130 -7.4629 2.00000
131 -7.4620 2.00000
132 -7.4080 2.00000
133 -7.3924 2.00000
134 -7.3450 2.00000
135 -7.3227 2.00000
136 -7.2959 2.00000
137 -7.2723 2.00000
138 -7.2319 2.00000
139 -6.9428 2.00000
140 -6.8465 2.00000
141 -6.7391 2.00000
142 -6.3939 2.00000
143 -5.9297 2.00000
144 -5.8617 2.00000
145 -5.6952 2.00000
146 -5.6248 2.00000
147 -5.5533 2.00000
148 -5.5440 2.00000
149 -5.5358 2.00000
150 -5.4654 2.00000
151 -5.4451 2.00000
152 -5.3838 2.00000
153 -5.3755 2.00000
154 -5.3442 2.00000
155 -5.3157 2.00000
156 -5.2864 2.00000
157 -5.2637 2.00000
158 -5.2498 2.00000
159 -5.2307 2.00000
160 -5.1940 2.00000
161 -5.1853 2.00000
162 -5.1588 2.00000
163 -5.1252 2.00000
164 -5.1064 2.00000
165 -5.0749 2.00000
166 -5.0594 2.00000
167 -5.0452 2.00000
168 -5.0028 2.00000
169 -4.9960 2.00000
170 -4.9804 2.00000
171 -4.9725 2.00000
172 -4.9185 2.00000
173 -4.8989 2.00000
174 -4.8595 2.00000
175 -4.8323 2.00000
176 -4.8148 2.00000
177 -4.7662 2.00000
178 -4.7581 2.00000
179 -4.7447 2.00000
180 -4.7225 2.00000
181 -4.6967 2.00000
182 -4.6792 2.00000
183 -4.6739 2.00000
184 -4.6490 2.00000
185 -4.6336 2.00000
186 -4.6122 2.00000
187 -4.5972 2.00000
188 -4.5788 2.00000
189 -4.5413 2.00000
190 -4.5198 2.00000
191 -4.5001 2.00000
192 -4.4609 2.00000
193 -4.4452 2.00000
194 -4.4094 2.00000
195 -4.3778 2.00000
196 -4.3245 2.00000
197 -4.3084 2.00000
198 -4.2697 2.00000
199 -4.2587 2.00000
200 -4.1923 2.00000
201 -4.1826 2.00000
202 -4.1689 2.00000
203 -4.1373 2.00000
204 -4.1206 2.00000
205 -4.1087 2.00000
206 -4.0822 2.00000
207 -4.0747 2.00000
208 -4.0525 2.00000
209 -4.0439 2.00000
210 -4.0102 2.00000
211 -4.0053 2.00000
212 -3.9907 2.00000
213 -3.9544 2.00000
214 -3.9280 2.00000
215 -3.8900 2.00000
216 -3.8800 2.00000
217 -3.8709 2.00000
218 -3.8536 2.00000
219 -3.8149 2.00000
220 -3.8069 2.00000
221 -3.7855 2.00000
222 -3.7586 2.00000
223 -3.7471 2.00000
224 -3.7377 2.00000
225 -3.7332 2.00000
226 -3.6959 2.00000
227 -3.6865 2.00000
228 -3.6834 2.00000
229 -3.6552 2.00000
230 -3.6409 2.00000
231 -3.6225 2.00000
232 -3.5924 2.00000
233 -3.5532 2.00000
234 -3.5188 2.00000
235 -3.4765 2.00000
236 -3.4675 2.00000
237 -3.4500 2.00000
238 -3.4191 2.00000
239 -3.3758 2.00000
240 -3.3502 2.00000
241 -3.3319 2.00000
242 -3.2976 2.00000
243 -3.2735 2.00000
244 -3.2676 2.00000
245 -3.2542 2.00000
246 -3.1842 2.00000
247 -3.1678 2.00000
248 -3.1473 2.00000
249 -3.1352 2.00000
250 -3.1216 2.00000
251 -3.0985 2.00000
252 -3.0574 2.00000
253 -3.0393 2.00000
254 -3.0200 2.00000
255 -2.9991 2.00001
256 -2.9848 2.00001
257 -2.9716 2.00002
258 -2.9576 2.00003
259 -2.9369 2.00006
260 -2.9308 2.00008
261 -2.9082 2.00015
262 -2.8907 2.00024
263 -2.8703 2.00041
264 -2.8518 2.00067
265 -2.8458 2.00077
266 -2.8199 2.00145
267 -2.7786 2.00364
268 -2.7550 2.00590
269 -2.7172 2.01187
270 -2.6968 2.01669
271 -2.6533 2.03129
272 -2.6114 2.04985
273 -2.5692 2.06693
274 -2.5386 2.07065
275 -2.5330 2.06984
276 -2.5247 2.06751
277 -2.4895 2.03827
278 -2.4808 2.02506
279 -2.4446 1.93709
280 -2.4296 1.88276
281 3.3644 0.00000
282 3.6147 0.00000
283 3.9101 0.00000
284 3.9938 0.00000
285 4.0257 0.00000
286 4.0550 0.00000
287 4.1306 0.00000
288 4.2475 0.00000
289 4.5207 0.00000
290 4.6166 0.00000
291 4.7208 0.00000
292 4.7720 0.00000
293 4.9431 0.00000
294 5.0396 0.00000
295 5.2238 0.00000
296 5.2790 0.00000
297 5.3512 0.00000
298 5.4065 0.00000
299 5.4498 0.00000
300 5.5425 0.00000
301 5.6330 0.00000
302 5.7116 0.00000
303 5.8655 0.00000
304 5.9751 0.00000
305 6.0596 0.00000
306 6.1211 0.00000
307 6.1884 0.00000
308 6.2166 0.00000
309 6.2541 0.00000
310 6.3190 0.00000
311 6.3565 0.00000
312 6.4203 0.00000
313 6.4483 0.00000
314 6.4595 0.00000
315 6.4989 0.00000
316 6.5433 0.00000
317 6.5727 0.00000
318 6.6080 0.00000
319 6.6429 0.00000
320 6.6616 0.00000
321 6.6844 0.00000
322 6.7502 0.00000
323 6.7709 0.00000
324 6.7951 0.00000
325 6.8414 0.00000
326 6.8616 0.00000
327 6.8868 0.00000
328 6.9094 0.00000
329 6.9331 0.00000
330 6.9474 0.00000
331 6.9617 0.00000
332 6.9956 0.00000
333 7.0018 0.00000
334 7.0319 0.00000
335 7.0512 0.00000
336 7.0646 0.00000
337 7.1153 0.00000
338 7.1249 0.00000
339 7.1841 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
19.186 26.773 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.773 37.365 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.895 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.203 0.023 0.075 -0.083 -0.011 -0.033
-7.076 3.880 -0.121 -0.016 -0.043 0.048 0.007 0.019
0.203 -0.121 5.980 0.059 -0.117 -1.969 -0.015 0.045
0.023 -0.016 0.059 6.439 0.020 -0.015 -2.146 -0.008
0.075 -0.043 -0.117 0.020 5.972 0.045 -0.008 -1.963
-0.083 0.048 -1.969 -0.015 0.045 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.146 -0.008 0.005 0.735 0.003
-0.033 0.019 0.045 -0.008 -1.963 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57476.67788 57425.84923-68868.19473 1.43943 308.13805 -144.90644
Hartree 67580.37938 67203.55138-56742.27555 28.57640 301.31439 -36.98395
E(xc) -2611.09928 -2609.36964 -2610.76610 0.78154 -0.16770 -0.32740
Local ************************117721.84096 -6.18075 -612.77081 139.46361
n-local -803.72846 -795.53956 -779.31659 -9.19517 -0.59856 -4.37054
augment 337.10303 331.37804 328.74507 -0.31802 0.34616 3.11555
Kinetic 10559.32765 10467.25343 10424.46108 -6.69432 4.49281 46.61979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9032245 -25.6375569 -41.9086694 8.4090937 0.7543419 2.6106108
in kB -11.4541644 -18.4652359 -30.1843686 6.0565794 0.5433084 1.8802706
external PRESSURE = -20.0345897 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
-----------------------------------------------------------------------------------------------
0.466E+01 0.108E+02 0.732E+02 -.426E+01 -.101E+02 -.731E+02 -.438E+00 -.696E+00 -.260E-02 0.348E-03 0.189E-03 0.548E-03
0.229E+01 0.775E+01 0.231E+03 -.242E+01 -.753E+01 -.231E+03 0.666E-01 -.278E+00 -.369E+00 0.216E-03 0.219E-04 0.733E-03
0.402E+02 0.571E+02 -.456E+03 -.401E+02 -.582E+02 0.456E+03 -.204E+00 0.107E+01 -.997E-01 -.912E-04 0.620E-03 -.167E-02
0.218E+01 -.918E+01 0.508E+03 -.254E+01 0.119E+02 -.509E+03 0.338E+00 -.270E+01 0.138E+01 0.319E-03 -.526E-03 0.105E-02
0.176E+02 -.655E+00 -.756E+02 -.149E+02 0.157E+01 0.761E+02 -.283E+01 -.558E+00 -.115E+01 0.662E-03 0.742E-04 0.566E-03
0.819E+01 0.284E+00 0.375E+03 -.797E+01 -.112E+00 -.375E+03 -.201E+00 -.157E+00 0.190E+00 0.418E-04 -.155E-03 0.108E-02
-.960E+01 0.736E+01 -.214E+03 0.370E+01 -.448E+01 0.215E+03 0.593E+01 -.273E+01 -.129E+01 -.766E-03 -.881E-03 -.883E-03
0.188E+00 0.190E+00 0.748E+02 -.204E+00 -.270E+00 -.747E+02 -.300E-01 -.695E-01 0.768E-01 0.153E-03 -.265E-03 0.556E-03
-.289E+00 0.570E+01 0.228E+03 0.264E+00 -.532E+01 -.227E+03 0.424E-01 -.357E+00 -.291E+00 0.157E-03 -.603E-04 0.815E-03
0.301E+02 -.577E+02 -.441E+03 -.307E+02 0.578E+02 0.442E+03 0.536E+00 -.460E-01 -.106E+01 -.682E-04 -.281E-03 -.130E-02
0.301E+01 -.144E+02 0.509E+03 -.324E+01 0.170E+02 -.511E+03 0.240E+00 -.260E+01 0.153E+01 0.212E-03 0.188E-03 0.678E-03
0.118E+02 0.251E+01 -.102E+03 -.111E+02 -.280E+01 0.101E+03 -.340E+00 0.186E+00 0.606E+00 0.201E-03 0.137E-03 -.101E-03
0.665E+01 -.221E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.886E-01 -.270E-01 0.261E+00 -.160E-04 0.224E-03 0.948E-03
0.307E+01 0.119E+02 -.272E+03 -.212E+01 -.120E+02 0.273E+03 -.111E+01 -.339E-01 -.765E+00 0.131E-03 0.560E-03 -.599E-03
-.385E+01 -.172E+01 0.807E+02 0.397E+01 0.123E+01 -.812E+02 -.579E-01 0.408E+00 0.244E+00 -.320E-03 0.915E-05 0.475E-03
-.644E+01 0.637E+01 0.227E+03 0.644E+01 -.605E+01 -.227E+03 0.700E-01 -.327E+00 0.175E+00 -.246E-03 0.583E-04 0.798E-03
-.429E+02 0.929E+02 -.485E+03 0.400E+02 -.885E+02 0.483E+03 0.275E+01 -.438E+01 0.199E+01 0.256E-04 0.737E-04 -.111E-02
-.579E+01 -.437E+01 0.511E+03 0.535E+01 0.718E+01 -.512E+03 0.452E+00 -.279E+01 0.152E+01 0.183E-04 -.507E-03 0.135E-02
0.124E+01 -.160E+02 -.657E+02 -.169E+01 0.173E+02 0.653E+02 0.245E+00 -.391E+00 0.166E+00 -.263E-03 -.309E-03 -.128E-03
-.125E+01 0.640E+00 0.381E+03 0.130E+01 -.691E+00 -.380E+03 -.125E-01 0.498E-01 -.444E+00 -.132E-03 -.125E-03 0.876E-03
-.739E+01 -.219E+02 -.226E+03 0.102E+02 0.218E+02 0.225E+03 -.286E+01 0.845E-01 0.146E+01 0.646E-04 -.293E-03 -.748E-03
-.311E+01 -.838E+01 0.747E+02 0.294E+01 0.742E+01 -.744E+02 0.117E+00 0.889E+00 -.229E+00 -.243E-03 0.981E-05 0.348E-03
-.355E-01 0.451E+01 0.232E+03 0.323E+00 -.430E+01 -.232E+03 -.293E+00 -.181E+00 0.182E+00 0.146E-04 -.954E-04 0.101E-02
-.287E+02 -.763E+02 -.457E+03 0.250E+02 0.777E+02 0.462E+03 0.385E+01 -.136E+01 -.544E+01 0.199E-03 0.264E-03 -.135E-02
-.654E+01 -.672E+01 0.512E+03 0.596E+01 0.952E+01 -.514E+03 0.586E+00 -.278E+01 0.153E+01 0.337E-04 -.130E-04 0.119E-02
-.398E+01 0.221E+01 -.103E+03 0.307E+01 -.375E+01 0.101E+03 0.126E+01 0.872E+00 0.226E+01 -.162E-03 0.318E-03 -.192E-03
-.264E+01 -.648E+01 0.385E+03 0.244E+01 0.608E+01 -.385E+03 0.206E+00 0.392E+00 -.209E+00 -.661E-04 0.275E-03 0.662E-03
-.285E+02 0.203E+02 -.281E+03 0.252E+02 -.202E+02 0.280E+03 0.327E+01 -.260E+00 0.101E+01 -.177E-03 0.312E-03 -.691E-03
-.292E+02 0.227E+02 -.544E+03 0.327E+02 -.224E+02 0.541E+03 -.350E+01 -.597E-01 0.258E+01 0.437E-03 -.533E-03 -.122E-02
-.635E+01 0.632E+02 -.566E+03 0.370E+01 -.625E+02 0.563E+03 0.266E+01 -.841E+00 0.279E+01 -.325E-03 -.369E-03 -.157E-02
0.319E+02 -.228E+02 -.552E+03 -.261E+02 0.219E+02 0.555E+03 -.569E+01 0.899E+00 -.353E+01 -.106E-02 -.104E-03 -.178E-02
0.762E+02 -.479E+02 0.903E+03 -.960E+02 0.410E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.370E-03 -.221E-04 0.568E-03
0.523E+02 -.258E+02 -.116E+03 -.626E+02 0.380E+02 0.129E+03 0.102E+02 -.121E+02 -.129E+02 0.329E-03 0.485E-03 0.396E-03
0.108E+03 0.541E+01 0.458E+03 -.132E+03 -.713E+01 -.457E+03 0.240E+02 0.176E+01 -.446E+00 0.412E-03 -.211E-03 0.128E-02
0.805E+02 0.101E+03 -.345E+03 -.883E+02 -.111E+03 0.326E+03 0.774E+01 0.103E+02 0.185E+02 -.233E-03 0.331E-03 -.128E-02
-.382E+02 0.794E+02 0.863E+03 0.317E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.158E-03 -.757E-03 0.692E-03
-.623E+02 -.282E+02 0.696E+02 0.807E+02 0.377E+02 -.786E+02 -.184E+02 -.961E+01 0.896E+01 0.471E-03 0.170E-03 0.105E-02
-.857E+02 0.658E+01 0.447E+03 0.107E+03 -.916E+01 -.447E+03 -.212E+02 0.246E+01 -.265E+00 0.613E-04 -.170E-03 0.153E-02
0.158E+02 -.237E+02 -.624E+03 -.587E+01 0.107E+02 0.642E+03 -.996E+01 0.130E+02 -.179E+02 -.550E-03 -.972E-03 -.236E-02
0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.415E+01 -.251E-03 -.446E-03 0.180E-02
0.606E+02 -.553E+01 -.925E+02 -.744E+02 0.249E+01 0.765E+02 0.133E+02 0.237E+01 0.172E+02 -.518E-03 -.570E-03 -.202E-04
0.167E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.465E+01 0.382E-03 -.180E-03 0.157E-02
0.481E+02 -.787E+02 -.322E+03 -.535E+02 0.949E+02 0.339E+03 0.532E+01 -.163E+02 -.168E+02 0.358E-03 -.645E-03 -.554E-03
-.214E+02 0.974E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.902E+01 0.600E-03 0.222E-03 0.743E-03
0.784E+02 0.911E+02 -.859E+03 -.817E+02 -.748E+02 0.890E+03 0.330E+01 -.163E+02 -.310E+02 0.267E-03 0.626E-03 -.175E-02
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.586E+02 -.313E+03 -.652E+01 -.131E+02 0.106E+02 0.263E-03 0.627E-04 0.105E-02
-.640E+02 0.120E+03 -.931E+03 0.686E+02 -.127E+03 0.954E+03 -.450E+01 0.760E+01 -.224E+02 0.521E-03 -.476E-03 -.171E-02
0.894E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.396E-03 -.822E-04 0.972E-03
0.735E+02 -.448E+02 -.684E+02 -.890E+02 0.540E+02 0.776E+02 0.153E+02 -.902E+01 -.956E+01 0.549E-03 -.490E-03 0.622E-03
0.103E+03 -.320E+00 0.456E+03 -.127E+03 -.115E+01 -.455E+03 0.240E+02 0.155E+01 -.636E+00 0.398E-03 0.169E-03 0.121E-02
-.748E+02 -.472E+01 -.424E+03 0.931E+02 -.899E+01 0.411E+03 -.184E+02 0.137E+02 0.131E+02 -.441E-04 -.110E-03 -.136E-02
-.463E+02 0.852E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.118E-03 0.813E-03 0.826E-03
-.506E+02 -.415E+02 0.597E+02 0.652E+02 0.521E+02 -.707E+02 -.146E+02 -.105E+02 0.110E+02 0.307E-03 -.189E-03 0.328E-03
-.892E+02 0.382E+01 0.447E+03 0.111E+03 -.554E+01 -.446E+03 -.219E+02 0.166E+01 -.420E+00 0.907E-04 0.198E-03 0.140E-02
-.699E+02 0.752E+02 -.702E+03 0.904E+02 -.837E+02 0.718E+03 -.205E+02 0.860E+01 -.167E+02 -.301E-04 0.969E-03 -.149E-02
0.100E+02 0.948E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.223E+01 -.288E-03 0.226E-03 0.166E-02
0.442E+02 0.260E+02 -.142E+03 -.550E+02 -.302E+02 0.124E+03 0.112E+02 0.442E+01 0.171E+02 0.135E-03 0.590E-03 -.386E-03
0.182E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.157E+01 -.211E+02 -.403E+01 0.892E-04 0.337E-03 0.117E-02
0.596E+02 0.451E+01 -.404E+03 -.713E+02 -.268E+01 0.421E+03 0.118E+02 -.177E+01 -.172E+02 0.365E-03 0.661E-03 -.588E-03
-.355E+02 0.769E+02 0.131E+03 0.450E+02 -.960E+02 -.118E+03 -.944E+01 0.191E+02 -.132E+02 0.275E-03 -.214E-03 0.900E-03
-.409E+02 -.395E+02 0.345E+03 0.518E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.316E-03 -.121E-03 0.118E-02
-.116E+03 -.712E+02 -.913E+03 0.127E+03 0.779E+02 0.935E+03 -.104E+02 -.662E+01 -.223E+02 0.930E-03 -.271E-03 -.185E-02
0.689E+02 -.475E+02 0.909E+03 -.903E+02 0.409E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.107E-03 0.129E-03 0.114E-02
0.529E+02 -.185E+02 -.119E+03 -.659E+02 0.323E+02 0.134E+03 0.131E+02 -.138E+02 -.144E+02 -.348E-03 0.327E-03 0.203E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.417E-03 -.185E-03 0.132E-02
-.156E+02 0.114E+03 -.344E+03 0.536E+01 -.129E+03 0.326E+03 0.102E+02 0.149E+02 0.189E+02 -.229E-03 -.489E-04 -.116E-02
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.507E-04 -.434E-03 0.102E-02
-.784E+02 -.451E+02 0.116E+03 0.964E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.459E-03 -.237E-03 0.442E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.178E-03 -.123E-03 0.144E-02
-.671E+02 -.107E+03 -.489E+03 0.766E+02 0.131E+03 0.483E+03 -.948E+01 -.241E+02 0.583E+01 0.414E-03 -.744E-03 -.172E-02
-.488E-01 0.700E+02 0.696E+03 0.467E+00 -.869E+02 -.699E+03 -.326E+00 0.168E+02 0.343E+01 0.280E-03 -.563E-03 0.122E-02
0.844E+01 0.628E+02 -.126E+03 -.126E+02 -.786E+02 0.112E+03 0.533E+01 0.155E+02 0.123E+02 0.496E-03 -.783E-04 -.135E-03
0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.400E-03 -.222E-03 0.158E-02
-.759E+01 -.146E+03 -.323E+03 0.449E+00 0.167E+03 0.336E+03 0.718E+01 -.211E+02 -.138E+02 -.272E-03 -.516E-03 -.864E-03
-.311E+02 0.590E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.668E-03 0.665E-04 0.974E-03
0.148E+02 0.211E+03 -.903E+03 -.211E+02 -.233E+03 0.919E+03 0.615E+01 0.221E+02 -.160E+02 -.229E-03 0.316E-04 -.190E-02
-.146E+02 -.616E+02 0.290E+03 0.181E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 -.128E-03 0.510E-07 0.948E-03
0.758E+02 0.128E+03 -.992E+03 -.878E+02 -.131E+03 0.102E+04 0.120E+02 0.359E+01 -.294E+02 -.402E-03 0.229E-04 -.200E-02
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.607E-04 -.244E-03 0.168E-02
0.446E+02 -.581E+02 -.111E+03 -.557E+02 0.703E+02 0.126E+03 0.109E+02 -.122E+02 -.154E+02 -.276E-03 -.232E-03 -.108E-04
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.233E-03 0.132E-03 0.139E-02
-.423E+01 0.507E+01 -.491E+03 0.436E+01 -.202E+02 0.480E+03 -.126E+00 0.152E+02 0.107E+02 -.168E-03 0.272E-03 -.152E-02
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 0.412E-04 0.530E-03 0.124E-02
-.609E+02 -.366E+02 0.809E+02 0.760E+02 0.486E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 -.425E-03 0.319E-03 0.198E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.183E-03 0.219E-03 0.108E-02
-.104E+03 0.593E+02 -.649E+03 0.122E+03 -.673E+02 0.657E+03 -.179E+02 0.812E+01 -.814E+01 0.316E-04 0.603E-03 -.131E-02
0.445E+01 0.490E+02 0.702E+03 -.452E+01 -.641E+02 -.705E+03 0.157E+00 0.151E+02 0.361E+01 0.415E-03 0.479E-03 0.907E-03
0.469E+02 0.625E+02 -.183E+03 -.610E+02 -.759E+02 0.168E+03 0.131E+02 0.138E+02 0.174E+02 -.148E-03 0.255E-03 -.368E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.244E-03 0.372E-03 0.132E-02
0.240E+02 0.155E+02 -.390E+03 -.341E+02 -.924E+01 0.402E+03 0.101E+02 -.619E+01 -.123E+02 -.347E-03 0.510E-03 -.758E-03
-.362E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.421E-03 -.132E-03 0.968E-03
0.548E+02 -.112E+03 -.645E+03 -.726E+02 0.113E+03 0.626E+03 0.176E+02 -.800E+00 0.194E+02 -.471E-04 0.327E-03 -.261E-02
-.234E+02 -.527E+02 0.302E+03 0.291E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.205E-03 0.140E-03 0.919E-03
0.479E+02 -.139E+03 -.818E+03 -.215E+02 0.127E+03 0.813E+03 -.262E+02 0.127E+02 0.499E+01 -.739E-03 -.339E-04 -.188E-02
0.575E+02 0.991E+02 -.913E+03 -.650E+02 -.102E+03 0.925E+03 0.770E+01 0.327E+01 -.126E+02 -.115E-02 -.142E-02 -.212E-02
0.875E+00 -.876E+01 -.496E+03 -.210E+02 0.341E+02 0.489E+03 0.201E+02 -.254E+02 0.803E+01 -.721E-03 -.591E-03 -.191E-02
-.912E+02 -.171E+03 -.942E+03 0.121E+03 0.165E+03 0.968E+03 -.294E+02 0.548E+01 -.259E+02 0.169E-03 0.670E-03 -.160E-02
-.102E+03 0.672E+01 -.922E+03 0.124E+03 0.245E+02 0.933E+03 -.218E+02 -.311E+02 -.105E+02 0.328E-03 -.784E-03 -.144E-02
0.876E+02 -.152E+03 -.694E+03 -.997E+02 0.176E+03 0.668E+03 0.121E+02 -.235E+02 0.259E+02 0.351E-03 -.472E-03 -.136E-02
-.106E+03 0.937E+02 -.913E+03 0.974E+02 -.126E+03 0.931E+03 0.818E+01 0.324E+02 -.179E+02 0.308E-03 -.102E-02 -.160E-03
0.153E+03 -.129E+03 -.865E+03 -.184E+03 0.142E+03 0.850E+03 0.314E+02 -.137E+02 0.154E+02 -.141E-02 0.190E-03 -.717E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.590E-04 0.140E-04 0.986E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.105E-04 -.144E-03 0.653E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.163E-03 0.291E-03 0.165E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.472E-04 0.126E-03 0.111E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.700E-04 0.230E-03 0.195E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.350E-04 -.124E-03 0.110E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.857E-04 0.287E-03 0.274E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.368E-04 0.896E-04 0.148E-03
-.298E+02 0.431E+02 -.298E+02 0.351E+02 -.466E+02 0.254E+02 -.535E+01 0.353E+01 0.437E+01 -.154E-03 -.654E-05 -.203E-03
0.460E+02 0.546E+02 -.938E+02 -.517E+02 -.592E+02 0.903E+02 0.573E+01 0.465E+01 0.345E+01 0.128E-03 0.187E-03 -.216E-03
0.500E+02 -.753E+02 -.144E+03 -.552E+02 0.818E+02 0.144E+03 0.521E+01 -.639E+01 0.606E+00 0.213E-04 0.102E-03 -.260E-03
-.254E+02 0.750E+02 -.160E+03 0.278E+02 -.828E+02 0.161E+03 -.239E+01 0.777E+01 -.347E+00 0.456E-04 -.104E-03 -.273E-03
0.284E+02 -.389E+01 -.197E+03 -.327E+02 0.127E+01 0.204E+03 0.429E+01 0.260E+01 -.653E+01 -.304E-05 -.106E-03 -.134E-03
-.798E+02 -.499E+02 -.153E+03 0.865E+02 0.550E+02 0.154E+03 -.661E+01 -.504E+01 -.464E+00 0.743E-03 0.427E-03 -.487E-04
-.125E+02 -.151E+02 -.195E+03 0.153E+02 0.150E+02 0.202E+03 -.285E+01 -.406E-02 -.763E+01 -.228E-03 0.542E-04 0.160E-03
0.488E+02 -.673E+02 -.203E+03 -.514E+02 0.711E+02 0.210E+03 0.241E+01 -.373E+01 -.720E+01 -.167E-03 0.847E-04 -.168E-03
-----------------------------------------------------------------------------------------------
-.951E+02 -.789E+02 0.548E+02 0.419E-12 0.142E-13 0.225E-11 0.952E+02 0.789E+02 -.547E+02 -.141E-02 -.232E-02 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.035550 0.047214 0.012436
3.59852 1.21201 7.19910 -0.065511 -0.053695 0.024286
2.95572 0.87375 14.27549 -0.023682 -0.010763 0.205425
0.93550 3.87752 3.50982 -0.017544 -0.008992 0.087302
0.86725 3.72603 10.84013 -0.175682 0.353498 -0.650101
3.38170 3.61775 5.35951 0.015789 0.014343 0.071204
3.33510 3.40260 12.57501 0.032452 0.154888 0.107801
1.21249 6.15458 8.95201 -0.046672 -0.150588 0.110969
3.65594 6.08705 7.18763 0.016622 0.023424 0.119179
3.09819 5.80168 14.39394 -0.139918 -0.010930 -0.253236
1.06302 8.73520 3.43736 0.015910 -0.008615 0.092302
0.81718 8.54004 10.86348 0.288470 -0.099170 -0.028175
3.46113 8.49872 5.35635 -0.002141 -0.049932 0.095310
3.32911 8.20039 12.62382 -0.163453 -0.076817 -0.042247
6.04509 1.69179 9.06343 0.063758 -0.082867 -0.230606
8.42924 0.96791 7.22369 0.072371 -0.006276 -0.006816
7.90169 1.20704 14.46673 -0.137352 -0.031209 -0.059460
5.77098 3.59982 3.48316 0.012133 0.023349 0.073931
5.80366 4.14238 10.80307 -0.197399 0.884634 -0.288608
8.20936 3.39079 5.37960 0.033808 -0.001206 0.099193
8.12444 3.44665 12.55841 -0.072558 0.016538 0.025498
6.11699 6.61877 9.02632 -0.053752 -0.068020 0.112670
8.49158 5.89577 7.15046 -0.005769 0.034530 0.091907
7.90783 6.41424 15.31700 0.219761 0.095224 -0.161302
5.84218 8.47711 3.46119 -0.000260 0.012807 0.082929
5.70641 9.01642 10.85556 0.350987 -0.673635 0.460815
8.30775 8.28976 5.30811 0.003346 -0.012692 0.121321
8.14539 8.34273 12.77505 -0.082742 -0.186576 0.106237
9.38536 3.77799 15.24515 0.011351 0.186001 0.029879
5.25617 2.20207 15.28314 0.015909 -0.152884 -0.094990
5.78481 4.91879 16.84723 0.056822 -0.012059 -0.038270
0.65333 0.17188 2.42458 -0.010096 -0.011564 -0.032706
0.74994 0.30361 10.27605 -0.112541 0.005204 -0.064328
2.89341 2.36961 6.29161 -0.003632 0.039497 -0.019021
2.95653 1.84148 12.95414 -0.040282 -0.116012 -0.095549
1.46045 2.64167 2.52413 0.008787 0.007755 -0.042480
1.47769 2.71859 9.72552 -0.026488 -0.104923 -0.037369
4.03057 4.79419 6.27937 0.009392 -0.111407 -0.061760
3.45253 4.29569 13.93531 -0.045018 -0.035287 -0.020696
4.48867 3.03385 4.31613 0.055936 -0.022543 -0.049536
4.32554 3.67707 11.26406 -0.465526 -0.672784 1.188991
2.12600 4.26732 4.55778 -0.073931 0.019117 -0.053185
1.88890 3.96613 12.04228 -0.026898 -0.055395 -0.017075
2.56083 0.70821 8.35057 0.037711 -0.001214 -0.023467
1.46793 0.71247 14.93417 0.048873 -0.012746 -0.089076
0.09234 1.43359 7.87808 -0.021493 0.025074 -0.033554
8.73626 2.25273 15.42509 0.047521 0.001234 0.020511
0.45069 5.09392 2.57366 0.006833 -0.002443 -0.018668
0.64666 5.15975 10.10701 -0.252012 0.127197 -0.361457
2.96019 7.25541 6.28748 -0.024555 0.084668 -0.070333
3.65226 6.71498 13.15743 -0.068645 -0.009575 -0.052879
1.57142 7.45479 2.50207 0.002855 -0.012598 -0.034074
1.35941 7.60751 9.65855 -0.035828 0.098318 0.048430
4.06550 9.69238 6.28906 0.017592 -0.062143 -0.041238
3.64590 9.21042 13.85757 -0.005784 0.055835 0.037644
4.59993 7.91068 4.35144 0.058247 0.007844 -0.045127
4.24174 8.50351 11.33393 0.362029 0.216868 -0.445108
2.23129 9.13437 4.50555 -0.069784 0.022345 -0.054567
1.77536 8.43675 12.17843 0.067478 0.060850 0.024385
2.65578 5.64968 8.40041 0.026481 0.019995 -0.057243
0.23574 6.28246 7.66394 0.004494 0.045910 -0.059637
8.97824 5.25277 15.90639 0.050889 0.093410 -0.042013
5.39286 9.64919 2.45196 0.025818 -0.018517 -0.027730
5.56414 0.80571 10.34677 0.074629 -0.045665 0.253949
7.92117 1.92295 6.01240 -0.025491 0.063331 -0.026413
7.61613 1.95916 13.03065 0.017300 -0.032154 0.075508
6.29447 2.33133 2.54012 -0.008666 -0.006018 -0.032335
6.37552 3.18754 9.61375 0.062140 -0.055800 0.197715
8.52188 4.35878 6.64657 -0.009201 -0.109834 -0.089130
8.94743 4.18252 13.72657 0.008973 0.005802 0.056904
9.45771 3.23266 4.35854 0.092047 -0.016914 -0.078103
9.17844 3.20512 11.41567 1.180288 -0.331107 -1.830442
6.93539 3.97313 4.56129 -0.069518 0.019899 -0.051336
6.83818 4.25940 12.05413 0.034680 0.004527 0.015523
7.34988 0.97375 8.43341 -0.100479 0.028984 0.069544
6.48854 1.05562 15.30406 -0.116218 0.038759 -0.018140
4.90850 1.83569 7.92020 0.041620 0.015926 0.057431
3.82623 1.46397 15.53851 -0.010789 0.039481 -0.156549
5.35614 4.78866 2.48025 0.012844 0.010066 -0.045932
5.68422 5.66589 10.26642 -0.199085 0.030034 -0.321867
8.00619 6.80270 5.89388 -0.017786 0.076883 -0.069650
8.04349 6.99581 13.74964 -0.003187 0.072871 0.133163
6.33458 7.19421 2.52223 0.011448 0.002922 -0.030399
6.27448 8.11851 9.63065 -0.021540 0.120078 -0.060803
8.62408 9.22829 6.60010 0.003498 -0.071128 -0.059542
8.58748 9.53353 13.93060 -0.025193 0.102045 0.034658
9.55504 8.15649 4.28762 0.093660 -0.006164 -0.073829
9.08290 8.09782 11.38952 -0.950324 0.286255 2.001216
7.03777 8.88650 4.49301 -0.086520 0.050299 -0.076263
6.70829 8.84226 12.16550 0.066948 0.022811 0.059010
7.51958 6.08489 8.43223 -0.003266 -0.014270 -0.027862
6.45961 5.71603 15.55446 -0.185875 -0.079232 0.126537
5.02470 6.66391 7.83341 -0.033236 0.016157 -0.081727
3.94808 5.93911 15.77263 0.180500 -0.091919 -0.007091
5.33803 3.41845 16.33442 0.119628 0.134455 0.130284
5.27532 2.69374 13.69911 -0.014424 -0.056982 0.137436
8.12160 7.63612 16.39723 0.087035 -0.011580 -0.025993
1.16852 3.58051 15.76031 0.008795 0.051550 -0.006723
1.57303 6.32385 14.64783 -0.051979 0.050930 -0.102585
7.00259 4.53333 17.93545 0.050077 -0.013838 -0.069401
4.75770 5.71332 17.92019 0.336600 -0.189960 0.287522
0.96103 1.11568 2.52083 -0.000960 -0.003599 0.005179
1.90207 2.92574 1.70741 0.006412 -0.012074 0.018560
0.89076 5.98822 2.57460 -0.001104 -0.008496 0.010584
2.00258 7.70348 1.66802 0.000606 -0.009926 0.034330
5.72800 0.84158 2.53904 0.001134 -0.013337 -0.012569
6.67070 2.59686 1.68494 0.001019 -0.006024 0.023031
5.73064 5.71084 2.54542 0.005421 -0.006873 0.007831
6.72419 7.44694 1.66909 0.007569 -0.013349 0.030406
5.96628 2.23248 13.16890 -0.038064 0.050653 0.040230
0.79407 0.15516 14.49737 -0.023433 0.000071 0.017566
7.49690 8.37463 16.29929 0.035766 0.073239 0.069174
1.43484 2.63809 15.78823 0.023909 0.000389 0.006132
1.08747 5.99938 15.42704 -0.022212 -0.024967 0.031070
7.75865 5.14096 17.97264 0.108141 -0.012722 -0.041901
5.11916 5.70222 18.82853 -0.021348 -0.088369 -0.253533
3.64295 6.37922 16.58029 -0.170724 0.132389 0.072754
-----------------------------------------------------------------------------------
total drift: 0.052295 -0.002026 0.042798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3547465265 eV
energy without entropy= -846.4989145233 energy(sigma->0) = -846.40280253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.478 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.996 0.512 2.139
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.458 2.009
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.598 0.882 0.424 1.904
29 0.623 0.958 0.476 2.057
30 0.622 0.962 0.484 2.068
31 0.607 0.911 0.443 1.961
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
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 1.239 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.964 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.196
77 1.231 3.006 0.005 4.241
78 1.243 2.969 0.007 4.220
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.957 0.004 4.189
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.975 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.239 2.997 0.009 4.245
95 1.227 2.997 0.004 4.229
96 1.246 2.975 0.010 4.232
97 1.245 2.951 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.242 2.966 0.010 4.219
100 1.246 2.944 0.011 4.200
101 1.248 2.939 0.011 4.198
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.160
116 0.153 0.006 0.000 0.159
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.27 16.09 363.47
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1104.217
User time (sec): 882.602
System time (sec): 221.615
Elapsed time (sec): 1104.633
Maximum memory used (kb): 949400.
Average memory used (kb): N/A
Minor page faults: 348567
Major page faults: 0
Voluntary context switches: 25523